LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 Created orthogonal box = (0 0 0) to (6.29945 3.63699 172.236) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.39926 7.27398 8.90876 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 = 15.3278 ghost atom cutoff = 15.3278 binsize = 7.6639, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -123.52057 -123.52057 4511.7942 -356.08866 -356.08866 14247.56 -123.52057 0 100 -125.41832 -125.41832 147.47738 266.25751 -85.716706 261.89135 -125.41832 0 200 -125.43548 -125.43548 -86.844383 -93.823293 -4.9934977 -161.71636 -125.43548 0 300 -125.44052 -125.44052 -4.1019456 -2.370417 -12.574751 2.6393308 -125.44052 0 400 -125.44103 -125.44103 -3.1222265 0.1901869 -1.1148432 -8.442023 -125.44103 0 500 -125.44134 -125.44134 8.2538623 7.5866454 11.518269 5.6566728 -125.44134 0 600 -125.44143 -125.44143 -0.51687516 -0.41137328 -0.25069104 -0.88856114 -125.44143 0 700 -125.4415 -125.4415 1.9959546 0.55857741 3.0911172 2.3381693 -125.4415 0 800 -125.7006 -125.7006 -511.95884 -427.64939 -408.3538 -699.87331 -125.7006 0 900 -125.799 -125.799 -10.042368 -209.90074 157.97609 21.797542 -125.799 0 1000 -125.84278 -125.84278 16.410221 12.156847 24.744602 12.329216 -125.84278 0 1100 -125.85738 -125.85738 -8.5060137 32.947671 -50.461545 -8.0041679 -125.85738 0 1200 -125.88038 -125.88038 16.53115 43.340138 15.115618 -8.862307 -125.88038 0 1300 -125.88823 -125.88823 26.634854 -81.225058 51.765153 109.36447 -125.88823 0 1400 -125.89336 -125.89336 7.7204309 -13.817449 18.529442 18.4493 -125.89336 0 1500 -125.8966 -125.8966 16.219316 15.246594 15.181499 18.229856 -125.8966 0 1600 -125.89736 -125.89736 0.38081631 -4.2270121 4.2001639 1.1692971 -125.89736 0 1700 -125.89754 -125.89754 -3.9474334 12.746882 -19.863949 -4.7252333 -125.89754 0 1800 -125.89789 -125.89789 2.2464869 1.3099245 1.9464406 3.4830958 -125.89789 0 1900 -125.89794 -125.89794 0.6826325 0.5360054 0.65684887 0.85504322 -125.89794 0 2000 -125.89795 -125.89795 -3.3075716 -0.48828976 -1.6896209 -7.744804 -125.89795 0 2100 -125.89796 -125.89796 1.2472949 6.2151793 -0.56850442 -1.9047903 -125.89796 0 2200 -125.89796 -125.89796 -0.39849859 -0.3816682 0.81301794 -1.6268455 -125.89796 0 2300 -125.89797 -125.89797 -0.025627413 -0.046992185 0.013184351 -0.043074406 -125.89797 0 2400 -125.89797 -125.89797 0.14315565 0.24683363 0.11136927 0.07126404 -125.89797 0 2500 -125.89797 -125.89797 -0.050545831 -0.1012975 -0.010028894 -0.040311096 -125.89797 0 2600 -125.89797 -125.89797 -0.0021215883 -0.0037112206 -0.0015444618 -0.0011090824 -125.89797 0 2657 -125.89797 -125.89797 0.0032620522 0.0020691918 -0.0060009212 0.013717886 -125.89797 0 Loop time of 12.6557 on 1 procs for 2657 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 = -123.520570275 -125.89796567 -125.89796567 Force two-norm initial, final = 37.0451 3.8874e-05 Force max component initial, final = 35.0912 3.37868e-05 Final line search alpha, max atom move = 1 3.37868e-05 Iterations, force evaluations = 2657 5308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4085 | 7.4085 | 7.4085 | 0.0 | 58.54 Neigh | 3.6515 | 3.6515 | 3.6515 | 0.0 | 28.85 Comm | 0.65177 | 0.65177 | 0.65177 | 0.0 | 5.15 Output | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9432 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48926 ave 48926 max 48926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48926 Ave neighs/atom = 421.776 Neighbor list builds = 1464 Dangerous builds = 959 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657 -123.50656 -123.50656 4488.8036 936.25797 -1610.8092 14140.962 -123.50656 0 2700 -125.3062 -125.3062 -137.01403 334.21915 -429.51861 -315.74262 -125.3062 0 2800 -125.38846 -125.38846 -127.11968 -72.062387 -67.054335 -242.24231 -125.38846 0 2900 -125.40292 -125.40292 13.222638 18.200698 49.56609 -28.098875 -125.40292 0 3000 -125.62263 -125.62263 -76.066374 290.88554 -463.94546 -55.139205 -125.62263 0 3100 -125.78673 -125.78673 -22.612715 -53.811282 6.2878622 -20.314725 -125.78673 0 3200 -125.85066 -125.85066 -104.97852 -131.56506 -104.53349 -78.836998 -125.85066 0 3300 -125.88681 -125.88681 210.34779 -135.23102 199.20373 567.07067 -125.88681 0 3400 -125.90079 -125.90079 -28.508207 93.361002 -209.97363 31.088008 -125.90079 0 3500 -125.91568 -125.91568 -39.028654 -143.8596 -6.520337 33.293978 -125.91568 0 3600 -125.92516 -125.92516 10.642305 -0.48818619 8.6260152 23.789087 -125.92516 0 3700 -125.92569 -125.92569 23.957137 42.153974 12.599703 17.117734 -125.92569 0 3800 -125.92605 -125.92605 -2.3110623 -7.900561 0.1241 0.84327392 -125.92605 0 3900 -125.9262 -125.9262 0.18529766 5.9996659 -4.173504 -1.270269 -125.9262 0 4000 -125.92632 -125.92632 0.4562779 1.459305 0.67060795 -0.76107923 -125.92632 0 4100 -125.92636 -125.92636 0.14331175 -2.5940703 2.986936 0.037069618 -125.92636 0 4200 -125.92638 -125.92638 -1.2659763 -1.8116489 -0.092888006 -1.8933919 -125.92638 0 4300 -125.92639 -125.92639 0.036097703 -1.1043085 0.19467839 1.0179232 -125.92639 0 4400 -125.92639 -125.92639 -0.088493522 -0.078787626 -0.19220689 0.0055139528 -125.92639 0 4500 -125.9264 -125.9264 -3.0562962 -1.1829068 -6.4045348 -1.5814468 -125.9264 0 4600 -125.9264 -125.9264 0.11035302 0.15580113 0.01998325 0.15527469 -125.9264 0 4700 -125.9264 -125.9264 0.17313996 0.95561632 -0.21244984 -0.22374661 -125.9264 0 4800 -125.9264 -125.9264 -0.011142646 -0.049319088 0.090286104 -0.074394953 -125.9264 0 4900 -125.9264 -125.9264 -0.047155893 -0.21684209 0.10686808 -0.031493659 -125.9264 0 5000 -125.9264 -125.9264 0.013746733 -0.0075693677 0.038226944 0.010582624 -125.9264 0 5100 -125.9264 -125.9264 0.0049800452 -0.010759393 0.043389628 -0.0176901 -125.9264 0 5200 -125.9264 -125.9264 0.020446066 0.015725793 0.025262847 0.020349557 -125.9264 0 5300 -125.9264 -125.9264 0.0012116288 0.00090517163 0.0042450614 -0.0015153466 -125.9264 0 5400 -125.9264 -125.9264 0.0012146772 0.001674392 0.00096606769 0.001003572 -125.9264 0 5500 -125.9264 -125.9264 -7.9900409e-06 -1.4121526e-05 -5.748254e-07 -9.2737717e-06 -125.9264 0 5600 -125.9264 -125.9264 -9.3271939e-07 6.5657735e-07 -2.1763592e-06 -1.2783763e-06 -125.9264 0 5700 -125.9264 -125.9264 -7.8381575e-07 -6.1588079e-07 2.5295592e-06 -4.2651256e-06 -125.9264 0 5800 -125.9264 -125.9264 3.8372753e-08 9.247458e-08 -6.5533169e-09 2.9196996e-08 -125.9264 0 5900 -125.9264 -125.9264 1.5845613e-09 9.9832508e-09 -5.8611409e-09 6.3157395e-10 -125.9264 0 6000 -125.9264 -125.9264 -1.2151162e-09 1.5642451e-08 -8.101478e-09 -1.1186322e-08 -125.9264 0 6029 -125.9264 -125.9264 -3.5754749e-09 -3.2625474e-09 -4.5356902e-09 -2.9281871e-09 -125.9264 0 Loop time of 13.543 on 1 procs for 3372 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 = -123.506558135 -125.926404207 -125.926404207 Force two-norm initial, final = 37.0124 1.70977e-11 Force max component initial, final = 34.8335 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 3372 6739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8553 | 8.8553 | 8.8553 | 0.0 | 65.39 Neigh | 2.849 | 2.849 | 2.849 | 0.0 | 21.04 Comm | 0.62204 | 0.62204 | 0.62204 | 0.0 | 4.59 Output | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.216 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 1134 Dangerous builds = 742 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6029 -125.9264 -125.9264 -3.6107479e-09 -3.2664289e-09 -4.6411706e-09 -2.9246443e-09 -125.9264 0 6060 -125.9264 -125.9264 -5.6764795e-10 1.8901432e-09 -4.3463398e-09 7.5325275e-10 -125.9264 0 Loop time of 0.0866179 on 1 procs for 31 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 = -125.926404207 -125.926404207 -125.926404207 Force two-norm initial, final = 1.67793e-11 1.209e-11 Force max component initial, final = 1.14312e-11 1.0705e-11 Final line search alpha, max atom move = 1 1.0705e-11 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079386 | 0.079386 | 0.079386 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.005382 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 6060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6060 -125.91244 -125.91244 27.85455 -141.18239 151.09365 73.652382 -125.91244 0 6100 -125.91273 -125.91273 2.0968284 1.9488172 -0.23602387 4.5776918 -125.91273 0 6200 -125.91274 -125.91274 0.0036832753 0.35043495 -0.85140897 0.51202385 -125.91274 0 6300 -125.91275 -125.91275 -0.034827398 -0.011519208 -0.035782696 -0.057180291 -125.91275 0 6400 -125.91275 -125.91275 0.005267666 -0.030650976 -0.0070009847 0.053454958 -125.91275 0 6500 -125.91275 -125.91275 -0.0009781101 -0.0015191502 -0.00028057409 -0.001134606 -125.91275 0 6600 -125.91275 -125.91275 5.7124383e-05 0.0002591492 0.00041361779 -0.00050139384 -125.91275 0 6700 -125.91275 -125.91275 2.5712971e-05 -8.3116438e-05 0.00018381126 -2.3555908e-05 -125.91275 0 6800 -125.91275 -125.91275 4.0697847e-08 2.8124447e-06 2.1786235e-06 -4.8689747e-06 -125.91275 0 6856 -125.91275 -125.91275 2.852204e-09 -5.9870382e-10 -7.9345198e-09 1.7089836e-08 -125.91275 0 Loop time of 2.28651 on 1 procs for 796 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.912441359 -125.912745103 -125.912745103 Force two-norm initial, final = 0.542386 4.85491e-11 Force max component initial, final = 0.372144 4.20913e-11 Final line search alpha, max atom move = 1 4.20913e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.861 | 1.861 | 1.861 | 0.0 | 81.39 Neigh | 0.058938 | 0.058938 | 0.058938 | 0.0 | 2.58 Comm | 0.065149 | 0.065149 | 0.065149 | 0.0 | 2.85 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.3003 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -125.87799 -125.87799 70.453972 -124.56291 152.43645 183.48838 -125.87799 0 6900 -125.87925 -125.87925 -1.4247608 7.5443087 -8.1184555 -3.7001357 -125.87925 0 7000 -125.87931 -125.87931 -0.35794585 -0.20818832 -0.2772054 -0.58844384 -125.87931 0 7100 -125.87931 -125.87931 0.098398046 0.1010435 0.071116191 0.12303445 -125.87931 0 7200 -125.87931 -125.87931 0.034928648 0.015361664 0.056909596 0.032514685 -125.87931 0 7300 -125.87931 -125.87931 3.2674511e-05 4.3730511e-05 1.487186e-05 3.9421162e-05 -125.87931 0 7400 -125.87931 -125.87931 5.5019251e-06 -8.0633336e-06 1.5634681e-05 8.9344281e-06 -125.87931 0 7500 -125.87931 -125.87931 -5.0593977e-08 -9.2311628e-08 -1.3789772e-08 -4.5680531e-08 -125.87931 0 7600 -125.87931 -125.87931 8.2275139e-09 7.7914173e-09 7.2185981e-09 9.6725264e-09 -125.87931 0 7626 -125.87931 -125.87931 1.7285774e-08 1.4183935e-08 2.1683913e-08 1.5989474e-08 -125.87931 0 Loop time of 2.34588 on 1 procs for 770 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 = -125.877989242 -125.87931444 -125.87931444 Force two-norm initial, final = 0.671503 7.53303e-11 Force max component initial, final = 0.451962 5.34091e-11 Final line search alpha, max atom move = 1 5.34091e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9137 | 1.9137 | 1.9137 | 0.0 | 81.58 Neigh | 0.15664 | 0.15664 | 0.15664 | 0.0 | 6.68 Comm | 0.074937 | 0.074937 | 0.074937 | 0.0 | 3.19 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.04 Other | | 0.1994 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 7626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7626 -125.8352 -125.8352 93.325171 -100.98197 141.96905 238.98843 -125.8352 0 7700 -125.83722 -125.83722 0.2164354 7.7896711 -1.0690798 -6.0712851 -125.83722 0 7800 -125.83729 -125.83729 0.15652297 -0.1596718 0.24192792 0.38731278 -125.83729 0 7900 -125.83729 -125.83729 -0.12451997 -0.046058018 -0.26300023 -0.064501665 -125.83729 0 8000 -125.83729 -125.83729 -0.19003619 -0.21262498 -0.23553301 -0.12195058 -125.83729 0 8100 -125.83729 -125.83729 -0.051303002 -0.047911614 -0.052416661 -0.053580729 -125.83729 0 8200 -125.83729 -125.83729 -0.047099395 -0.022584443 -0.033608992 -0.08510475 -125.83729 0 8300 -125.83729 -125.83729 -0.015668699 -0.0040234516 -0.01083089 -0.032151757 -125.83729 0 8400 -125.83729 -125.83729 -6.2056148e-05 -0.0017431781 0.0019586729 -0.00040166324 -125.83729 0 8500 -125.83729 -125.83729 -1.4097272e-05 -1.4310963e-05 -6.1999622e-06 -2.178089e-05 -125.83729 0 8600 -125.83729 -125.83729 -3.4263183e-09 -5.8311467e-09 -1.2887157e-08 8.4393491e-09 -125.83729 0 8642 -125.83729 -125.83729 -3.5612874e-10 -2.4222688e-10 -9.9610067e-10 1.6994132e-10 -125.83729 0 Loop time of 3.24392 on 1 procs for 1016 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 = -125.835200684 -125.837286824 -125.837286824 Force two-norm initial, final = 0.74137 3.29085e-12 Force max component initial, final = 0.588765 2.45418e-12 Final line search alpha, max atom move = 1 2.45418e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5909 | 2.5909 | 2.5909 | 0.0 | 79.87 Neigh | 0.18146 | 0.18146 | 0.18146 | 0.0 | 5.59 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 5.25 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.04 Other | | 0.2998 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8642 -125.79312 -125.79312 93.577207 -83.33853 118.51847 245.55168 -125.79312 0 8700 -125.79514 -125.79514 -4.015985 -17.516551 -5.3191713 10.787767 -125.79514 0 8800 -125.79522 -125.79522 0.35493017 0.30309215 0.39107765 0.37062071 -125.79522 0 8900 -125.79522 -125.79522 -0.0097687484 -0.31433209 0.24248311 0.042542728 -125.79522 0 9000 -125.79522 -125.79522 0.019041044 -0.32779393 0.60210959 -0.21719253 -125.79522 0 9100 -125.79522 -125.79522 0.0022150722 0.017690265 0.0091556629 -0.020200711 -125.79522 0 9200 -125.79522 -125.79522 -0.0018648561 -0.0099785369 -0.0042066165 0.0085905851 -125.79522 0 9300 -125.79522 -125.79522 -0.0042233174 -0.015595907 -0.017407355 0.020333309 -125.79522 0 9400 -125.79522 -125.79522 0.00031893131 -0.00047730293 -0.00065940521 0.0020935021 -125.79522 0 9500 -125.79522 -125.79522 -2.8291622e-06 -0.00012130759 9.3703273e-05 1.9116834e-05 -125.79522 0 9600 -125.79522 -125.79522 -3.3546311e-07 -7.1587178e-08 -4.3726391e-07 -4.9753825e-07 -125.79522 0 9700 -125.79522 -125.79522 1.8867177e-09 4.8502339e-10 3.3259242e-09 1.8492054e-09 -125.79522 0 9800 -125.79522 -125.79522 -2.0706397e-09 -5.5193705e-09 -3.2795367e-09 2.5869881e-09 -125.79522 0 9865 -125.79522 -125.79522 -8.2699208e-10 -1.8060346e-09 -1.1192198e-09 4.4427814e-10 -125.79522 0 Loop time of 3.78729 on 1 procs for 1223 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 = -125.793123043 -125.795219175 -125.795219175 Force two-norm initial, final = 0.715952 5.47733e-12 Force max component initial, final = 0.605072 4.45194e-12 Final line search alpha, max atom move = 1 4.45194e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0517 | 3.0517 | 3.0517 | 0.0 | 80.58 Neigh | 0.20182 | 0.20182 | 0.20182 | 0.0 | 5.33 Comm | 0.17009 | 0.17009 | 0.17009 | 0.0 | 4.49 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.04 Other | | 0.3618 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 9865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9865 -125.75682 -125.75682 83.322714 -63.189685 100.10805 213.04978 -125.75682 0 9900 -125.75828 -125.75828 -28.548162 -22.792193 -4.6222234 -58.230071 -125.75828 0 10000 -125.75842 -125.75842 1.838776 1.8396197 0.28060632 3.396102 -125.75842 0 10100 -125.75843 -125.75843 -0.14309461 -0.07511329 -0.27857945 -0.075591102 -125.75843 0 10200 -125.75843 -125.75843 -0.0070027107 -0.010464964 0.039809072 -0.05035224 -125.75843 0 10300 -125.75843 -125.75843 -0.046617509 0.0035236022 -0.10317213 -0.040203996 -125.75843 0 10400 -125.75843 -125.75843 -0.026522135 0.0045495572 -0.054013776 -0.030102185 -125.75843 0 10500 -125.75843 -125.75843 -0.0051052107 0.00033665869 -0.011383147 -0.0042691438 -125.75843 0 10592 -125.75843 -125.75843 0.010551096 0.016047482 0.0035086099 0.012097195 -125.75843 0 Loop time of 2.36319 on 1 procs for 727 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 = -125.756821204 -125.758425599 -125.758425599 Force two-norm initial, final = 0.612676 5.32733e-05 Force max component initial, final = 0.525102 3.9564e-05 Final line search alpha, max atom move = 1 3.9564e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8192 | 1.8192 | 1.8192 | 0.0 | 76.98 Neigh | 0.19131 | 0.19131 | 0.19131 | 0.0 | 8.10 Comm | 0.098587 | 0.098587 | 0.098587 | 0.0 | 4.17 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.04 Other | | 0.253 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 101 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 : 10592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10592 -125.72912 -125.72912 60.952404 -45.06096 67.163338 160.75483 -125.72912 0 10600 -125.72976 -125.72976 -7.6938957 -5.3315149 -7.0821857 -10.667987 -125.72976 0 10700 -125.73005 -125.73005 0.086605722 -1.2589165 1.1586256 0.36010808 -125.73005 0 10800 -125.73006 -125.73006 0.11012087 0.21962318 -0.56042812 0.67116755 -125.73006 0 10900 -125.73006 -125.73006 0.12018441 0.065343757 0.10930158 0.18590788 -125.73006 0 11000 -125.73006 -125.73006 -0.00023595203 -0.0018018035 -0.00043425394 0.0015282014 -125.73006 0 11100 -125.73006 -125.73006 1.5151136e-05 5.7689854e-05 -7.3134345e-05 6.0897898e-05 -125.73006 0 11200 -125.73006 -125.73006 1.700555e-05 2.0005247e-05 2.3790378e-05 7.2210245e-06 -125.73006 0 11300 -125.73006 -125.73006 -1.7401136e-09 -7.8160694e-09 1.8780667e-09 7.1766198e-10 -125.73006 0 11326 -125.73006 -125.73006 -3.5171953e-07 -3.396237e-07 -3.6401395e-07 -3.5152094e-07 -125.73006 0 Loop time of 2.36934 on 1 procs for 734 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.729117128 -125.730055605 -125.730055605 Force two-norm initial, final = 0.453066 1.50444e-09 Force max component initial, final = 0.396293 8.97478e-10 Final line search alpha, max atom move = 1 8.97478e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8534 | 1.8534 | 1.8534 | 0.0 | 78.23 Neigh | 0.1844 | 0.1844 | 0.1844 | 0.0 | 7.78 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 5.43 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.2017 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 11326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11326 -125.71149 -125.71149 39.797674 -26.080189 41.633752 103.83946 -125.71149 0 11400 -125.71188 -125.71188 -8.0234154 -5.1580048 -10.68327 -8.2289716 -125.71188 0 11500 -125.71189 -125.71189 -0.28859906 -1.6106628 -0.58363889 1.3285045 -125.71189 0 11600 -125.71189 -125.71189 0.42656167 0.28001166 0.057049213 0.94262413 -125.71189 0 11700 -125.71189 -125.71189 -0.02576856 0.0036778094 -0.041944771 -0.039038717 -125.71189 0 11800 -125.71189 -125.71189 0.0056764464 -0.016657569 0.017187928 0.01649898 -125.71189 0 11900 -125.71189 -125.71189 -4.1727328e-05 0.00019406862 0.00012224707 -0.00044149768 -125.71189 0 11943 -125.71189 -125.71189 9.44389e-05 0.00013038846 5.3874812e-05 9.9053428e-05 -125.71189 0 Loop time of 1.92075 on 1 procs for 617 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 = -125.711494556 -125.711885819 -125.711885819 Force two-norm initial, final = 0.289278 5.42658e-07 Force max component initial, final = 0.256025 3.21527e-07 Final line search alpha, max atom move = 1 3.21527e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 75.50 Neigh | 0.13365 | 0.13365 | 0.13365 | 0.0 | 6.96 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 5.74 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.04 Other | | 0.2258 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 11943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11943 -125.70464 -125.70464 13.834811 -13.695346 15.30729 39.892489 -125.70464 0 12000 -125.70469 -125.70469 -0.32309936 -0.7363826 1.0206312 -1.2535467 -125.70469 0 12100 -125.7047 -125.7047 -0.29795952 -0.33461509 -0.35322518 -0.20603828 -125.7047 0 12200 -125.7047 -125.7047 -0.070845778 -0.18010902 -0.0099412848 -0.02248703 -125.7047 0 12300 -125.7047 -125.7047 -0.1166143 -0.079453777 -0.11353234 -0.15685679 -125.7047 0 12400 -125.7047 -125.7047 -0.0028474994 0.014958893 -0.010046362 -0.013455029 -125.7047 0 12500 -125.7047 -125.7047 2.8977033e-05 5.3854339e-05 2.7328579e-05 5.7481821e-06 -125.7047 0 12510 -125.7047 -125.7047 -4.8427203e-05 -6.1314154e-05 -2.7856626e-05 -5.6110828e-05 -125.7047 0 Loop time of 1.78056 on 1 procs for 567 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704636896 -125.704697951 -125.704697951 Force two-norm initial, final = 0.113064 2.18169e-07 Force max component initial, final = 0.0983684 1.51199e-07 Final line search alpha, max atom move = 1 1.51199e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 79.87 Neigh | 0.08937 | 0.08937 | 0.08937 | 0.0 | 5.02 Comm | 0.094438 | 0.094438 | 0.094438 | 0.0 | 5.30 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1738 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 12510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12510 -125.70875 -125.70875 -8.1467264 5.4897908 -8.3078398 -21.62213 -125.70875 0 12600 -125.70877 -125.70877 0.20170278 1.0025088 0.30750974 -0.7049102 -125.70877 0 12700 -125.70877 -125.70877 0.027316578 0.10261342 -0.03138702 0.010723336 -125.70877 0 12800 -125.70877 -125.70877 0.0013373298 0.0022707418 0.0019468058 -0.00020555823 -125.70877 0 12900 -125.70877 -125.70877 2.5989311e-05 1.5624641e-05 3.5126433e-05 2.7216858e-05 -125.70877 0 13000 -125.70877 -125.70877 -3.6652991e-09 -1.0342574e-08 1.0877808e-07 -1.094314e-07 -125.70877 0 13097 -125.70877 -125.70877 7.540179e-09 7.0837223e-09 1.1810865e-08 3.7259491e-09 -125.70877 0 Loop time of 1.73391 on 1 procs for 587 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 = -125.708752637 -125.708769659 -125.708769659 Force two-norm initial, final = 0.0599145 3.53229e-11 Force max component initial, final = 0.0533186 2.91242e-11 Final line search alpha, max atom move = 1 2.91242e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4499 | 1.4499 | 1.4499 | 0.0 | 83.62 Neigh | 0.03806 | 0.03806 | 0.03806 | 0.0 | 2.20 Comm | 0.06759 | 0.06759 | 0.06759 | 0.0 | 3.90 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.1775 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 13097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13097 -125.72365 -125.72365 -30.850295 21.362422 -32.128643 -81.784664 -125.72365 0 13100 -125.72367 -125.72367 9.5176017 -26.000325 23.269907 31.283223 -125.72367 0 13200 -125.7239 -125.7239 1.9609477 -1.3545949 3.9100853 3.3273526 -125.7239 0 13300 -125.7239 -125.7239 0.057993264 0.1332805 -0.0095098478 0.050209138 -125.7239 0 13400 -125.7239 -125.7239 -0.016507546 -0.09156179 -0.014442927 0.05648208 -125.7239 0 13500 -125.7239 -125.7239 -0.000510019 0.00077386163 0.001432819 -0.0037367376 -125.7239 0 13600 -125.7239 -125.7239 0.0009238433 0.0004275338 0.0025301006 -0.00018610449 -125.7239 0 13700 -125.7239 -125.7239 0.0026185793 0.0051281342 0.00096066019 0.0017669435 -125.7239 0 13800 -125.7239 -125.7239 -0.00073583035 0.00081972358 -0.00031316033 -0.0027140543 -125.7239 0 13900 -125.7239 -125.7239 4.1299681e-08 2.1134973e-06 -2.4681315e-06 4.7853322e-07 -125.7239 0 14000 -125.7239 -125.7239 -8.6730483e-09 3.1584028e-08 -2.897749e-08 -2.8625683e-08 -125.7239 0 14051 -125.7239 -125.7239 6.5374065e-10 4.4413519e-10 7.4160186e-10 7.754849e-10 -125.7239 0 Loop time of 2.90645 on 1 procs for 954 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 = -125.723645151 -125.723900174 -125.723900174 Force two-norm initial, final = 0.227701 3.1474e-12 Force max component initial, final = 0.201671 1.91227e-12 Final line search alpha, max atom move = 1 1.91227e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3428 | 2.3428 | 2.3428 | 0.0 | 80.61 Neigh | 0.13498 | 0.13498 | 0.13498 | 0.0 | 4.64 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 3.79 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.04 Other | | 0.317 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 14051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14051 -125.74892 -125.74892 -50.118468 41.499333 -55.543892 -136.31084 -125.74892 0 14100 -125.74961 -125.74961 -0.96336441 -1.3587173 -1.733612 0.20223607 -125.74961 0 14200 -125.74964 -125.74964 -0.91028751 -1.1778377 -0.71656454 -0.83646035 -125.74964 0 14300 -125.74964 -125.74964 0.29347115 0.029665361 0.27698253 0.57376556 -125.74964 0 14400 -125.74964 -125.74964 0.28189212 0.17943858 0.31137868 0.3548591 -125.74964 0 14500 -125.74964 -125.74964 0.00059643668 -0.16264219 -0.041398199 0.2058297 -125.74964 0 14600 -125.74964 -125.74964 0.040868968 0.030738348 0.03453007 0.057338486 -125.74964 0 14700 -125.74964 -125.74964 0.052687952 0.050478568 0.041972935 0.065612354 -125.74964 0 14800 -125.74964 -125.74964 0.0012759758 -0.0061960758 0.026621469 -0.016597466 -125.74964 0 14900 -125.74964 -125.74964 4.3655142e-05 -0.00020702995 0.00056077403 -0.00022277865 -125.74964 0 15000 -125.74964 -125.74964 2.7213091e-07 5.5203559e-07 1.5975477e-08 2.4838166e-07 -125.74964 0 15083 -125.74964 -125.74964 -2.708713e-08 -9.252205e-09 -2.0155668e-08 -5.1853518e-08 -125.74964 0 Loop time of 3.3039 on 1 procs for 1032 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 = -125.748922268 -125.749641483 -125.749641483 Force two-norm initial, final = 0.384924 1.7069e-10 Force max component initial, final = 0.336095 1.27856e-10 Final line search alpha, max atom move = 1 1.27856e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5299 | 2.5299 | 2.5299 | 0.0 | 76.57 Neigh | 0.23579 | 0.23579 | 0.23579 | 0.0 | 7.14 Comm | 0.13837 | 0.13837 | 0.13837 | 0.0 | 4.19 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.04 Other | | 0.3981 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 15083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15083 -125.78318 -125.78318 -69.178843 53.768439 -78.492885 -182.81208 -125.78318 0 15100 -125.78427 -125.78427 34.113317 27.635672 43.284798 31.419482 -125.78427 0 15200 -125.78449 -125.78449 0.5847078 1.0743467 -0.29817619 0.97795286 -125.78449 0 15300 -125.7845 -125.7845 -0.49156047 -0.69600504 -0.32115479 -0.45752159 -125.7845 0 15400 -125.7845 -125.7845 -0.25730361 -0.34918021 0.04099244 -0.46372305 -125.7845 0 15500 -125.7845 -125.7845 0.042441121 0.0013280324 0.083575418 0.042419913 -125.7845 0 15600 -125.7845 -125.7845 7.9474719e-07 0.00016066319 -0.00014264455 -1.5634403e-05 -125.7845 0 15700 -125.7845 -125.7845 -1.41431e-05 -7.3510565e-06 -2.4381415e-05 -1.0696829e-05 -125.7845 0 15800 -125.7845 -125.7845 3.672907e-09 -6.8069367e-08 4.7563885e-08 3.1524203e-08 -125.7845 0 15833 -125.7845 -125.7845 -4.1903254e-09 3.2502215e-08 -2.9110069e-08 -1.5963122e-08 -125.7845 0 Loop time of 2.52111 on 1 procs for 750 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 = -125.783182621 -125.784498936 -125.784498936 Force two-norm initial, final = 0.518602 1.39799e-10 Force max component initial, final = 0.45069 8.01069e-11 Final line search alpha, max atom move = 1 8.01069e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8443 | 1.8443 | 1.8443 | 0.0 | 73.15 Neigh | 0.26851 | 0.26851 | 0.26851 | 0.0 | 10.65 Comm | 0.088843 | 0.088843 | 0.088843 | 0.0 | 3.52 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.04 Other | | 0.3182 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 115 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 : 15833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15833 -125.82394 -125.82394 -80.912691 71.482724 -100.54857 -213.67223 -125.82394 0 15900 -125.82571 -125.82571 1.1003718 -5.0873653 3.9221284 4.4663522 -125.82571 0 16000 -125.82577 -125.82577 0.11363675 -0.88231283 1.3631362 -0.13991312 -125.82577 0 16100 -125.82578 -125.82578 -0.47635679 -1.0056084 0.20290853 -0.62637047 -125.82578 0 16200 -125.82578 -125.82578 -0.047110077 -0.18146438 0.018664833 0.021469314 -125.82578 0 16300 -125.82578 -125.82578 0.011990236 -0.020011065 -0.00089774278 0.056879517 -125.82578 0 16400 -125.82578 -125.82578 0.0031502695 0.0061210852 0.0010497165 0.0022800067 -125.82578 0 16500 -125.82578 -125.82578 0.00099058957 0.00086486307 0.0015056396 0.00060126609 -125.82578 0 16600 -125.82578 -125.82578 -5.0178822e-06 3.4553198e-06 6.3084257e-07 -1.9139809e-05 -125.82578 0 16700 -125.82578 -125.82578 9.6450494e-08 1.2037311e-07 1.2848241e-07 4.0495962e-08 -125.82578 0 16734 -125.82578 -125.82578 1.4419618e-09 6.2254514e-09 -5.6767833e-09 3.7772174e-09 -125.82578 0 Loop time of 2.92827 on 1 procs for 901 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 = -125.823938603 -125.825776583 -125.825776583 Force two-norm initial, final = 0.620327 2.64224e-11 Force max component initial, final = 0.526673 1.53397e-11 Final line search alpha, max atom move = 1 1.53397e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1576 | 2.1576 | 2.1576 | 0.0 | 73.68 Neigh | 0.34995 | 0.34995 | 0.34995 | 0.0 | 11.95 Comm | 0.095159 | 0.095159 | 0.095159 | 0.0 | 3.25 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.04 Other | | 0.324 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48901 ave 48901 max 48901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48901 Ave neighs/atom = 421.56 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16734 -125.86688 -125.86688 -86.913874 88.843741 -120.87671 -228.70865 -125.86688 0 16800 -125.86883 -125.86883 12.210428 4.1456198 14.878133 17.607531 -125.86883 0 16900 -125.86892 -125.86892 1.1163997 1.4696492 0.41979076 1.4597592 -125.86892 0 17000 -125.86892 -125.86892 -0.16001144 -0.23127206 -0.068798621 -0.17996365 -125.86892 0 17100 -125.86892 -125.86892 -0.4007525 -0.09351668 -1.3302138 0.22147297 -125.86892 0 17200 -125.86892 -125.86892 -0.012442292 0.002006235 -0.043723697 0.0043905856 -125.86892 0 17300 -125.86892 -125.86892 0.00010161773 -0.0013539685 0.00022213095 0.0014366907 -125.86892 0 17400 -125.86892 -125.86892 -7.6848289e-06 -4.7504838e-06 -4.9336156e-05 3.1032153e-05 -125.86892 0 17500 -125.86892 -125.86892 4.5420804e-07 2.1386896e-06 -1.2061271e-06 4.3006156e-07 -125.86892 0 17543 -125.86892 -125.86892 6.172872e-09 -6.4463543e-09 8.6824697e-09 1.6282501e-08 -125.86892 0 Loop time of 2.68275 on 1 procs for 809 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.866877969 -125.868917684 -125.868917684 Force two-norm initial, final = 0.685977 5.48766e-11 Force max component initial, final = 0.563614 4.01278e-11 Final line search alpha, max atom move = 1 4.01278e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.064 | 2.064 | 2.064 | 0.0 | 76.93 Neigh | 0.20602 | 0.20602 | 0.20602 | 0.0 | 7.68 Comm | 0.1801 | 0.1801 | 0.1801 | 0.0 | 6.71 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.04 Other | | 0.2314 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 17543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17543 -125.9048 -125.9048 -73.165462 109.10801 -137.36539 -191.23901 -125.9048 0 17600 -125.90628 -125.90628 7.3342425 -30.400501 11.394384 41.008844 -125.90628 0 17700 -125.90634 -125.90634 5.6196055 8.7946496 9.3942745 -1.3301076 -125.90634 0 17800 -125.90634 -125.90634 0.013850439 0.26664714 0.11559502 -0.34069085 -125.90634 0 17900 -125.90634 -125.90634 -0.0029054066 -0.0077954765 -0.0067630982 0.0058423548 -125.90634 0 18000 -125.90634 -125.90634 -0.00072156582 -0.0021087041 -0.0098509541 0.0097949608 -125.90634 0 18100 -125.90634 -125.90634 -6.6777594e-05 -3.7154404e-05 1.2197301e-05 -0.00017537568 -125.90634 0 18200 -125.90634 -125.90634 -7.6897715e-08 1.6941938e-06 -8.8059304e-07 -1.0442939e-06 -125.90634 0 18236 -125.90634 -125.90634 -1.3004096e-08 7.0058245e-09 3.3952304e-09 -4.9413342e-08 -125.90634 0 Loop time of 2.25641 on 1 procs for 693 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 = -125.904799862 -125.906343692 -125.906343692 Force two-norm initial, final = 0.648928 1.99792e-10 Force max component initial, final = 0.47117 1.2175e-10 Final line search alpha, max atom move = 1 1.2175e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 77.87 Neigh | 0.1667 | 0.1667 | 0.1667 | 0.0 | 7.39 Comm | 0.058823 | 0.058823 | 0.058823 | 0.0 | 2.61 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.04 Other | | 0.2728 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 18236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18236 -125.92708 -125.92708 -41.448516 131.15991 -145.7271 -109.77836 -125.92708 0 18300 -125.92764 -125.92764 0.36205592 -0.16469004 0.91840828 0.33244951 -125.92764 0 18400 -125.92765 -125.92765 0.19864569 0.1178386 0.19152701 0.28657146 -125.92765 0 18500 -125.92765 -125.92765 0.18191759 0.20855453 0.20621529 0.13098294 -125.92765 0 18600 -125.92765 -125.92765 -0.11988004 0.14889174 -0.031080493 -0.47745136 -125.92765 0 18700 -125.92765 -125.92765 0.0026939164 0.0014243246 -0.012408072 0.019065496 -125.92765 0 18800 -125.92765 -125.92765 5.8487807e-05 -4.9457578e-05 3.5477443e-05 0.00018944355 -125.92765 0 18851 -125.92765 -125.92765 -9.3283272e-06 -2.8897418e-05 4.9365989e-05 -4.8453553e-05 -125.92765 0 Loop time of 1.9299 on 1 procs for 615 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 = -125.92708047 -125.927653334 -125.927653334 Force two-norm initial, final = 0.557206 2.79897e-07 Force max component initial, final = 0.358972 1.21621e-07 Final line search alpha, max atom move = 1 1.21621e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4893 | 1.4893 | 1.4893 | 0.0 | 77.17 Neigh | 0.12104 | 0.12104 | 0.12104 | 0.0 | 6.27 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 6.09 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.04 Other | | 0.2011 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 18851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18851 -125.92157 -125.92157 12.085004 147.16924 -143.23395 32.31972 -125.92157 0 18900 -125.9217 -125.9217 -1.2739457 -2.4132761 -1.7670741 0.35851295 -125.9217 0 19000 -125.9217 -125.9217 0.027145984 0.023903224 -0.078923591 0.13645832 -125.9217 0 19100 -125.9217 -125.9217 0.019015776 -0.0095146279 0.02026495 0.046297006 -125.9217 0 19200 -125.9217 -125.9217 0.01041626 -0.007454156 0.022359489 0.016343448 -125.9217 0 19300 -125.9217 -125.9217 4.633055e-06 -1.1665807e-06 2.3815986e-06 1.2684147e-05 -125.9217 0 19400 -125.9217 -125.9217 2.226108e-08 2.4264456e-08 2.0958817e-08 2.1559967e-08 -125.9217 0 19500 -125.9217 -125.9217 4.9126672e-09 1.5464839e-08 2.6760528e-09 -3.4028904e-09 -125.9217 0 19600 -125.9217 -125.9217 1.1593457e-08 2.9569842e-10 2.1794968e-08 1.2689706e-08 -125.9217 0 19613 -125.9217 -125.9217 -1.0151472e-09 2.4904307e-10 -3.176576e-09 -1.1790873e-10 -125.9217 0 Loop time of 2.41189 on 1 procs for 762 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.921566505 -125.921703988 -125.921703988 Force two-norm initial, final = 0.512402 8.42593e-12 Force max component initial, final = 0.362487 7.8265e-12 Final line search alpha, max atom move = 1 7.8265e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9937 | 1.9937 | 1.9937 | 0.0 | 82.66 Neigh | 0.067419 | 0.067419 | 0.067419 | 0.0 | 2.80 Comm | 0.084816 | 0.084816 | 0.084816 | 0.0 | 3.52 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0050962 | 0.0050962 | 0.0050962 | 0.0 | 0.21 Other | | 0.2606 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 19613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19613 -125.87955 -125.87955 83.380623 152.60765 -127.52723 225.06145 -125.87955 0 19700 -125.88147 -125.88147 -0.53657555 1.5102296 -2.1094618 -1.0104944 -125.88147 0 19800 -125.88149 -125.88149 -1.6322686 -1.8167277 0.090078655 -3.1701567 -125.88149 0 19900 -125.8815 -125.8815 0.029227189 -0.25570701 0.11403756 0.22935102 -125.8815 0 20000 -125.8815 -125.8815 0.00095184195 -0.0061189824 0.0047171727 0.0042573355 -125.8815 0 20100 -125.8815 -125.8815 0.00026787979 -0.00054091988 0.0024369191 -0.0010923599 -125.8815 0 20200 -125.8815 -125.8815 -7.8993018e-07 -2.0754462e-06 -1.7491308e-06 1.4547865e-06 -125.8815 0 20300 -125.8815 -125.8815 4.1871777e-09 1.0270412e-07 -1.3792211e-08 -7.6350381e-08 -125.8815 0 20347 -125.8815 -125.8815 3.1038053e-09 1.3024569e-08 -1.2263652e-09 -2.4867881e-09 -125.8815 0 Loop time of 2.53423 on 1 procs for 734 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 = -125.879553623 -125.88149643 -125.88149643 Force two-norm initial, final = 0.751418 8.10928e-11 Force max component initial, final = 0.554356 3.20813e-11 Final line search alpha, max atom move = 1 3.20813e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9514 | 1.9514 | 1.9514 | 0.0 | 77.00 Neigh | 0.2779 | 0.2779 | 0.2779 | 0.0 | 10.97 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 4.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.04 Other | | 0.179 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20347 -125.80223 -125.80223 157.71032 143.38139 -100.79994 430.5495 -125.80223 0 20400 -125.8084 -125.8084 -13.590249 -26.700713 5.8760187 -19.946054 -125.8084 0 20500 -125.80867 -125.80867 0.37577322 0.71870515 0.083611874 0.32500263 -125.80867 0 20600 -125.80868 -125.80868 0.077348336 -0.13253288 0.24872874 0.11584915 -125.80868 0 20700 -125.80868 -125.80868 0.44034934 1.3068997 1.0753291 -1.0611807 -125.80868 0 20800 -125.80868 -125.80868 -0.0002662859 0.0012438963 0.0013845543 -0.0034273082 -125.80868 0 20900 -125.80868 -125.80868 -9.7551809e-07 -1.8205137e-05 1.0957767e-05 4.320816e-06 -125.80868 0 21000 -125.80868 -125.80868 -2.071708e-07 4.3607402e-06 -3.6311361e-06 -1.3511164e-06 -125.80868 0 21100 -125.80868 -125.80868 -8.9522365e-10 2.0839647e-08 -2.1982289e-09 -2.1327089e-08 -125.80868 0 21156 -125.80868 -125.80868 -1.4999215e-09 -1.2826426e-09 -1.3123459e-09 -1.9047762e-09 -125.80868 0 Loop time of 2.6193 on 1 procs for 809 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 = -125.802230855 -125.80867722 -125.80867722 Force two-norm initial, final = 1.17227 9.1987e-12 Force max component initial, final = 1.06071 4.6921e-12 Final line search alpha, max atom move = 1 4.6921e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9955 | 1.9955 | 1.9955 | 0.0 | 76.19 Neigh | 0.21766 | 0.21766 | 0.21766 | 0.0 | 8.31 Comm | 0.16152 | 0.16152 | 0.16152 | 0.0 | 6.17 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.04 Other | | 0.2434 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 21156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21156 -125.70114 -125.70114 217.11196 116.47768 -71.677729 606.53593 -125.70114 0 21200 -125.71229 -125.71229 -31.875348 -44.441673 -43.095935 -8.0884367 -125.71229 0 21300 -125.71285 -125.71285 -1.8896646 2.8509762 -0.00074103293 -8.519229 -125.71285 0 21400 -125.71286 -125.71286 -0.54295248 -0.13581339 0.18003688 -1.6730809 -125.71286 0 21500 -125.71286 -125.71286 0.065049317 0.22111478 0.048466941 -0.07443377 -125.71286 0 21600 -125.71286 -125.71286 -0.015468945 -0.13745958 0.080266005 0.010786734 -125.71286 0 21700 -125.71286 -125.71286 0.029001555 0.060025551 0.019738038 0.0072410766 -125.71286 0 21800 -125.71286 -125.71286 0.0011820331 0.0035742981 0.0044119921 -0.004440191 -125.71286 0 21900 -125.71286 -125.71286 3.9198575e-06 -6.1368602e-06 -2.0939215e-06 1.9990354e-05 -125.71286 0 21974 -125.71286 -125.71286 4.8914866e-06 -5.4474132e-05 2.9279753e-05 3.9868838e-05 -125.71286 0 Loop time of 2.80159 on 1 procs for 818 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 = -125.701142291 -125.712863345 -125.712863345 Force two-norm initial, final = 1.57053 1.83291e-07 Force max component initial, final = 1.49482 1.34326e-07 Final line search alpha, max atom move = 1 1.34326e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0565 | 2.0565 | 2.0565 | 0.0 | 73.40 Neigh | 0.36864 | 0.36864 | 0.36864 | 0.0 | 13.16 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 4.55 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.04 Other | | 0.2477 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48909 ave 48909 max 48909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48909 Ave neighs/atom = 421.629 Neighbor list builds = 160 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21974 -125.59123 -125.59123 243.91984 80.517626 -46.905565 698.14745 -125.59123 0 22000 -125.60481 -125.60481 -43.669532 -0.53291033 -96.878092 -33.597593 -125.60481 0 22100 -125.60622 -125.60622 -2.9259072 2.3926115 -4.5119208 -6.6584122 -125.60622 0 22200 -125.60628 -125.60628 0.43944995 1.7542245 0.53775854 -0.97363315 -125.60628 0 22300 -125.60628 -125.60628 -0.48191414 -0.80757265 -0.9902537 0.35208391 -125.60628 0 22400 -125.60628 -125.60628 0.11714743 0.085573396 0.028122857 0.23774605 -125.60628 0 22500 -125.60628 -125.60628 -0.0039518691 -0.0047897095 -0.00059211729 -0.0064737806 -125.60628 0 22600 -125.60628 -125.60628 2.563481e-06 -6.9618076e-05 0.00011483363 -3.7525115e-05 -125.60628 0 22700 -125.60628 -125.60628 -3.534285e-07 -1.7237395e-07 -3.7596921e-07 -5.1194235e-07 -125.60628 0 22709 -125.60628 -125.60628 1.4046613e-08 -8.8157997e-08 -3.4041529e-08 1.6433936e-07 -125.60628 0 Loop time of 2.58082 on 1 procs for 735 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.591229862 -125.606279459 -125.606279459 Force two-norm initial, final = 1.78108 9.79612e-10 Force max component initial, final = 1.72147 4.05178e-10 Final line search alpha, max atom move = 1 4.05178e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7925 | 1.7925 | 1.7925 | 0.0 | 69.45 Neigh | 0.39556 | 0.39556 | 0.39556 | 0.0 | 15.33 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 4.78 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.04 Other | | 0.2683 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48807 ave 48807 max 48807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48807 Ave neighs/atom = 420.75 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22709 -125.48341 -125.48341 251.69337 49.794741 -27.477047 732.76242 -125.48341 0 22800 -125.49922 -125.49922 2.451886 3.5790986 2.5651909 1.2113684 -125.49922 0 22900 -125.49932 -125.49932 0.42615797 1.1674198 0.31665525 -0.20560119 -125.49932 0 23000 -125.49933 -125.49933 0.44506543 0.47036491 -0.27271959 1.137551 -125.49933 0 23100 -125.49933 -125.49933 -0.093611893 0.48901728 -0.60285137 -0.16700159 -125.49933 0 23200 -125.49933 -125.49933 0.1573654 0.24653572 0.12492382 0.10063666 -125.49933 0 23300 -125.49933 -125.49933 -0.21787352 -0.082689507 -0.13779673 -0.43313431 -125.49933 0 23400 -125.49933 -125.49933 -0.03106708 0.07446642 -0.048058416 -0.11960925 -125.49933 0 23500 -125.49933 -125.49933 -0.049587945 -0.030501979 -0.094505509 -0.023756347 -125.49933 0 23600 -125.49933 -125.49933 4.4741104e-05 0.00028885151 9.2359423e-05 -0.00024698762 -125.49933 0 23700 -125.49933 -125.49933 4.8436473e-07 6.1154294e-07 -1.5173518e-06 2.3589031e-06 -125.49933 0 23800 -125.49933 -125.49933 2.2136876e-08 -3.1746948e-10 1.9784555e-08 4.6943544e-08 -125.49933 0 23889 -125.49933 -125.49933 1.5631088e-09 2.9655289e-08 -9.9236615e-09 -1.5042301e-08 -125.49933 0 Loop time of 3.8065 on 1 procs for 1180 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 = -125.48341277 -125.499328998 -125.499328998 Force two-norm initial, final = 1.85818 8.59921e-11 Force max component initial, final = 1.80792 7.32228e-11 Final line search alpha, max atom move = 1 7.32228e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0481 | 3.0481 | 3.0481 | 0.0 | 80.08 Neigh | 0.25927 | 0.25927 | 0.25927 | 0.0 | 6.81 Comm | 0.1477 | 0.1477 | 0.1477 | 0.0 | 3.88 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 0.04 Other | | 0.3497 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23889 -125.3838 -125.3838 235.35461 14.378923 -15.461539 707.14646 -125.3838 0 23900 -125.39569 -125.39569 -81.084133 -110.02228 -82.371007 -50.85911 -125.39569 0 24000 -125.39831 -125.39831 1.2960262 24.120579 -10.604843 -9.627657 -125.39831 0 24100 -125.39847 -125.39847 0.16071061 -1.6681168 1.1986071 0.95164158 -125.39847 0 24200 -125.39847 -125.39847 -0.25962923 -0.27141351 -0.86697646 0.35950229 -125.39847 0 24300 -125.39847 -125.39847 0.20029516 0.11512494 0.2698225 0.21593804 -125.39847 0 24400 -125.39847 -125.39847 -0.19909884 -0.25749772 -0.22074197 -0.11905683 -125.39847 0 24500 -125.39847 -125.39847 -0.039853725 -0.05753041 -0.014857716 -0.04717305 -125.39847 0 24600 -125.39847 -125.39847 0.00083024071 0.00083210935 0.00081333959 0.00084527318 -125.39847 0 24700 -125.39847 -125.39847 -3.2192677e-09 -1.9449403e-09 1.1372911e-08 -1.9085774e-08 -125.39847 0 24800 -125.39847 -125.39847 5.805409e-11 1.1203301e-09 2.2795073e-09 -3.2256752e-09 -125.39847 0 24843 -125.39847 -125.39847 -3.398605e-10 -7.6574005e-10 -1.2417265e-09 9.8788505e-10 -125.39847 0 Loop time of 3.27562 on 1 procs for 954 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 = -125.383800332 -125.398473331 -125.398473331 Force two-norm initial, final = 1.78904 5.7127e-12 Force max component initial, final = 1.74584 3.06738e-12 Final line search alpha, max atom move = 1 3.06738e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3344 | 2.3344 | 2.3344 | 0.0 | 71.27 Neigh | 0.44967 | 0.44967 | 0.44967 | 0.0 | 13.73 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 4.60 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.04 Other | | 0.3393 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 175 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24843 -125.29474 -125.29474 215.71392 -2.6125721 -7.6664724 657.4208 -125.29474 0 24900 -125.30679 -125.30679 42.091721 46.897734 41.270747 38.106682 -125.30679 0 25000 -125.30726 -125.30726 -1.3253553 2.9993412 -7.114118 0.13871086 -125.30726 0 25100 -125.30728 -125.30728 1.5946723 2.1678855 1.170807 1.4453245 -125.30728 0 25200 -125.30728 -125.30728 0.035833474 0.087579352 -0.0024624668 0.022383535 -125.30728 0 25300 -125.30728 -125.30728 0.008533792 0.0033437761 0.016412783 0.0058448169 -125.30728 0 25400 -125.30728 -125.30728 -2.5250138e-06 -4.3359327e-05 -4.8822732e-05 8.4607018e-05 -125.30728 0 25500 -125.30728 -125.30728 -2.2526583e-06 -1.2445083e-06 -2.1609852e-06 -3.3524813e-06 -125.30728 0 25596 -125.30728 -125.30728 2.2033089e-06 2.3171463e-06 2.1151839e-06 2.1775963e-06 -125.30728 0 Loop time of 2.62834 on 1 procs for 753 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 = -125.294737144 -125.307281525 -125.307281525 Force two-norm initial, final = 1.66223 9.44482e-09 Force max component initial, final = 1.62409 5.72831e-09 Final line search alpha, max atom move = 1 5.72831e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8807 | 1.8807 | 1.8807 | 0.0 | 71.56 Neigh | 0.3583 | 0.3583 | 0.3583 | 0.0 | 13.63 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 3.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.04 Other | | 0.2856 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25596 -125.21722 -125.21722 191.96556 -14.220917 -3.1249101 593.24251 -125.21722 0 25600 -125.21888 -125.21888 -310.01332 -515.14679 -543.79854 128.90536 -125.21888 0 25700 -125.22715 -125.22715 -0.18499808 -0.69705942 -0.6891739 0.83123907 -125.22715 0 25800 -125.2273 -125.2273 -0.77418583 -1.5893187 -1.2862028 0.552964 -125.2273 0 25900 -125.2273 -125.2273 0.0038878792 -0.047994247 0.14096895 -0.081311063 -125.2273 0 26000 -125.2273 -125.2273 0.086153652 0.033195648 0.18130408 0.043961225 -125.2273 0 26100 -125.2273 -125.2273 -0.033584875 -0.022990703 0.036664487 -0.11442841 -125.2273 0 26200 -125.2273 -125.2273 -0.0029577988 0.016831664 -0.026316156 0.00061109552 -125.2273 0 26300 -125.2273 -125.2273 0.022116585 0.24496544 -0.23714193 0.058526254 -125.2273 0 26400 -125.2273 -125.2273 0.016042656 0.049384615 -0.034445464 0.033188816 -125.2273 0 26500 -125.2273 -125.2273 -6.1133336e-05 -0.00018795777 -0.00024459516 0.00024915292 -125.2273 0 26600 -125.2273 -125.2273 -8.4217341e-06 1.6095201e-05 -2.6300174e-05 -1.5060229e-05 -125.2273 0 26700 -125.2273 -125.2273 1.0943244e-08 -2.4748352e-07 1.044777e-07 1.7583555e-07 -125.2273 0 26800 -125.2273 -125.2273 4.01324e-09 -4.4656071e-09 8.0167916e-09 8.4885354e-09 -125.2273 0 26891 -125.2273 -125.2273 -1.2792943e-09 -2.0616276e-10 -1.3633421e-09 -2.2683779e-09 -125.2273 0 Loop time of 4.17573 on 1 procs for 1295 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 = -125.217219129 -125.227302541 -125.227302541 Force two-norm initial, final = 1.49964 7.35738e-12 Force max component initial, final = 1.46644 5.60713e-12 Final line search alpha, max atom move = 1 5.60713e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4633 | 3.4633 | 3.4633 | 0.0 | 82.94 Neigh | 0.29537 | 0.29537 | 0.29537 | 0.0 | 7.07 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 2.46 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.04 Other | | 0.3124 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26891 -125.15114 -125.15114 164.44302 -20.155215 -0.59487697 514.07916 -125.15114 0 26900 -125.1565 -125.1565 191.35259 292.80667 238.07912 43.171972 -125.1565 0 27000 -125.15866 -125.15866 2.1219012 2.8722 -5.606163 9.0996666 -125.15866 0 27100 -125.1588 -125.1588 0.43540649 0.096251854 0.54802856 0.66193905 -125.1588 0 27200 -125.1588 -125.1588 -0.060454328 -0.29209404 -0.16591727 0.27664832 -125.1588 0 27300 -125.1588 -125.1588 -0.018721935 0.0053447073 0.055927887 -0.1174384 -125.1588 0 27400 -125.1588 -125.1588 -0.01588247 -0.09187853 0.10405175 -0.059820627 -125.1588 0 27500 -125.1588 -125.1588 -0.020901054 0.036294001 -0.070963858 -0.028033305 -125.1588 0 27600 -125.1588 -125.1588 -0.0018327708 -0.00030501096 -0.017565839 0.012372538 -125.1588 0 27700 -125.1588 -125.1588 0.0064062201 0.0095822666 0.020363273 -0.010726879 -125.1588 0 27800 -125.1588 -125.1588 2.1913293e-05 2.522266e-05 2.6386759e-05 1.413046e-05 -125.1588 0 27900 -125.1588 -125.1588 9.9988764e-06 -2.223054e-06 1.7451858e-05 1.4767825e-05 -125.1588 0 28000 -125.1588 -125.1588 7.6928803e-09 1.1774506e-08 1.3354232e-08 -2.0500964e-09 -125.1588 0 28100 -125.1588 -125.1588 3.2673109e-09 7.8326806e-09 -1.697895e-09 3.6671471e-09 -125.1588 0 28117 -125.1588 -125.1588 -4.2258626e-09 -1.4612905e-09 -1.0180382e-08 -1.0359151e-09 -125.1588 0 Loop time of 3.89448 on 1 procs for 1226 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 = -125.151142531 -125.158798269 -125.158798269 Force two-norm initial, final = 1.30025 2.61815e-11 Force max component initial, final = 1.27147 2.51903e-11 Final line search alpha, max atom move = 1 2.51903e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0566 | 3.0566 | 3.0566 | 0.0 | 78.48 Neigh | 0.24693 | 0.24693 | 0.24693 | 0.0 | 6.34 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 3.93 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.04 Other | | 0.4361 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28117 -125.09582 -125.09582 136.64293 -24.660759 0.71685405 433.87271 -125.09582 0 28200 -125.10122 -125.10122 -7.5887144 -12.886734 1.2388764 -11.118286 -125.10122 0 28300 -125.10135 -125.10135 0.33349172 0.33294525 0.63431607 0.033213861 -125.10135 0 28400 -125.10135 -125.10135 0.26570747 0.35996422 -0.27757826 0.71473647 -125.10135 0 28500 -125.10135 -125.10135 0.0054010657 0.022844519 -0.037184016 0.030542694 -125.10135 0 28600 -125.10135 -125.10135 0.00054387606 -0.00048777436 0.0030949014 -0.00097549882 -125.10135 0 28646 -125.10135 -125.10135 0.0001504981 0.00021789647 0.00011740742 0.0001161904 -125.10135 0 Loop time of 1.91936 on 1 procs for 529 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 = -125.095824175 -125.101350644 -125.101350644 Force two-norm initial, final = 1.09839 7.52512e-07 Force max component initial, final = 1.07363 5.3945e-07 Final line search alpha, max atom move = 1 5.3945e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 71.67 Neigh | 0.29942 | 0.29942 | 0.29942 | 0.0 | 15.60 Comm | 0.078142 | 0.078142 | 0.078142 | 0.0 | 4.07 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.1653 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28646 -125.05063 -125.05063 109.63308 -27.509212 0.91737731 355.49107 -125.05063 0 28700 -125.05417 -125.05417 14.361795 19.763345 22.355186 0.96685279 -125.05417 0 28800 -125.05438 -125.05438 5.5765705 2.408558 7.4219022 6.8992512 -125.05438 0 28900 -125.05439 -125.05439 0.80256694 1.2934806 1.5572533 -0.44303309 -125.05439 0 29000 -125.0544 -125.0544 -1.3830493 -1.0307451 -3.0574747 -0.060927968 -125.0544 0 29100 -125.0544 -125.0544 0.073358109 0.11261302 0.11952515 -0.012063848 -125.0544 0 29200 -125.0544 -125.0544 -0.024327683 -0.044785493 -0.036421461 0.0082239042 -125.0544 0 29300 -125.0544 -125.0544 -0.011976329 0.069292746 0.031475378 -0.13669711 -125.0544 0 29400 -125.0544 -125.0544 0.0092949731 0.0066665027 -0.02010741 0.041325827 -125.0544 0 29445 -125.0544 -125.0544 -0.026665572 -0.038938919 -0.025901422 -0.015156374 -125.0544 0 Loop time of 2.77206 on 1 procs for 799 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 = -125.050627653 -125.054396418 -125.054396418 Force two-norm initial, final = 0.901226 0.000146617 Force max component initial, final = 0.880055 9.64357e-05 Final line search alpha, max atom move = 1 9.64357e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9538 | 1.9538 | 1.9538 | 0.0 | 70.48 Neigh | 0.44518 | 0.44518 | 0.44518 | 0.0 | 16.06 Comm | 0.083023 | 0.083023 | 0.083023 | 0.0 | 3.00 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.04 Other | | 0.2888 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29445 -125.01506 -125.01506 84.739883 -25.510108 -0.67885041 280.40861 -125.01506 0 29500 -125.01733 -125.01733 -4.1139106 -11.037027 -6.7003849 5.3956798 -125.01733 0 29600 -125.01743 -125.01743 -0.10323426 -0.28738528 -0.28277768 0.26046019 -125.01743 0 29700 -125.01743 -125.01743 -0.021491594 -0.016858884 -0.084622 0.037006102 -125.01743 0 29800 -125.01743 -125.01743 0.0015126434 0.0057502168 -0.0031963594 0.001984073 -125.01743 0 29813 -125.01743 -125.01743 -0.00016959603 -0.0010272956 0.00039805218 0.00012045529 -125.01743 0 Loop time of 1.39438 on 1 procs for 368 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 = -125.015055404 -125.017432342 -125.017432342 Force two-norm initial, final = 0.711686 1.98016e-05 Force max component initial, final = 0.694433 3.56159e-06 Final line search alpha, max atom move = 1 3.56159e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91891 | 0.91891 | 0.91891 | 0.0 | 65.90 Neigh | 0.28302 | 0.28302 | 0.28302 | 0.0 | 20.30 Comm | 0.072933 | 0.072933 | 0.072933 | 0.0 | 5.23 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.03 Other | | 0.1189 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29813 -124.9885 -124.9885 65.458709 -16.014201 2.3668751 210.02345 -124.9885 0 29900 -124.98983 -124.98983 0.7593798 0.7197941 0.43430761 1.1240377 -124.98983 0 30000 -124.98985 -124.98985 0.19754975 0.10417445 0.27436662 0.21410818 -124.98985 0 30100 -124.98985 -124.98985 -0.2139563 -0.10791671 -0.3210893 -0.2128629 -124.98985 0 30200 -124.98985 -124.98985 -0.044527999 -0.065513956 -0.0099200201 -0.05815002 -124.98985 0 30300 -124.98985 -124.98985 0.00061747371 0.00042648083 0.00089964861 0.0005262917 -124.98985 0 30400 -124.98985 -124.98985 3.3269884e-05 7.6318408e-05 -0.00010086986 0.00012436111 -124.98985 0 30409 -124.98985 -124.98985 -4.4322364e-06 1.4874536e-05 -5.2348283e-05 2.4177037e-05 -124.98985 0 Loop time of 1.90245 on 1 procs for 596 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.988499424 -124.98984614 -124.98984614 Force two-norm initial, final = 0.532386 1.48775e-07 Force max component initial, final = 0.520274 1.29704e-07 Final line search alpha, max atom move = 1 1.29704e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 76.61 Neigh | 0.15448 | 0.15448 | 0.15448 | 0.0 | 8.12 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 3.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.04 Other | | 0.2322 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 30409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30409 -124.97067 -124.97067 41.096646 -14.275514 0.5299933 137.03546 -124.97067 0 30500 -124.97127 -124.97127 -1.9037943 -0.12050215 -2.7670752 -2.8238054 -124.97127 0 30600 -124.97128 -124.97128 0.099511264 -0.28527788 0.49118496 0.092626716 -124.97128 0 30700 -124.97128 -124.97128 -0.1086496 -0.15053522 0.0062084531 -0.18162205 -124.97128 0 30800 -124.97128 -124.97128 -0.0071835513 0.027132735 0.001720365 -0.050403754 -124.97128 0 30900 -124.97128 -124.97128 -0.00032480376 0.013272929 -0.0062804137 -0.0079669265 -124.97128 0 31000 -124.97128 -124.97128 5.3979497e-05 3.1609829e-05 5.8041442e-05 7.2287219e-05 -124.97128 0 31100 -124.97128 -124.97128 1.3245016e-05 8.1870631e-06 3.4357135e-05 -2.8091512e-06 -124.97128 0 31200 -124.97128 -124.97128 -2.3385042e-08 -6.3860143e-08 5.0076155e-08 -5.6371137e-08 -124.97128 0 31287 -124.97128 -124.97128 -1.7198768e-09 -2.9799115e-09 -2.2842289e-09 1.0450991e-10 -124.97128 0 Loop time of 2.21648 on 1 procs for 878 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 = -124.970673794 -124.971276125 -124.971276125 Force two-norm initial, final = 0.348517 9.53401e-12 Force max component initial, final = 0.339543 7.38473e-12 Final line search alpha, max atom move = 1 7.38473e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 78.43 Neigh | 0.16974 | 0.16974 | 0.16974 | 0.0 | 7.66 Comm | 0.082141 | 0.082141 | 0.082141 | 0.0 | 3.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.05 Other | | 0.2248 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 31287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31287 -124.96126 -124.96126 22.683516 -6.6350747 0.55565111 74.129971 -124.96126 0 31300 -124.9614 -124.9614 -0.018028771 -1.0963066 1.7718787 -0.7296584 -124.9614 0 31400 -124.96144 -124.96144 0.4429024 -0.45150564 1.0255771 0.75463577 -124.96144 0 31500 -124.96144 -124.96144 0.21383497 0.41978941 0.043728496 0.17798702 -124.96144 0 31600 -124.96144 -124.96144 -0.30889495 -0.16870392 -0.25743438 -0.50054656 -124.96144 0 31700 -124.96144 -124.96144 0.026583501 0.033876226 0.010981313 0.034892965 -124.96144 0 31800 -124.96144 -124.96144 -0.00014239912 -0.000781772 0.00025640399 9.8170663e-05 -124.96144 0 31900 -124.96144 -124.96144 -0.00084784187 -0.0013062987 0.0016433516 -0.0028805785 -124.96144 0 32000 -124.96144 -124.96144 -9.3420562e-08 -5.5671685e-05 -5.984762e-05 0.00011523904 -124.96144 0 32100 -124.96144 -124.96144 2.0092491e-09 -1.3433595e-08 4.5188577e-09 1.4942485e-08 -124.96144 0 32200 -124.96144 -124.96144 4.7402243e-10 -1.9445793e-09 -1.6454859e-09 5.0121325e-09 -124.96144 0 32292 -124.96144 -124.96144 -6.0871519e-10 -6.748967e-10 -8.4134404e-10 -3.0990483e-10 -124.96144 0 Loop time of 2.86298 on 1 procs for 1005 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 = -124.961262502 -124.961435861 -124.961435861 Force two-norm initial, final = 0.18811 3.36932e-12 Force max component initial, final = 0.183704 2.08512e-12 Final line search alpha, max atom move = 1 2.08512e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4368 | 2.4368 | 2.4368 | 0.0 | 85.11 Neigh | 0.05299 | 0.05299 | 0.05299 | 0.0 | 1.85 Comm | 0.090672 | 0.090672 | 0.090672 | 0.0 | 3.17 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.05 Other | | 0.2809 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 32292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32292 -124.96011 -124.96011 4.646751 2.6686056 0.29643153 10.975216 -124.96011 0 32300 -124.96011 -124.96011 -0.35622315 -0.57811629 -0.47862443 -0.011928733 -124.96011 0 32400 -124.96011 -124.96011 0.27529651 0.30604859 0.24791105 0.27192989 -124.96011 0 32500 -124.96011 -124.96011 0.16974394 0.24137187 0.10786173 0.15999822 -124.96011 0 32600 -124.96011 -124.96011 0.068186143 -0.0098954466 0.045148393 0.16930548 -124.96011 0 32700 -124.96011 -124.96011 0.0018418014 0.002009306 0.0017143849 0.0018017133 -124.96011 0 32800 -124.96011 -124.96011 -0.00031910506 -0.00023760648 -0.00035524333 -0.00036446537 -124.96011 0 32900 -124.96011 -124.96011 4.6293596e-07 -1.1787557e-05 1.1348035e-05 1.8283299e-06 -124.96011 0 33000 -124.96011 -124.96011 -5.5918849e-09 1.3218475e-07 -2.2760728e-08 -1.2619968e-07 -124.96011 0 33066 -124.96011 -124.96011 -4.323586e-08 3.1701621e-09 -7.2406817e-08 -6.0470926e-08 -124.96011 0 Loop time of 2.25951 on 1 procs for 774 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 = -124.960108239 -124.960111762 -124.960111762 Force two-norm initial, final = 0.0284517 2.3437e-10 Force max component initial, final = 0.0272003 1.79451e-10 Final line search alpha, max atom move = 1 1.79451e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.966 | 1.966 | 1.966 | 0.0 | 87.01 Neigh | 0.022993 | 0.022993 | 0.022993 | 0.0 | 1.02 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 2.59 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.04 Other | | 0.2109 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 33066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33066 -124.96718 -124.96718 -19.408731 2.645968 -5.8184973 -55.053662 -124.96718 0 33100 -124.96727 -124.96727 -3.7277281 0.1945044 -0.36477991 -11.012909 -124.96727 0 33200 -124.96727 -124.96727 -0.17720925 0.50048519 0.18161847 -1.2137314 -124.96727 0 33300 -124.96727 -124.96727 -0.22898891 -0.17839562 -0.56746593 0.058894824 -124.96727 0 33400 -124.96727 -124.96727 -0.16515714 0.029119153 -0.083958468 -0.44063211 -124.96727 0 33500 -124.96727 -124.96727 -0.0082860132 -0.012725451 -0.00095275459 -0.011179834 -124.96727 0 33600 -124.96727 -124.96727 -0.00015651874 -0.00021850844 -0.00017956223 -7.1485555e-05 -124.96727 0 33700 -124.96727 -124.96727 -1.5263662e-06 -4.7196946e-05 -2.2527366e-05 6.5145213e-05 -124.96727 0 33800 -124.96727 -124.96727 1.3933206e-07 -1.4586129e-05 -7.1349925e-06 2.2139118e-05 -124.96727 0 33846 -124.96727 -124.96727 2.3693115e-08 1.5950113e-08 -1.9752593e-08 7.4881824e-08 -124.96727 0 Loop time of 2.41699 on 1 procs for 780 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 = -124.967177693 -124.967273218 -124.967273218 Force two-norm initial, final = 0.139902 1.98069e-10 Force max component initial, final = 0.136444 1.85584e-10 Final line search alpha, max atom move = 1 1.85584e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0311 | 2.0311 | 2.0311 | 0.0 | 84.03 Neigh | 0.055964 | 0.055964 | 0.055964 | 0.0 | 2.32 Comm | 0.057465 | 0.057465 | 0.057465 | 0.0 | 2.38 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.04 Other | | 0.2713 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 40 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 : 33846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33846 -124.98263 -124.98263 -32.905825 11.16081 0.3916014 -110.26989 -124.98263 0 33900 -124.98303 -124.98303 -0.47395726 -0.39536118 -4.0561018 3.0295912 -124.98303 0 34000 -124.98306 -124.98306 -0.44710868 0.54317701 -1.5223701 -0.36213297 -124.98306 0 34100 -124.98306 -124.98306 0.25095908 0.38618886 0.13826037 0.22842801 -124.98306 0 34200 -124.98306 -124.98306 -0.0019343371 -0.0022223186 -0.0016700059 -0.0019106869 -124.98306 0 34300 -124.98306 -124.98306 -8.1050592e-07 2.5571547e-06 2.1609992e-06 -7.1496717e-06 -124.98306 0 34400 -124.98306 -124.98306 -1.8117725e-08 2.249669e-07 -1.8016969e-07 -9.9150383e-08 -124.98306 0 34461 -124.98306 -124.98306 -8.0447158e-10 -2.3988806e-09 -1.4712492e-09 1.456715e-09 -124.98306 0 Loop time of 1.93421 on 1 procs for 615 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 = -124.982633776 -124.983056391 -124.983056391 Force two-norm initial, final = 0.280436 1.13049e-11 Force max component initial, final = 0.273272 5.94413e-12 Final line search alpha, max atom move = 1 5.94413e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 78.61 Neigh | 0.17136 | 0.17136 | 0.17136 | 0.0 | 8.86 Comm | 0.069043 | 0.069043 | 0.069043 | 0.0 | 3.57 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.1724 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 34461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34461 -125.00678 -125.00678 -54.518422 12.870051 -2.1806873 -174.24463 -125.00678 0 34500 -125.00773 -125.00773 -1.6344136 1.6291159 -5.1175794 -1.4147774 -125.00773 0 34600 -125.0078 -125.0078 -0.54758566 -0.12072629 -0.23666772 -1.285363 -125.0078 0 34700 -125.00781 -125.00781 0.093596679 -0.0063195441 0.02813333 0.25897625 -125.00781 0 34800 -125.00781 -125.00781 0.1404564 0.15599388 0.13084935 0.13452596 -125.00781 0 34900 -125.00781 -125.00781 0.0030162277 0.0040445395 -0.0051406544 0.010144798 -125.00781 0 35000 -125.00781 -125.00781 0.00054925084 0.0030359415 -0.0027950813 0.0014068923 -125.00781 0 35100 -125.00781 -125.00781 0.0059314499 0.0060698386 0.0051405908 0.0065839204 -125.00781 0 35200 -125.00781 -125.00781 0.00089508548 0.00084489244 0.00083679913 0.0010035649 -125.00781 0 35300 -125.00781 -125.00781 -1.028937e-08 3.0822072e-08 -7.7342876e-08 1.5652695e-08 -125.00781 0 35392 -125.00781 -125.00781 -1.5187245e-08 -2.7840879e-08 -8.8630034e-10 -1.6834556e-08 -125.00781 0 Loop time of 2.95525 on 1 procs for 931 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 = -125.006775349 -125.007807303 -125.007807303 Force two-norm initial, final = 0.441632 1.15078e-10 Force max component initial, final = 0.431761 6.8972e-11 Final line search alpha, max atom move = 1 6.8972e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1176 | 2.1176 | 2.1176 | 0.0 | 71.65 Neigh | 0.31615 | 0.31615 | 0.31615 | 0.0 | 10.70 Comm | 0.17409 | 0.17409 | 0.17409 | 0.0 | 5.89 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.04 Other | | 0.346 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 35392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35392 -125.03989 -125.03989 -71.572256 18.152153 0.38999938 -233.25892 -125.03989 0 35400 -125.04116 -125.04116 -0.97387087 -68.763088 20.999494 44.841982 -125.04116 0 35500 -125.04176 -125.04176 -7.2914836 -9.684077 -3.7255681 -8.4648057 -125.04176 0 35600 -125.04178 -125.04178 0.52029033 0.35606567 0.72032383 0.48448151 -125.04178 0 35700 -125.04178 -125.04178 -0.019369868 -0.029677859 -0.014061429 -0.014370316 -125.04178 0 35800 -125.04178 -125.04178 0.00017362747 0.0010168544 -0.00080091269 0.00030494072 -125.04178 0 35900 -125.04178 -125.04178 0.0016563754 0.0035753578 -0.0029219614 0.0043157299 -125.04178 0 35948 -125.04178 -125.04178 0.00013737109 0.00016456822 9.1333851e-05 0.00015621121 -125.04178 0 Loop time of 1.91467 on 1 procs for 556 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.039894592 -125.041782892 -125.041782892 Force two-norm initial, final = 0.591329 8.23552e-07 Force max component initial, final = 0.577875 4.07582e-07 Final line search alpha, max atom move = 1 4.07582e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 68.24 Neigh | 0.28869 | 0.28869 | 0.28869 | 0.0 | 15.08 Comm | 0.08741 | 0.08741 | 0.08741 | 0.0 | 4.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.04 Other | | 0.2312 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 35948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35948 -125.08247 -125.08247 -91.249123 19.68143 -1.3204511 -292.10835 -125.08247 0 36000 -125.08527 -125.08527 -5.1438458 -24.016537 -5.3878413 13.972841 -125.08527 0 36100 -125.08548 -125.08548 -1.5979215 -2.627717 2.7510275 -4.917075 -125.08548 0 36200 -125.0855 -125.0855 0.10297426 0.11973752 0.14288221 0.046303068 -125.0855 0 36300 -125.0855 -125.0855 0.062137961 -0.20688902 0.43691544 -0.043612529 -125.0855 0 36400 -125.0855 -125.0855 -0.00064495926 -0.00044800689 0.00074505441 -0.0022319253 -125.0855 0 36500 -125.0855 -125.0855 1.4668865e-06 1.0991739e-05 -5.218978e-06 -1.3721019e-06 -125.0855 0 36600 -125.0855 -125.0855 4.8265966e-07 5.5621959e-07 4.7923899e-07 4.125204e-07 -125.0855 0 36700 -125.0855 -125.0855 -7.9386028e-09 5.524564e-09 -1.9571043e-08 -9.7693296e-09 -125.0855 0 36718 -125.0855 -125.0855 -1.4369305e-09 -1.6551635e-09 -1.9119474e-10 -2.4644332e-09 -125.0855 0 Loop time of 2.53732 on 1 procs for 770 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.082471496 -125.085497617 -125.085497617 Force two-norm initial, final = 0.739982 1.25405e-11 Force max component initial, final = 0.723473 6.1037e-12 Final line search alpha, max atom move = 1 6.1037e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.874 | 1.874 | 1.874 | 0.0 | 73.86 Neigh | 0.25276 | 0.25276 | 0.25276 | 0.0 | 9.96 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 4.80 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.2875 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 122 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 : 36718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36718 -125.13512 -125.13512 -108.69371 22.405601 0.3847799 -348.87151 -125.13512 0 36800 -125.13949 -125.13949 3.009798 7.7522807 -1.2987283 2.5758415 -125.13949 0 36900 -125.13954 -125.13954 -4.4560308 -3.9449898 -3.2896163 -6.1334864 -125.13954 0 37000 -125.13955 -125.13955 0.29998846 0.24173578 0.87652935 -0.21829976 -125.13955 0 37100 -125.13955 -125.13955 -0.014697535 -0.00084219077 0.026941414 -0.070191826 -125.13955 0 37200 -125.13955 -125.13955 0.0063805606 -0.098244685 -0.048275807 0.16566217 -125.13955 0 37300 -125.13955 -125.13955 0.011127263 -0.067928132 0.0082844088 0.093025511 -125.13955 0 37400 -125.13955 -125.13955 0.051559996 0.0091206035 0.048131987 0.097427397 -125.13955 0 37500 -125.13955 -125.13955 -0.00013686556 0.0015204374 -0.00028547818 -0.0016455559 -125.13955 0 37600 -125.13955 -125.13955 3.8728608e-05 4.1687411e-05 5.0786465e-05 2.3711947e-05 -125.13955 0 37700 -125.13955 -125.13955 1.924362e-05 -3.1203708e-05 9.775554e-06 7.9159013e-05 -125.13955 0 37800 -125.13955 -125.13955 -5.4473912e-08 7.8631805e-08 1.256564e-07 -3.6770994e-07 -125.13955 0 37900 -125.13955 -125.13955 -9.5992654e-10 -7.2991169e-09 5.6810841e-09 -1.2617467e-09 -125.13955 0 38000 -125.13955 -125.13955 2.9513168e-10 -1.6437274e-10 -5.215946e-10 1.5713624e-09 -125.13955 0 38006 -125.13955 -125.13955 1.523742e-10 7.0769341e-10 3.6103739e-10 -6.116082e-10 -125.13955 0 Loop time of 3.78943 on 1 procs for 1288 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 = -125.135122274 -125.139549659 -125.139549659 Force two-norm initial, final = 0.88367 3.29902e-12 Force max component initial, final = 0.863765 1.75137e-12 Final line search alpha, max atom move = 1 1.75137e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8221 | 2.8221 | 2.8221 | 0.0 | 74.47 Neigh | 0.32563 | 0.32563 | 0.32563 | 0.0 | 8.59 Comm | 0.16009 | 0.16009 | 0.16009 | 0.0 | 4.22 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.05 Other | | 0.4795 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38006 -125.19839 -125.19839 -129.4934 18.210662 -0.34512947 -406.34574 -125.19839 0 38100 -125.20446 -125.20446 -1.6989517 -1.9720336 -3.4906859 0.36586448 -125.20446 0 38200 -125.20452 -125.20452 -0.13657497 0.45387556 -1.5310295 0.66742901 -125.20452 0 38300 -125.20452 -125.20452 0.021711938 -0.19390944 0.050602907 0.20844235 -125.20452 0 38400 -125.20452 -125.20452 -0.0010332144 -0.020975415 -0.0027234063 0.020599178 -125.20452 0 38500 -125.20452 -125.20452 -0.00010410239 0.0010305836 -0.00090200989 -0.00044088085 -125.20452 0 38600 -125.20452 -125.20452 -7.5664528e-07 3.3288487e-06 4.4333776e-06 -1.0032162e-05 -125.20452 0 38700 -125.20452 -125.20452 -1.3548169e-06 -2.4808525e-06 -1.5388689e-06 -4.4729304e-08 -125.20452 0 38800 -125.20452 -125.20452 9.50782e-09 -2.3821926e-08 1.8188036e-08 3.415735e-08 -125.20452 0 38900 -125.20452 -125.20452 5.2929646e-10 2.8888082e-10 2.299877e-12 1.2967087e-09 -125.20452 0 38941 -125.20452 -125.20452 2.7158404e-10 1.7625057e-09 -2.6017592e-10 -6.8757769e-10 -125.20452 0 Loop time of 2.16416 on 1 procs for 935 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 = -125.198388259 -125.204518087 -125.204518087 Force two-norm initial, final = 1.02811 5.11047e-12 Force max component initial, final = 1.00565 4.35965e-12 Final line search alpha, max atom move = 1 4.35965e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 71.63 Neigh | 0.33631 | 0.33631 | 0.33631 | 0.0 | 15.54 Comm | 0.075175 | 0.075175 | 0.075175 | 0.0 | 3.47 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.05 Other | | 0.2011 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38941 -125.27273 -125.27273 -149.22763 13.358991 -1.0138658 -460.02802 -125.27273 0 39000 -125.28047 -125.28047 33.494961 59.097419 51.868318 -10.480853 -125.28047 0 39100 -125.28079 -125.28079 0.45540546 0.57323337 0.42562775 0.36735525 -125.28079 0 39200 -125.28079 -125.28079 -0.37078149 -0.81820946 -0.095739334 -0.19839567 -125.28079 0 39300 -125.2808 -125.2808 0.026492614 0.025520169 0.021542398 0.032415275 -125.2808 0 39400 -125.2808 -125.2808 0.0086367444 0.023045502 -0.06223036 0.06509509 -125.2808 0 39500 -125.2808 -125.2808 -0.0016907374 -0.0025785204 0.0076052611 -0.010098953 -125.2808 0 39600 -125.2808 -125.2808 -0.00034419402 -0.00098631615 -0.0023627677 0.0023165018 -125.2808 0 39634 -125.2808 -125.2808 -0.0015428119 -0.0034373138 -0.00079680373 -0.00039431805 -125.2808 0 Loop time of 2.26151 on 1 procs for 693 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 = -125.272730896 -125.280795391 -125.280795391 Force two-norm initial, final = 1.16332 1.30598e-05 Force max component initial, final = 1.13797 8.49759e-06 Final line search alpha, max atom move = 1 8.49759e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 76.50 Neigh | 0.19854 | 0.19854 | 0.19854 | 0.0 | 8.78 Comm | 0.060061 | 0.060061 | 0.060061 | 0.0 | 2.66 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.04 Other | | 0.2719 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39634 -125.35831 -125.35831 -166.4267 4.873373 4.1359302 -508.28939 -125.35831 0 39700 -125.368 -125.368 -10.988254 18.713875 -1.8583435 -49.820293 -125.368 0 39800 -125.36837 -125.36837 -0.39831506 0.19684087 -1.2327571 -0.15902893 -125.36837 0 39900 -125.36838 -125.36838 0.041191818 0.15545047 0.12411092 -0.15598594 -125.36838 0 40000 -125.36838 -125.36838 -0.63742389 -0.49592915 -0.62025403 -0.79608849 -125.36838 0 40100 -125.36838 -125.36838 -0.00040079534 -0.00019125213 -0.00068709614 -0.00032403774 -125.36838 0 40200 -125.36838 -125.36838 1.5479328e-05 1.7906898e-05 1.3026702e-05 1.5504384e-05 -125.36838 0 40255 -125.36838 -125.36838 -3.6915363e-06 -2.2584424e-06 -5.5094241e-06 -3.3067424e-06 -125.36838 0 Loop time of 2.17175 on 1 procs for 621 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.358314728 -125.368379804 -125.368379804 Force two-norm initial, final = 1.28498 1.72921e-08 Force max component initial, final = 1.25667 1.3614e-08 Final line search alpha, max atom move = 1 1.3614e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 74.62 Neigh | 0.29077 | 0.29077 | 0.29077 | 0.0 | 13.39 Comm | 0.075956 | 0.075956 | 0.075956 | 0.0 | 3.50 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.04 Other | | 0.1835 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40255 -125.45429 -125.45429 -183.52384 -10.830015 7.6536521 -547.39516 -125.45429 0 40300 -125.46533 -125.46533 23.244066 -5.6608659 42.864573 32.528491 -125.46533 0 40400 -125.46622 -125.46622 -1.0571329 0.63128198 -1.7452872 -2.0573935 -125.46622 0 40500 -125.46624 -125.46624 -0.34445844 0.20490237 -0.87204362 -0.36623407 -125.46624 0 40600 -125.46624 -125.46624 0.17278426 0.48800805 -0.32299976 0.35334451 -125.46624 0 40700 -125.46624 -125.46624 -0.28967127 -0.34508249 -0.2383606 -0.28557073 -125.46624 0 40800 -125.46624 -125.46624 -0.00053280683 0.0022720763 -0.0026296178 -0.001240879 -125.46624 0 40900 -125.46624 -125.46624 -0.0026178282 -0.0040272615 -0.0025836692 -0.0012425538 -125.46624 0 40917 -125.46624 -125.46624 0.00016454211 -3.441072e-05 0.00019756943 0.00033046763 -125.46624 0 Loop time of 2.42576 on 1 procs for 662 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.454292389 -125.466240435 -125.466240435 Force two-norm initial, final = 1.38417 1.13109e-06 Force max component initial, final = 1.35255 8.16584e-07 Final line search alpha, max atom move = 1 8.16584e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7587 | 1.7587 | 1.7587 | 0.0 | 72.50 Neigh | 0.38532 | 0.38532 | 0.38532 | 0.0 | 15.88 Comm | 0.094416 | 0.094416 | 0.094416 | 0.0 | 3.89 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.1863 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40917 -125.55836 -125.55836 -192.28852 -27.258778 17.449125 -567.05592 -125.55836 0 41000 -125.5712 -125.5712 -5.020921 -23.678961 -38.037926 46.654124 -125.5712 0 41100 -125.57148 -125.57148 6.4152311 12.839752 2.5101005 3.8958404 -125.57148 0 41200 -125.57151 -125.57151 0.57906389 0.51347293 0.54890353 0.6748152 -125.57151 0 41300 -125.57152 -125.57152 0.11754664 0.26409369 0.25638364 -0.16783741 -125.57152 0 41400 -125.57152 -125.57152 0.0042046152 -0.0036018645 0.0027385274 0.013477183 -125.57152 0 41500 -125.57152 -125.57152 0.0022240232 0.00061151616 0.0075406352 -0.0014800817 -125.57152 0 41600 -125.57152 -125.57152 -6.5123216e-05 -0.00010767082 -4.5879882e-05 -4.1818945e-05 -125.57152 0 41700 -125.57152 -125.57152 9.5198701e-07 8.3414953e-07 1.0259026e-06 9.9590891e-07 -125.57152 0 41800 -125.57152 -125.57152 -5.8482472e-09 -2.4324449e-09 -5.6477049e-09 -9.4645919e-09 -125.57152 0 41832 -125.57152 -125.57152 -1.0588152e-09 -4.5755212e-10 -1.3463297e-09 -1.3725637e-09 -125.57152 0 Loop time of 3.00174 on 1 procs for 915 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 = -125.558356401 -125.571515472 -125.571515472 Force two-norm initial, final = 1.43602 1.11264e-11 Force max component initial, final = 1.40024 3.38956e-12 Final line search alpha, max atom move = 1 3.38956e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1636 | 2.1636 | 2.1636 | 0.0 | 72.08 Neigh | 0.46311 | 0.46311 | 0.46311 | 0.0 | 15.43 Comm | 0.12264 | 0.12264 | 0.12264 | 0.0 | 4.09 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.04 Other | | 0.2509 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 Neighbor list builds = 190 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 : 41832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41832 -125.6655 -125.6655 -193.57114 -51.789804 30.641175 -559.5648 -125.6655 0 41900 -125.67819 -125.67819 -5.4378011 -7.9460826 -2.2025865 -6.1647342 -125.67819 0 42000 -125.67865 -125.67865 -1.3383496 -1.2719201 -1.2639638 -1.479165 -125.67865 0 42100 -125.67866 -125.67866 1.6617678 0.84150241 3.393416 0.75038499 -125.67866 0 42200 -125.67866 -125.67866 0.0023496719 -0.033953369 0.031792071 0.0092103131 -125.67866 0 42300 -125.67866 -125.67866 -0.00037187851 -0.0016118974 -0.0023130526 0.0028093144 -125.67866 0 42400 -125.67866 -125.67866 0.00043083592 0.00063830696 0.00017167562 0.00048252518 -125.67866 0 42500 -125.67866 -125.67866 1.0474297e-07 3.1475082e-07 -1.3064223e-07 1.3012031e-07 -125.67866 0 42600 -125.67866 -125.67866 1.2853625e-08 8.0573437e-08 -3.5521197e-08 -6.4913657e-09 -125.67866 0 42648 -125.67866 -125.67866 -3.0135698e-09 -1.9899281e-09 -5.9603768e-09 -1.0904046e-09 -125.67866 0 Loop time of 1.96888 on 1 procs for 816 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.665498794 -125.678662056 -125.678662056 Force two-norm initial, final = 1.42293 1.82335e-11 Force max component initial, final = 1.38087 1.46997e-11 Final line search alpha, max atom move = 1 1.46997e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 75.16 Neigh | 0.2372 | 0.2372 | 0.2372 | 0.0 | 12.05 Comm | 0.071711 | 0.071711 | 0.071711 | 0.0 | 3.64 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.1788 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 157 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 : 42648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42648 -125.76747 -125.76747 -183.09865 -81.338412 46.765508 -514.72304 -125.76747 0 42700 -125.77786 -125.77786 -8.6080711 17.076125 -2.8905319 -40.009806 -125.77786 0 42800 -125.77857 -125.77857 -4.5426673 -2.6381936 -6.9255578 -4.0642505 -125.77857 0 42900 -125.7786 -125.7786 -1.0378171 -0.53212888 -1.4503135 -1.131009 -125.7786 0 43000 -125.7786 -125.7786 -0.86991625 -0.30009806 -1.229871 -1.0797797 -125.7786 0 43100 -125.7786 -125.7786 -0.17003881 -0.2016677 -0.41869367 0.11024495 -125.7786 0 43200 -125.7786 -125.7786 0.038455273 0.0012126765 -0.048976721 0.16312986 -125.7786 0 43300 -125.7786 -125.7786 -0.039237241 -0.087983518 -0.054870728 0.025142524 -125.7786 0 43400 -125.7786 -125.7786 0.016949653 0.016304053 0.00079950421 0.033745402 -125.7786 0 43500 -125.7786 -125.7786 -0.0013630967 0.002854306 -0.0041951962 -0.0027483997 -125.7786 0 43600 -125.7786 -125.7786 -0.053926284 -0.060617467 -0.071296772 -0.029864613 -125.7786 0 43700 -125.7786 -125.7786 -0.0004104055 -0.0049700351 0.00092587611 0.0028129424 -125.7786 0 43800 -125.7786 -125.7786 1.2929435e-05 4.630529e-05 -2.2433096e-05 1.4916111e-05 -125.7786 0 43824 -125.7786 -125.7786 4.5187129e-06 0.00011012827 4.5658715e-05 -0.00014223085 -125.7786 0 Loop time of 2.77136 on 1 procs for 1176 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 = -125.767466482 -125.778602708 -125.778602708 Force two-norm initial, final = 1.32214 4.6113e-07 Force max component initial, final = 1.26942 3.50816e-07 Final line search alpha, max atom move = 1 3.50816e-07 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 75.35 Neigh | 0.28939 | 0.28939 | 0.28939 | 0.0 | 10.44 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 4.12 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.06 Other | | 0.2776 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 183 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 : 43824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43824 -125.85225 -125.85225 -150.68949 -112.21675 74.517673 -414.3694 -125.85225 0 43900 -125.85923 -125.85923 -3.9333271 10.038182 -14.695315 -7.1428488 -125.85923 0 44000 -125.85943 -125.85943 3.7912424 3.440068 3.8584253 4.075234 -125.85943 0 44100 -125.85944 -125.85944 -1.4732608 -1.5714035 0.15267326 -3.0010523 -125.85944 0 44200 -125.85944 -125.85944 -0.0065689686 -0.011759022 0.007601082 -0.015548965 -125.85944 0 44300 -125.85944 -125.85944 -0.0031943469 -0.0055738743 -0.0061611885 0.0021520221 -125.85944 0 44400 -125.85944 -125.85944 0.0001437096 -0.0060910508 -0.0055264151 0.012048595 -125.85944 0 44500 -125.85944 -125.85944 -3.025798e-06 0.00014579819 0.00017842412 -0.0003332997 -125.85944 0 44600 -125.85944 -125.85944 -1.6985117e-08 -5.8267182e-09 -2.2792228e-08 -2.2336406e-08 -125.85944 0 44700 -125.85944 -125.85944 3.5535114e-08 3.377892e-08 4.4188731e-08 2.863769e-08 -125.85944 0 44800 -125.85944 -125.85944 -4.1387005e-08 -5.0958469e-08 -6.0793797e-08 -1.2408748e-08 -125.85944 0 44847 -125.85944 -125.85944 1.6207931e-09 9.4022236e-11 -1.950092e-10 4.9633663e-09 -125.85944 0 Loop time of 2.50943 on 1 procs for 1023 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 = -125.852249705 -125.859440173 -125.859440173 Force two-norm initial, final = 1.0995 1.26801e-11 Force max component initial, final = 1.02136 1.22354e-11 Final line search alpha, max atom move = 1 1.22354e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 75.29 Neigh | 0.23413 | 0.23413 | 0.23413 | 0.0 | 9.33 Comm | 0.1248 | 0.1248 | 0.1248 | 0.0 | 4.97 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.05 Other | | 0.2596 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44847 -125.9074 -125.9074 -98.130185 -139.65711 106.5183 -261.25175 -125.9074 0 44900 -125.91015 -125.91015 -3.5181248 -4.1845806 -4.0018856 -2.3679083 -125.91015 0 45000 -125.91027 -125.91027 2.5458641 5.1521393 0.81437002 1.6710831 -125.91027 0 45100 -125.91027 -125.91027 -0.11443567 0.51014656 -0.35904667 -0.49440691 -125.91027 0 45200 -125.91028 -125.91028 0.51000272 -4.8011123 3.1328935 3.198227 -125.91028 0 45300 -125.91028 -125.91028 0.0014589618 -0.00086712204 0.00217658 0.0030674273 -125.91028 0 45400 -125.91028 -125.91028 0.00017319642 0.00013353586 0.00014036336 0.00024569003 -125.91028 0 45500 -125.91028 -125.91028 9.1945036e-07 1.3865557e-06 -1.4910373e-06 2.8628327e-06 -125.91028 0 45600 -125.91028 -125.91028 2.4980779e-08 2.8231311e-08 2.1472132e-08 2.5238893e-08 -125.91028 0 45607 -125.91028 -125.91028 7.7172789e-10 1.7123444e-09 1.449682e-09 -8.4684271e-10 -125.91028 0 Loop time of 2.69619 on 1 procs for 760 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.907403773 -125.910276824 -125.910276824 Force two-norm initial, final = 0.790203 1.41649e-11 Force max component initial, final = 0.643677 4.21852e-12 Final line search alpha, max atom move = 1 4.21852e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0703 | 2.0703 | 2.0703 | 0.0 | 76.79 Neigh | 0.32378 | 0.32378 | 0.32378 | 0.0 | 12.01 Comm | 0.077229 | 0.077229 | 0.077229 | 0.0 | 2.86 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.2237 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48741 ave 48741 max 48741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48741 Ave neighs/atom = 420.181 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 : 45607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45607 -125.92603 -125.92603 -31.290311 -144.95343 135.00394 -83.921446 -125.92603 0 45700 -125.92639 -125.92639 0.92862006 -3.7634906 4.2967982 2.2525526 -125.92639 0 45800 -125.9264 -125.9264 0.56786132 0.027681015 -0.51564364 2.1915466 -125.9264 0 45900 -125.9264 -125.9264 0.083652279 -0.16849671 0.23270367 0.18674989 -125.9264 0 46000 -125.9264 -125.9264 -0.010776032 0.089674687 -0.039184905 -0.082817878 -125.9264 0 46100 -125.9264 -125.9264 0.0030868811 0.003827646 -0.0030598178 0.0084928151 -125.9264 0 46200 -125.9264 -125.9264 2.2836207e-05 -0.00016223271 0.00021122804 1.9513281e-05 -125.9264 0 46300 -125.9264 -125.9264 1.7917633e-05 2.0170546e-05 8.9678877e-06 2.4614465e-05 -125.9264 0 46400 -125.9264 -125.9264 1.4131807e-10 6.4787098e-10 -2.4467927e-10 2.0762487e-11 -125.9264 0 46500 -125.9264 -125.9264 3.4443775e-09 3.2416155e-09 -1.1211479e-09 8.2126648e-09 -125.9264 0 46540 -125.9264 -125.9264 -5.7465856e-10 -6.0685491e-10 -7.9043236e-10 -3.2668841e-10 -125.9264 0 Loop time of 3.18587 on 1 procs for 933 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 = -125.926027926 -125.92640211 -125.92640211 Force two-norm initial, final = 0.532172 5.67409e-12 Force max component initial, final = 0.357048 1.99491e-12 Final line search alpha, max atom move = 1 1.99491e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4508 | 2.4508 | 2.4508 | 0.0 | 76.93 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 7.53 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 4.67 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.04 Other | | 0.345 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46540 -125.92124 -125.92124 10.278681 1.9291823 1.5634253 27.343434 -125.92124 0 46600 -125.92126 -125.92126 -0.3195672 -0.9914214 0.29811146 -0.26539164 -125.92126 0 46700 -125.92126 -125.92126 -0.002682725 -0.22808105 0.3574236 -0.13739072 -125.92126 0 46800 -125.92126 -125.92126 0.12641322 0.25063763 0.26868464 -0.14008261 -125.92126 0 46900 -125.92126 -125.92126 0.018407438 0.17460708 -0.33429945 0.21491468 -125.92126 0 47000 -125.92126 -125.92126 -0.0016164937 -0.00018691354 -0.0013881636 -0.0032744041 -125.92126 0 47100 -125.92126 -125.92126 -0.00018513237 -3.4224228e-05 -0.0001401208 -0.00038105208 -125.92126 0 47200 -125.92126 -125.92126 -1.433551e-05 -2.5892328e-05 -4.3929101e-06 -1.2721293e-05 -125.92126 0 47228 -125.92126 -125.92126 1.0411402e-07 -4.5704481e-06 7.2166499e-07 4.1611252e-06 -125.92126 0 Loop time of 1.97978 on 1 procs for 688 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 = -125.921235442 -125.921264734 -125.921264734 Force two-norm initial, final = 0.0694991 1.58936e-08 Force max component initial, final = 0.0673469 1.12573e-08 Final line search alpha, max atom move = 1 1.12573e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7018 | 1.7018 | 1.7018 | 0.0 | 85.96 Neigh | 0.033054 | 0.033054 | 0.033054 | 0.0 | 1.67 Comm | 0.081733 | 0.081733 | 0.081733 | 0.0 | 4.13 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.1622 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 47228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47228 -125.90569 -125.90569 30.990969 -139.19409 149.57592 82.591075 -125.90569 0 47300 -125.90604 -125.90604 -3.3984765 -2.7341059 1.6479668 -9.1092905 -125.90604 0 47400 -125.90604 -125.90604 -0.39758483 -0.94369602 -0.5320896 0.28303113 -125.90604 0 47500 -125.90604 -125.90604 -0.0079711127 -0.014741852 -0.013768035 0.0045965487 -125.90604 0 47600 -125.90604 -125.90604 -0.0012140456 -0.0026420345 0.0036990511 -0.0046991535 -125.90604 0 47700 -125.90604 -125.90604 3.0263331e-06 -2.2047504e-06 6.1374417e-06 5.146308e-06 -125.90604 0 47800 -125.90604 -125.90604 -7.6500755e-08 -3.4909507e-07 2.7157724e-07 -1.5198443e-07 -125.90604 0 47900 -125.90604 -125.90604 -2.8098892e-08 -6.2614527e-08 -5.4981973e-09 -1.6183951e-08 -125.90604 0 48000 -125.90604 -125.90604 1.0413275e-09 1.116457e-08 -5.3328309e-09 -2.7077563e-09 -125.90604 0 48036 -125.90604 -125.90604 -2.0865298e-10 5.7701032e-10 5.0204715e-10 -1.7050164e-09 -125.90604 0 Loop time of 2.36247 on 1 procs for 808 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.905689768 -125.906043402 -125.906043402 Force two-norm initial, final = 0.544973 5.76396e-12 Force max component initial, final = 0.368415 4.19945e-12 Final line search alpha, max atom move = 1 4.19945e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9378 | 1.9378 | 1.9378 | 0.0 | 82.02 Neigh | 0.12279 | 0.12279 | 0.12279 | 0.0 | 5.20 Comm | 0.095698 | 0.095698 | 0.095698 | 0.0 | 4.05 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.04 Other | | 0.205 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 48036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48036 -125.87021 -125.87021 72.147816 -123.5641 150.1616 189.84594 -125.87021 0 48100 -125.87157 -125.87157 -2.1606052 8.9160359 -7.157094 -8.2407575 -125.87157 0 48200 -125.87162 -125.87162 0.46822062 -0.46064407 0.76784951 1.0974564 -125.87162 0 48300 -125.87162 -125.87162 0.15944505 0.16200663 0.16770065 0.14862787 -125.87162 0 48400 -125.87162 -125.87162 -0.34678296 -0.19363523 -0.37495962 -0.47175403 -125.87162 0 48500 -125.87162 -125.87162 0.0009518922 -0.0092745624 0.0047705326 0.0073597064 -125.87162 0 48600 -125.87162 -125.87162 0.0027986555 0.0034350204 0.0040916088 0.00086933731 -125.87162 0 48700 -125.87162 -125.87162 -0.0034423067 -0.0031291589 -0.0044636497 -0.0027341117 -125.87162 0 48800 -125.87162 -125.87162 1.7066952e-05 4.9980255e-05 1.0195685e-05 -8.9750832e-06 -125.87162 0 48900 -125.87162 -125.87162 5.9088939e-11 6.7786142e-10 -3.8184173e-10 -1.1875287e-10 -125.87162 0 48985 -125.87162 -125.87162 -7.1781862e-10 -7.506503e-10 -6.9020144e-10 -7.1260412e-10 -125.87162 0 Loop time of 2.54802 on 1 procs for 949 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 = -125.870211956 -125.871617782 -125.871617782 Force two-norm initial, final = 0.678565 3.87671e-12 Force max component initial, final = 0.467637 1.8498e-12 Final line search alpha, max atom move = 1 1.8498e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0564 | 2.0564 | 2.0564 | 0.0 | 80.71 Neigh | 0.092114 | 0.092114 | 0.092114 | 0.0 | 3.62 Comm | 0.085181 | 0.085181 | 0.085181 | 0.0 | 3.34 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0091951 | 0.0091951 | 0.0091951 | 0.0 | 0.36 Other | | 0.3049 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 67 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 : 48985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48985 -125.82697 -125.82697 95.252862 -98.21413 139.84089 244.13183 -125.82697 0 49000 -125.82872 -125.82872 -56.755682 2.3572579 -66.198809 -106.42549 -125.82872 0 49100 -125.82911 -125.82911 -0.1209781 -0.43910828 -1.5254339 1.6016079 -125.82911 0 49200 -125.82911 -125.82911 -0.14047978 -0.42574371 0.12960693 -0.12530256 -125.82911 0 49300 -125.82911 -125.82911 0.13692828 0.22199427 0.14356157 0.045228991 -125.82911 0 49400 -125.82911 -125.82911 -0.0034904758 0.016233139 -0.0081903155 -0.018514251 -125.82911 0 49500 -125.82911 -125.82911 -0.0022462311 -0.0059170206 0.00039220838 -0.0012138811 -125.82911 0 49600 -125.82911 -125.82911 -0.00055359789 -0.00063998657 -0.0014875843 0.00046677718 -125.82911 0 49700 -125.82911 -125.82911 -1.2131627e-05 -0.00012437699 0.00010113936 -1.3157257e-05 -125.82911 0 49800 -125.82911 -125.82911 2.0406499e-08 4.9079152e-08 1.0913921e-08 1.226425e-09 -125.82911 0 49900 -125.82911 -125.82911 -1.4136261e-09 -6.5369459e-09 8.8205808e-09 -6.5245131e-09 -125.82911 0 50000 -125.82911 -125.82911 2.2079808e-09 2.707712e-09 1.3662609e-09 2.5499696e-09 -125.82911 0 50019 -125.82911 -125.82911 -2.4621761e-09 -4.230716e-09 -5.2959022e-10 -2.6262222e-09 -125.82911 0 Loop time of 2.3048 on 1 procs for 1034 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.826969652 -125.829113213 -125.829113213 Force two-norm initial, final = 0.747241 1.25151e-11 Force max component initial, final = 0.601458 1.04274e-11 Final line search alpha, max atom move = 1 1.04274e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7842 | 1.7842 | 1.7842 | 0.0 | 77.41 Neigh | 0.22936 | 0.22936 | 0.22936 | 0.0 | 9.95 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 4.55 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.06 Other | | 0.1848 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 50019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50019 -125.78473 -125.78473 96.488899 -80.308219 120.26315 249.51177 -125.78473 0 50100 -125.78683 -125.78683 -0.77497569 -1.6095616 -1.1072524 0.39188688 -125.78683 0 50200 -125.78687 -125.78687 0.20230293 0.72696409 0.35578776 -0.47584305 -125.78687 0 50300 -125.78687 -125.78687 0.37754702 0.22714354 0.47934156 0.42615597 -125.78687 0 50400 -125.78687 -125.78687 0.048878254 -0.026666711 0.13415093 0.039150544 -125.78687 0 50500 -125.78687 -125.78687 0.076354657 0.072551019 0.017123778 0.13938917 -125.78687 0 50600 -125.78687 -125.78687 -0.010060053 -0.00035480611 -0.0074926422 -0.02233271 -125.78687 0 50700 -125.78687 -125.78687 0.014799041 0.014939281 0.020697367 0.0087604752 -125.78687 0 50800 -125.78687 -125.78687 -0.0038953594 -0.0046156966 -0.0027817871 -0.0042885944 -125.78687 0 50900 -125.78687 -125.78687 -1.7952751e-05 0.000113653 -0.00020151802 3.4006766e-05 -125.78687 0 51000 -125.78687 -125.78687 -5.8185267e-07 -8.8722767e-07 -2.861834e-07 -5.7214695e-07 -125.78687 0 51078 -125.78687 -125.78687 -3.1907982e-08 -4.7513869e-08 4.4140364e-09 -5.2624114e-08 -125.78687 0 Loop time of 2.58135 on 1 procs for 1059 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 = -125.784732623 -125.786872493 -125.786872493 Force two-norm initial, final = 0.724163 1.76133e-10 Force max component initial, final = 0.614855 1.29672e-10 Final line search alpha, max atom move = 1 1.29672e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9398 | 1.9398 | 1.9398 | 0.0 | 75.15 Neigh | 0.21934 | 0.21934 | 0.21934 | 0.0 | 8.50 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 4.48 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.05 Other | | 0.3049 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48733 ave 48733 max 48733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48733 Ave neighs/atom = 420.112 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51078 -125.74848 -125.74848 79.178725 -63.321157 91.423287 209.43405 -125.74848 0 51100 -125.74986 -125.74986 -26.451973 16.016126 -36.838666 -58.533378 -125.74986 0 51200 -125.75006 -125.75006 -0.64610387 -3.39485 6.3819096 -4.9253713 -125.75006 0 51300 -125.75006 -125.75006 -0.3477256 -0.49144817 -0.18824307 -0.36348556 -125.75006 0 51400 -125.75006 -125.75006 0.14600039 0.19420375 0.23187342 0.011924015 -125.75006 0 51500 -125.75006 -125.75006 -0.011766235 -0.0012912707 -0.012491625 -0.02151581 -125.75006 0 51600 -125.75006 -125.75006 -0.0065636765 -0.011621412 -0.014917383 0.0068477661 -125.75006 0 51700 -125.75006 -125.75006 -0.005504965 -0.0036106604 -0.0017921838 -0.011112051 -125.75006 0 51800 -125.75006 -125.75006 -0.00077822605 -0.0023906139 -0.00068775037 0.00074368607 -125.75006 0 51900 -125.75006 -125.75006 -4.1918804e-05 -0.00090729919 -0.00028361283 0.0010651556 -125.75006 0 52000 -125.75006 -125.75006 -7.0444375e-06 -1.0597855e-05 -3.7085646e-06 -6.8268929e-06 -125.75006 0 52007 -125.75006 -125.75006 5.8281399e-06 -1.1931274e-06 1.1813344e-05 6.8642035e-06 -125.75006 0 Loop time of 1.96311 on 1 procs for 929 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 = -125.748480264 -125.750064397 -125.750064397 Force two-norm initial, final = 0.596741 3.38588e-08 Force max component initial, final = 0.516215 2.91218e-08 Final line search alpha, max atom move = 1 2.91218e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 77.20 Neigh | 0.15455 | 0.15455 | 0.15455 | 0.0 | 7.87 Comm | 0.073689 | 0.073689 | 0.073689 | 0.0 | 3.75 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.06 Other | | 0.218 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 52007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52007 -125.72082 -125.72082 62.851173 -43.686212 69.108297 163.13143 -125.72082 0 52100 -125.72175 -125.72175 -0.92179483 -0.1517269 -2.8734337 0.2597761 -125.72175 0 52200 -125.72176 -125.72176 0.34928032 0.26402022 1.1417791 -0.35795832 -125.72176 0 52300 -125.72176 -125.72176 -0.05079478 -0.10701831 -0.031499249 -0.013866778 -125.72176 0 52400 -125.72176 -125.72176 0.0028722569 -0.0053521588 -0.0044593806 0.01842831 -125.72176 0 52500 -125.72176 -125.72176 0.050442495 0.047799928 0.032573373 0.070954183 -125.72176 0 52600 -125.72176 -125.72176 -0.00080971514 -0.0025467165 -0.0015558834 0.0016734545 -125.72176 0 52700 -125.72176 -125.72176 5.9857784e-05 -0.0014410169 0.0023956276 -0.00077503737 -125.72176 0 52762 -125.72176 -125.72176 0.0014799098 0.00088936455 0.0014487491 0.0021016156 -125.72176 0 Loop time of 1.5993 on 1 procs for 755 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 = -125.720815259 -125.721762389 -125.721762389 Force two-norm initial, final = 0.459192 6.67442e-06 Force max component initial, final = 0.402167 5.18099e-06 Final line search alpha, max atom move = 1 5.18099e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 78.28 Neigh | 0.12089 | 0.12089 | 0.12089 | 0.0 | 7.56 Comm | 0.055738 | 0.055738 | 0.055738 | 0.0 | 3.49 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1695 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 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 : 52762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52762 -125.70334 -125.70334 39.519077 -25.558893 40.616458 103.49967 -125.70334 0 52800 -125.7037 -125.7037 1.4100744 3.1769055 2.2018565 -1.1485389 -125.7037 0 52900 -125.70372 -125.70372 0.28569205 0.32569671 0.12232204 0.40905741 -125.70372 0 53000 -125.70372 -125.70372 0.0035109572 0.014425082 0.006349727 -0.010241938 -125.70372 0 53100 -125.70372 -125.70372 0.0059947712 0.043809466 -0.01320791 -0.012617243 -125.70372 0 53200 -125.70372 -125.70372 -0.0015888745 -0.018910906 0.018435911 -0.004291628 -125.70372 0 53300 -125.70372 -125.70372 -0.00019906704 -0.0027073458 0.00044863308 0.0016615116 -125.70372 0 53400 -125.70372 -125.70372 -0.00018945956 -0.00010150582 -0.00029601751 -0.00017085534 -125.70372 0 53500 -125.70372 -125.70372 -7.3949532e-08 2.9004705e-08 1.3229113e-06 -1.5737646e-06 -125.70372 0 53600 -125.70372 -125.70372 -3.2314833e-09 -7.5912354e-09 -2.5976896e-09 4.9447498e-10 -125.70372 0 53642 -125.70372 -125.70372 1.9611739e-09 5.7710781e-10 -3.1178604e-10 5.6182001e-09 -125.70372 0 Loop time of 1.85596 on 1 procs for 880 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 = -125.703337143 -125.703724618 -125.703724618 Force two-norm initial, final = 0.287324 1.6171e-11 Force max component initial, final = 0.255198 1.38525e-11 Final line search alpha, max atom move = 1 1.38525e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.494 | 1.494 | 1.494 | 0.0 | 80.50 Neigh | 0.072711 | 0.072711 | 0.072711 | 0.0 | 3.92 Comm | 0.082284 | 0.082284 | 0.082284 | 0.0 | 4.43 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.2056 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 53642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53642 -125.69661 -125.69661 14.373304 -11.842151 15.163487 39.798575 -125.69661 0 53700 -125.69667 -125.69667 0.59230354 0.85695468 0.54531197 0.37464396 -125.69667 0 53800 -125.69667 -125.69667 0.057207672 0.038080519 0.046859825 0.086682671 -125.69667 0 53900 -125.69667 -125.69667 0.00016229947 -0.0021403357 0.001569656 0.0010575781 -125.69667 0 54000 -125.69667 -125.69667 9.790353e-07 -0.00023021173 0.00015727363 7.5875213e-05 -125.69667 0 54100 -125.69667 -125.69667 2.2851829e-07 2.2656959e-07 1.8537035e-07 2.7361493e-07 -125.69667 0 54200 -125.69667 -125.69667 1.5657377e-09 2.637428e-09 1.6538738e-09 4.0591116e-10 -125.69667 0 54300 -125.69667 -125.69667 -5.8210304e-10 -2.8820683e-10 -1.0750931e-09 -3.8300919e-10 -125.69667 0 54313 -125.69667 -125.69667 9.0552927e-10 1.8946036e-09 -2.5934544e-10 1.0813296e-09 -125.69667 0 Loop time of 1.28554 on 1 procs for 671 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 = -125.696612357 -125.696672157 -125.696672157 Force two-norm initial, final = 0.111403 5.82465e-12 Force max component initial, final = 0.0981411 4.67223e-12 Final line search alpha, max atom move = 1 4.67223e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 81.23 Neigh | 0.05129 | 0.05129 | 0.05129 | 0.0 | 3.99 Comm | 0.046528 | 0.046528 | 0.046528 | 0.0 | 3.62 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.07 Other | | 0.1423 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 54313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54313 -125.70085 -125.70085 -9.234259 4.0718227 -8.8650685 -22.909531 -125.70085 0 54400 -125.70087 -125.70087 -0.77629496 -0.7465198 -1.2465851 -0.33578 -125.70087 0 54500 -125.70087 -125.70087 -0.099450283 -0.031498568 -0.16076816 -0.10608412 -125.70087 0 54600 -125.70087 -125.70087 0.034747644 0.050985217 0.032435598 0.020822116 -125.70087 0 54700 -125.70087 -125.70087 -0.0035658123 -0.0021801798 -0.0041975018 -0.0043197551 -125.70087 0 54800 -125.70087 -125.70087 6.2378604e-08 2.7454195e-07 -1.1757054e-07 3.0164401e-08 -125.70087 0 54900 -125.70087 -125.70087 1.064427e-08 3.3768398e-08 -5.221859e-09 3.3862701e-09 -125.70087 0 55000 -125.70087 -125.70087 6.8034917e-10 8.0662932e-10 9.1535169e-10 3.190665e-10 -125.70087 0 55015 -125.70087 -125.70087 2.0319236e-10 1.7423787e-10 1.1736537e-10 3.1797385e-10 -125.70087 0 Loop time of 1.59115 on 1 procs for 702 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 = -125.700849317 -125.700867981 -125.700867981 Force two-norm initial, final = 0.0626632 2.36578e-12 Force max component initial, final = 0.0564958 7.84137e-13 Final line search alpha, max atom move = 1 7.84137e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3266 | 1.3266 | 1.3266 | 0.0 | 83.37 Neigh | 0.02728 | 0.02728 | 0.02728 | 0.0 | 1.71 Comm | 0.061515 | 0.061515 | 0.061515 | 0.0 | 3.87 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1747 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 55015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55015 -125.71587 -125.71587 -32.33997 19.876874 -32.449393 -84.44739 -125.71587 0 55100 -125.71613 -125.71613 -0.35281114 1.1746943 -0.69791391 -1.5352138 -125.71613 0 55200 -125.71613 -125.71613 0.55173223 -0.63399394 0.16784575 2.1213449 -125.71613 0 55300 -125.71613 -125.71613 0.011077115 0.027744443 0.028447393 -0.022960492 -125.71613 0 55400 -125.71613 -125.71613 0.094508227 0.11270315 0.05983472 0.11098681 -125.71613 0 55500 -125.71613 -125.71613 0.00019693833 0.00050081588 0.00020093755 -0.00011093842 -125.71613 0 55600 -125.71613 -125.71613 0.00020277242 0.00010498288 0.00044746589 5.5868486e-05 -125.71613 0 55700 -125.71613 -125.71613 7.4106942e-06 8.7098052e-06 1.4391196e-06 1.2083158e-05 -125.71613 0 55715 -125.71613 -125.71613 4.9166855e-09 2.0381842e-07 8.5120452e-08 -2.7418881e-07 -125.71613 0 Loop time of 2.52355 on 1 procs for 700 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.715872911 -125.716134474 -125.716134474 Force two-norm initial, final = 0.233133 2.90554e-09 Force max component initial, final = 0.208245 6.76152e-10 Final line search alpha, max atom move = 1 6.76152e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9876 | 1.9876 | 1.9876 | 0.0 | 78.76 Neigh | 0.18283 | 0.18283 | 0.18283 | 0.0 | 7.25 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 4.25 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.04 Other | | 0.2446 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 55715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55715 -125.74124 -125.74124 -51.561659 39.836231 -55.448669 -139.07254 -125.74124 0 55800 -125.74196 -125.74196 -2.1936326 -2.9846845 1.0047945 -4.6010077 -125.74196 0 55900 -125.74198 -125.74198 -0.18811099 -0.22792164 0.061113683 -0.397525 -125.74198 0 56000 -125.74198 -125.74198 -0.030526046 -0.067986686 -0.04846184 0.024870388 -125.74198 0 56100 -125.74198 -125.74198 0.001317282 0.017761448 -0.0056823847 -0.0081272172 -125.74198 0 56200 -125.74198 -125.74198 0.00034473518 -0.00056547639 0.00083823106 0.00076145086 -125.74198 0 56289 -125.74198 -125.74198 -0.0027682546 0.0026945711 -0.0059825599 -0.0050167751 -125.74198 0 Loop time of 2.07616 on 1 procs for 574 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 = -125.741243105 -125.741978122 -125.741978122 Force two-norm initial, final = 0.389889 2.04141e-05 Force max component initial, final = 0.34292 1.47499e-05 Final line search alpha, max atom move = 1 1.47499e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 74.62 Neigh | 0.18476 | 0.18476 | 0.18476 | 0.0 | 8.90 Comm | 0.085258 | 0.085258 | 0.085258 | 0.0 | 4.11 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.04 Other | | 0.2557 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 85 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 : 56289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56289 -125.77565 -125.77565 -69.451804 53.252554 -77.390736 -184.21723 -125.77565 0 56300 -125.77662 -125.77662 75.386898 151.17139 43.595906 31.393396 -125.77662 0 56400 -125.77698 -125.77698 -0.1730753 0.59613814 -0.80038358 -0.31498047 -125.77698 0 56500 -125.77699 -125.77699 0.030196679 0.06977475 -0.050550408 0.071365696 -125.77699 0 56567 -125.77699 -125.77699 0.016611491 0.021426484 0.00031264136 0.028095349 -125.77699 0 Loop time of 1.13104 on 1 procs for 278 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 = -125.775652062 -125.776985166 -125.776985166 Force two-norm initial, final = 0.520444 9.01376e-05 Force max component initial, final = 0.454173 6.92693e-05 Final line search alpha, max atom move = 1 6.92693e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86824 | 0.86824 | 0.86824 | 0.0 | 76.76 Neigh | 0.16916 | 0.16916 | 0.16916 | 0.0 | 14.96 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 2.02 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.04 Other | | 0.07028 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 56567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56567 -125.81662 -125.81662 -81.287262 70.70075 -99.070854 -215.49168 -125.81662 0 56600 -125.81835 -125.81835 0.96487273 15.181168 -18.326455 6.0399058 -125.81835 0 56700 -125.81848 -125.81848 -0.052229499 -0.8857457 -0.50336254 1.2324197 -125.81848 0 56800 -125.81849 -125.81849 0.36216032 1.0525021 -0.45590118 0.48988002 -125.81849 0 56900 -125.81849 -125.81849 -0.13915355 0.089277263 -0.34101082 -0.16572711 -125.81849 0 57000 -125.81849 -125.81849 -0.055960124 -0.10084284 -0.06650065 -0.00053688618 -125.81849 0 57100 -125.81849 -125.81849 0.010228843 0.011916866 0.011837761 0.0069319032 -125.81849 0 57200 -125.81849 -125.81849 0.0018575812 0.002035132 0.0022617456 0.0012758661 -125.81849 0 57210 -125.81849 -125.81849 0.0020031205 0.0051658699 0.0032922647 -0.002448773 -125.81849 0 Loop time of 2.35458 on 1 procs for 643 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.81662135 -125.818486473 -125.818486473 Force two-norm initial, final = 0.622359 1.65575e-05 Force max component initial, final = 0.531178 1.27293e-05 Final line search alpha, max atom move = 1 1.27293e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8594 | 1.8594 | 1.8594 | 0.0 | 78.97 Neigh | 0.24561 | 0.24561 | 0.24561 | 0.0 | 10.43 Comm | 0.068441 | 0.068441 | 0.068441 | 0.0 | 2.91 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.016569 | 0.016569 | 0.016569 | 0.0 | 0.70 Other | | 0.1643 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57210 -125.85991 -125.85991 -87.543299 87.708299 -119.08397 -231.25423 -125.85991 0 57300 -125.86196 -125.86196 1.1952721 1.4973623 0.86512903 1.2233249 -125.86196 0 57400 -125.86199 -125.86199 -0.26379392 0.2010285 -0.20279721 -0.78961306 -125.86199 0 57500 -125.86199 -125.86199 -0.075258356 -0.16297552 0.19686146 -0.25966101 -125.86199 0 57600 -125.86199 -125.86199 0.0050963829 0.023225296 -0.0046733599 -0.0032627873 -125.86199 0 57700 -125.86199 -125.86199 1.9918992e-05 -5.3415128e-05 0.00011501862 -1.8465172e-06 -125.86199 0 57800 -125.86199 -125.86199 1.7822405e-08 5.4243865e-07 1.6569856e-07 -6.5466999e-07 -125.86199 0 57900 -125.86199 -125.86199 1.034823e-08 9.2695843e-08 -6.3028641e-08 1.3774877e-09 -125.86199 0 57967 -125.86199 -125.86199 -5.3879914e-09 -1.9298538e-08 1.8242031e-08 -1.5107467e-08 -125.86199 0 Loop time of 2.72639 on 1 procs for 757 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 = -125.859906485 -125.861987441 -125.861987441 Force two-norm initial, final = 0.688634 7.5339e-11 Force max component initial, final = 0.569908 4.75405e-11 Final line search alpha, max atom move = 1 4.75405e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0964 | 2.0964 | 2.0964 | 0.0 | 76.89 Neigh | 0.21596 | 0.21596 | 0.21596 | 0.0 | 7.92 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 4.04 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.04 Other | | 0.3025 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57967 -125.89841 -125.89841 -74.212013 107.57243 -135.3679 -194.84057 -125.89841 0 58000 -125.8998 -125.8998 -3.1309482 -14.298177 8.4724543 -3.5671219 -125.8998 0 58100 -125.89999 -125.89999 2.1351292 1.8960968 3.3663554 1.1429353 -125.89999 0 58200 -125.9 -125.9 0.28899859 -0.17725209 0.77989592 0.26435195 -125.9 0 58300 -125.9 -125.9 -0.3164436 -0.26749675 -0.34240283 -0.33943123 -125.9 0 58400 -125.90001 -125.90001 0.093161772 0.11080938 0.13989619 0.028779741 -125.90001 0 58500 -125.90001 -125.90001 -0.021976363 -0.018075804 -0.0090804923 -0.038772792 -125.90001 0 58600 -125.90001 -125.90001 0.0066216054 0.0011400313 0.021466598 -0.0027418129 -125.90001 0 58700 -125.90001 -125.90001 -0.0042369745 -0.0037417907 -0.0053556034 -0.0036135293 -125.90001 0 58800 -125.90001 -125.90001 -8.8972709e-07 -9.3505075e-07 -7.5761014e-06 5.8419709e-06 -125.90001 0 58900 -125.90001 -125.90001 -1.1053125e-06 -1.9330631e-06 -6.7235416e-07 -7.1052027e-07 -125.90001 0 59000 -125.90001 -125.90001 5.5046572e-09 -2.8950517e-09 1.6819003e-08 2.5900198e-09 -125.90001 0 59067 -125.90001 -125.90001 7.448078e-09 -1.175475e-10 1.1741602e-08 1.0720179e-08 -125.90001 0 Loop time of 2.95837 on 1 procs for 1100 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 = -125.898408907 -125.900005109 -125.900005109 Force two-norm initial, final = 0.651681 3.93261e-11 Force max component initial, final = 0.480059 2.89292e-11 Final line search alpha, max atom move = 1 2.89292e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2529 | 2.2529 | 2.2529 | 0.0 | 76.15 Neigh | 0.31192 | 0.31192 | 0.31192 | 0.0 | 10.54 Comm | 0.092919 | 0.092919 | 0.092919 | 0.0 | 3.14 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.05 Other | | 0.2989 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59067 -125.92158 -125.92158 -43.067218 129.24183 -143.69216 -114.75132 -125.92158 0 59100 -125.92215 -125.92215 -1.0652294 -1.4096065 -1.7624101 -0.02367154 -125.92215 0 59200 -125.9222 -125.9222 -0.085880931 -0.11310551 -0.24510122 0.10056394 -125.9222 0 59300 -125.9222 -125.9222 -0.0044349889 -0.017530422 0.046801338 -0.042575883 -125.9222 0 59400 -125.9222 -125.9222 -0.041674611 -0.035269142 -0.050290709 -0.039463983 -125.9222 0 59500 -125.9222 -125.9222 -0.02667337 -0.029801819 -0.046695861 -0.0035224304 -125.9222 0 59562 -125.9222 -125.9222 -0.00013597491 -0.00045577028 -0.00092910077 0.00097694631 -125.9222 0 Loop time of 1.7161 on 1 procs for 495 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.921582096 -125.922197 -125.922197 Force two-norm initial, final = 0.557709 8.53429e-06 Force max component initial, final = 0.35397 2.40669e-06 Final line search alpha, max atom move = 1 2.40669e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 79.28 Neigh | 0.092235 | 0.092235 | 0.092235 | 0.0 | 5.37 Comm | 0.076417 | 0.076417 | 0.076417 | 0.0 | 4.45 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.04 Other | | 0.186 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 59562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59562 -125.91728 -125.91728 9.8479773 144.99363 -141.37327 25.923571 -125.91728 0 59600 -125.9174 -125.9174 -1.7753417 -1.8616247 -0.26678229 -3.1976181 -125.9174 0 59700 -125.9174 -125.9174 0.021079553 0.022140683 0.02714318 0.013954796 -125.9174 0 59800 -125.9174 -125.9174 0.031491555 0.028764898 0.048735943 0.016973824 -125.9174 0 59900 -125.9174 -125.9174 0.0017643468 0.011664151 -0.0018709145 -0.0045001963 -125.9174 0 60000 -125.9174 -125.9174 8.9703661e-06 -0.00016494971 0.00018235496 9.505844e-06 -125.9174 0 60100 -125.9174 -125.9174 -1.2941123e-07 -4.8773444e-07 1.3880376e-07 -3.9303009e-08 -125.9174 0 60200 -125.9174 -125.9174 -1.5844703e-08 -6.5021424e-09 -2.1167967e-08 -1.9863998e-08 -125.9174 0 60276 -125.9174 -125.9174 -1.7057135e-08 -1.4497602e-08 -2.7999258e-08 -8.6745451e-09 -125.9174 0 Loop time of 1.85805 on 1 procs for 714 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 = -125.917276839 -125.917397403 -125.917397403 Force two-norm initial, final = 0.503102 8.08434e-11 Force max component initial, final = 0.357138 6.89861e-11 Final line search alpha, max atom move = 1 6.89861e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5167 | 1.5167 | 1.5167 | 0.0 | 81.63 Neigh | 0.071107 | 0.071107 | 0.071107 | 0.0 | 3.83 Comm | 0.054697 | 0.054697 | 0.054697 | 0.0 | 2.94 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.2145 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 60276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60276 -125.87663 -125.87663 81.150082 151.23738 -125.62806 217.84092 -125.87663 0 60300 -125.87824 -125.87824 -6.2725616 -14.028167 -3.9625924 -0.82692557 -125.87824 0 60400 -125.87845 -125.87845 0.42987901 0.75736592 1.9182227 -1.3859516 -125.87845 0 60500 -125.87845 -125.87845 -0.26575381 -0.31642258 0.0030978806 -0.48393673 -125.87845 0 60600 -125.87845 -125.87845 0.025205878 -0.011668157 0.13819389 -0.050908101 -125.87845 0 60700 -125.87845 -125.87845 -0.027794233 -0.030572871 0.087905193 -0.14071502 -125.87845 0 60800 -125.87845 -125.87845 -0.0067326878 -0.020050326 0.005093754 -0.0052414909 -125.87845 0 60900 -125.87845 -125.87845 -0.016648348 -0.023836265 -0.036042701 0.0099339227 -125.87845 0 61000 -125.87845 -125.87845 -0.0032187353 -0.0056388138 0.0016487614 -0.0056661533 -125.87845 0 61100 -125.87845 -125.87845 7.8430741e-06 5.9748562e-05 -7.4614581e-06 -2.8757881e-05 -125.87845 0 61200 -125.87845 -125.87845 -2.1151486e-06 -3.3611486e-06 -2.2104134e-06 -7.7388387e-07 -125.87845 0 61300 -125.87845 -125.87845 3.5085533e-08 2.7223028e-08 7.219723e-09 7.0813847e-08 -125.87845 0 61330 -125.87845 -125.87845 -4.7245219e-10 -4.0275324e-09 1.1166318e-09 1.493544e-09 -125.87845 0 Loop time of 3.30904 on 1 procs for 1054 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 = -125.876627491 -125.878451453 -125.878451453 Force two-norm initial, final = 0.733952 2.20871e-11 Force max component initial, final = 0.536582 9.92053e-12 Final line search alpha, max atom move = 1 9.92053e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6108 | 2.6108 | 2.6108 | 0.0 | 78.90 Neigh | 0.16753 | 0.16753 | 0.16753 | 0.0 | 5.06 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 3.47 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.05 Other | | 0.4139 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 61330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61330 -125.80054 -125.80054 154.68547 140.69986 -100.02194 423.37847 -125.80054 0 61400 -125.80667 -125.80667 -3.126204 0.35743727 -3.8980283 -5.838021 -125.80667 0 61500 -125.80678 -125.80678 -2.546814 -0.7832304 -4.4812801 -2.3759314 -125.80678 0 61600 -125.80678 -125.80678 0.045178375 0.091853762 -0.044188741 0.087870103 -125.80678 0 61700 -125.80678 -125.80678 0.01914221 0.2488778 -0.14804455 -0.043406617 -125.80678 0 61800 -125.80678 -125.80678 -0.018345507 -0.019338457 -0.019924778 -0.015773285 -125.80678 0 61900 -125.80678 -125.80678 -7.1835688e-05 -6.4565754e-05 -0.00042085159 0.00026991028 -125.80678 0 62000 -125.80678 -125.80678 7.6223213e-08 -5.4992441e-08 -3.1449901e-07 5.9816109e-07 -125.80678 0 62013 -125.80678 -125.80678 -2.4856914e-06 -3.2219065e-06 -8.431018e-07 -3.392066e-06 -125.80678 0 Loop time of 2.14807 on 1 procs for 683 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 = -125.80054171 -125.806781184 -125.806781184 Force two-norm initial, final = 1.15299 1.1835e-08 Force max component initial, final = 1.04306 8.35593e-09 Final line search alpha, max atom move = 1 8.35593e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.643 | 1.643 | 1.643 | 0.0 | 76.49 Neigh | 0.24821 | 0.24821 | 0.24821 | 0.0 | 11.55 Comm | 0.069201 | 0.069201 | 0.069201 | 0.0 | 3.22 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.05 Other | | 0.1864 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62013 -125.70038 -125.70038 213.26533 114.41739 -71.175119 596.5537 -125.70038 0 62100 -125.71167 -125.71167 -2.9890199 0.50989327 1.2808971 -10.75785 -125.71167 0 62200 -125.71187 -125.71187 -0.014123041 -1.0410477 0.16851369 0.83016492 -125.71187 0 62300 -125.71187 -125.71187 0.37235436 0.1696066 0.58967062 0.35778588 -125.71187 0 62400 -125.71187 -125.71187 -0.028821972 -0.058967818 -0.0081148276 -0.01938327 -125.71187 0 62500 -125.71187 -125.71187 -0.036289899 -0.054402478 -0.012911076 -0.041556141 -125.71187 0 62600 -125.71187 -125.71187 -0.026267524 -0.0092302567 -0.043605635 -0.02596668 -125.71187 0 62700 -125.71187 -125.71187 -0.016517002 -0.032289806 -0.0067664024 -0.010494796 -125.71187 0 62800 -125.71187 -125.71187 -0.016492267 -0.014572672 0.023644024 -0.058548152 -125.71187 0 62900 -125.71187 -125.71187 0.00042195023 0.00031911293 0.00066940705 0.00027733072 -125.71187 0 63000 -125.71187 -125.71187 -1.5245221e-05 -5.1013809e-06 -3.0150302e-05 -1.0483981e-05 -125.71187 0 63063 -125.71187 -125.71187 -3.828997e-07 2.688297e-06 -3.8056309e-08 -3.7989398e-06 -125.71187 0 Loop time of 2.89677 on 1 procs for 1050 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 = -125.700383244 -125.711869011 -125.711869011 Force two-norm initial, final = 1.54526 1.37219e-08 Force max component initial, final = 1.47023 9.36143e-09 Final line search alpha, max atom move = 1 9.36143e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2987 | 2.2987 | 2.2987 | 0.0 | 79.35 Neigh | 0.16704 | 0.16704 | 0.16704 | 0.0 | 5.77 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 3.79 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.05 Other | | 0.3195 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48853 ave 48853 max 48853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48853 Ave neighs/atom = 421.147 Neighbor list builds = 119 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 : 63063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63063 -125.59105 -125.59105 242.30385 79.483773 -46.236813 693.6646 -125.59105 0 63100 -125.60479 -125.60479 7.0283412 12.362789 3.9819939 4.7402408 -125.60479 0 63200 -125.60593 -125.60593 5.5669659 3.4268933 13.142708 0.13129594 -125.60593 0 63300 -125.60594 -125.60594 0.13354388 -0.091025534 0.41164782 0.080009356 -125.60594 0 63400 -125.60594 -125.60594 0.026363956 -0.12985754 0.087427495 0.12152192 -125.60594 0 63500 -125.60594 -125.60594 -0.07278124 -0.036286275 0.26673255 -0.44878999 -125.60594 0 63600 -125.60594 -125.60594 0.00050433901 -0.0080427929 0.0048409445 0.0047148655 -125.60594 0 63700 -125.60594 -125.60594 5.3164681e-05 0.00066472193 -0.0001928873 -0.00031234059 -125.60594 0 63800 -125.60594 -125.60594 -7.9162593e-08 -8.2065455e-06 7.6172028e-06 3.5185497e-07 -125.60594 0 63900 -125.60594 -125.60594 -2.3144809e-08 -3.0142445e-08 -2.9262005e-08 -1.0029977e-08 -125.60594 0 64000 -125.60594 -125.60594 -1.5757472e-10 5.8226661e-09 -8.266141e-10 -5.4687762e-09 -125.60594 0 64100 -125.60594 -125.60594 -1.6856599e-11 5.1839787e-10 -1.5567737e-09 9.8780599e-10 -125.60594 0 64112 -125.60594 -125.60594 -2.1591586e-11 1.2143192e-10 1.3880141e-10 -3.2500808e-10 -125.60594 0 Loop time of 3.10627 on 1 procs for 1049 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 = -125.591049414 -125.605944102 -125.605944102 Force two-norm initial, final = 1.76944 1.47063e-12 Force max component initial, final = 1.71043 8.01311e-13 Final line search alpha, max atom move = 1 8.01311e-13 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3814 | 2.3814 | 2.3814 | 0.0 | 76.66 Neigh | 0.30403 | 0.30403 | 0.30403 | 0.0 | 9.79 Comm | 0.14959 | 0.14959 | 0.14959 | 0.0 | 4.82 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.04 Other | | 0.2697 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48783 ave 48783 max 48783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48783 Ave neighs/atom = 420.543 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64112 -125.48356 -125.48356 250.68295 49.084825 -26.943334 729.90737 -125.48356 0 64200 -125.49913 -125.49913 -12.087158 -3.0427502 -20.791759 -12.426964 -125.49913 0 64300 -125.49939 -125.49939 1.3737347 -1.2111458 0.7276346 4.6047152 -125.49939 0 64400 -125.4994 -125.4994 -0.43482913 -2.4974282 -0.61323054 1.8061714 -125.4994 0 64500 -125.4994 -125.4994 -0.091039962 -0.041444478 -0.0036530198 -0.22802239 -125.4994 0 64600 -125.4994 -125.4994 -0.10944793 -0.17344127 -0.11007611 -0.04482641 -125.4994 0 64700 -125.4994 -125.4994 -0.10439295 -0.17238359 -0.093455358 -0.047339894 -125.4994 0 64800 -125.4994 -125.4994 -0.18469912 -0.31164682 -0.06387194 -0.17857861 -125.4994 0 64900 -125.4994 -125.4994 -0.0021611762 -0.0033825448 -0.0017831813 -0.0013178024 -125.4994 0 65000 -125.4994 -125.4994 5.9526732e-05 6.942604e-05 0.00010163303 7.5211252e-06 -125.4994 0 65100 -125.4994 -125.4994 -7.7772842e-07 -1.5206009e-06 -5.996555e-06 5.1839707e-06 -125.4994 0 65172 -125.4994 -125.4994 1.6223014e-07 -3.9104524e-06 3.3918457e-06 1.0052971e-06 -125.4994 0 Loop time of 3.10094 on 1 procs for 1060 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.483560127 -125.499397487 -125.499397487 Force two-norm initial, final = 1.85081 1.30665e-08 Force max component initial, final = 1.80087 9.65542e-09 Final line search alpha, max atom move = 1 9.65542e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5143 | 2.5143 | 2.5143 | 0.0 | 81.08 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 7.45 Comm | 0.075629 | 0.075629 | 0.075629 | 0.0 | 2.44 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.04 Other | | 0.2784 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 133 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 : 65172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65172 -125.38424 -125.38424 234.56967 13.876166 -15.018536 704.85138 -125.38424 0 65200 -125.39765 -125.39765 0.47934771 19.7964 -1.811297 -16.54706 -125.39765 0 65300 -125.39879 -125.39879 -11.921731 -13.443551 -10.215546 -12.106096 -125.39879 0 65400 -125.39883 -125.39883 0.10643492 0.29350123 0.32907517 -0.30327163 -125.39883 0 65500 -125.39883 -125.39883 -0.16353683 0.65778251 -0.59653846 -0.55185453 -125.39883 0 65600 -125.39883 -125.39883 0.025387367 0.032951264 0.091759953 -0.048549116 -125.39883 0 65700 -125.39883 -125.39883 0.0038683531 0.032841181 0.0064723392 -0.027708461 -125.39883 0 65800 -125.39883 -125.39883 0.014368869 0.029307722 0.0096160173 0.0041828691 -125.39883 0 65900 -125.39883 -125.39883 0.0072615101 0.009002007 0.008584985 0.0041975384 -125.39883 0 66000 -125.39883 -125.39883 6.1052324e-05 -0.00049785881 0.00071549178 -3.4476003e-05 -125.39883 0 66100 -125.39883 -125.39883 -1.4755371e-06 3.4726692e-06 -8.4893053e-06 5.9002466e-07 -125.39883 0 66200 -125.39883 -125.39883 -7.1397723e-07 1.1600447e-05 -7.849918e-06 -5.8924607e-06 -125.39883 0 66300 -125.39883 -125.39883 4.4006053e-08 1.524477e-07 1.3350464e-07 -1.5393418e-07 -125.39883 0 66400 -125.39883 -125.39883 -2.1491546e-09 -2.7864865e-09 -3.3156118e-09 -3.4536533e-10 -125.39883 0 66461 -125.39883 -125.39883 -1.2424794e-09 -1.1083302e-09 1.9242907e-09 -4.5433987e-09 -125.39883 0 Loop time of 3.66207 on 1 procs for 1289 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.384241895 -125.398831146 -125.398831146 Force two-norm initial, final = 1.7832 1.39755e-11 Force max component initial, final = 1.74017 1.12163e-11 Final line search alpha, max atom move = 1 1.12163e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7568 | 2.7568 | 2.7568 | 0.0 | 75.28 Neigh | 0.28059 | 0.28059 | 0.28059 | 0.0 | 7.66 Comm | 0.14113 | 0.14113 | 0.14113 | 0.0 | 3.85 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.04 Other | | 0.4818 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66461 -125.29537 -125.29537 215.95882 -1.4603569 -6.895343 656.23216 -125.29537 0 66500 -125.30707 -125.30707 7.017706 13.01591 1.1180275 6.9191801 -125.30707 0 66600 -125.30784 -125.30784 -9.2009834 -8.7131057 -19.627824 0.7379796 -125.30784 0 66700 -125.30785 -125.30785 0.066687218 0.29502013 0.09174676 -0.18670524 -125.30785 0 66800 -125.30785 -125.30785 -0.26873917 -0.07144373 -0.69139986 -0.043373907 -125.30785 0 66900 -125.30785 -125.30785 -0.043446493 -0.036076756 -0.12482089 0.030558163 -125.30785 0 67000 -125.30785 -125.30785 0.017106239 -0.0048864856 0.078664296 -0.022459094 -125.30785 0 67100 -125.30785 -125.30785 -0.0021751416 0.0061587126 -0.0086543915 -0.0040297458 -125.30785 0 67200 -125.30785 -125.30785 -0.0088731541 0.037766926 -0.007425514 -0.056960874 -125.30785 0 67300 -125.30785 -125.30785 -0.0033291134 0.0015879315 0.0061500955 -0.017725367 -125.30785 0 67400 -125.30785 -125.30785 -0.00062944835 -0.0010014103 -0.00043229278 -0.00045464193 -125.30785 0 67500 -125.30785 -125.30785 -4.2525669e-06 -5.7978442e-06 -1.6154597e-05 9.1947403e-06 -125.30785 0 67600 -125.30785 -125.30785 -2.5998836e-10 -6.7787186e-10 4.719897e-10 -5.7408291e-10 -125.30785 0 67700 -125.30785 -125.30785 6.5579164e-10 8.8599288e-10 4.7429311e-10 6.0708893e-10 -125.30785 0 67748 -125.30785 -125.30785 1.4468999e-09 2.1746581e-09 -2.0727271e-10 2.3733143e-09 -125.30785 0 Loop time of 3.48466 on 1 procs for 1287 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.295370173 -125.307850823 -125.307850823 Force two-norm initial, final = 1.65915 8.61539e-12 Force max component initial, final = 1.62116 5.86284e-12 Final line search alpha, max atom move = 1 5.86284e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6537 | 2.6537 | 2.6537 | 0.0 | 76.15 Neigh | 0.35205 | 0.35205 | 0.35205 | 0.0 | 10.10 Comm | 0.12569 | 0.12569 | 0.12569 | 0.0 | 3.61 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0081813 | 0.0081813 | 0.0081813 | 0.0 | 0.23 Other | | 0.3447 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67748 -125.21796 -125.21796 192.38587 -12.92599 -2.43526 592.51885 -125.21796 0 67800 -125.22758 -125.22758 1.0400304 3.3077128 -1.5901453 1.4025237 -125.22758 0 67900 -125.22799 -125.22799 -1.4608225 -5.3693617 -0.53444993 1.5213443 -125.22799 0 68000 -125.22801 -125.22801 0.28335636 0.57278426 0.18486587 0.092418956 -125.22801 0 68100 -125.22802 -125.22802 0.42684629 1.7692503 0.67047347 -1.1591849 -125.22802 0 68200 -125.22802 -125.22802 0.0013323811 0.018077085 -0.01300775 -0.0010721915 -125.22802 0 68300 -125.22802 -125.22802 -4.0658567e-06 0.00024065566 8.9655703e-05 -0.00034250894 -125.22802 0 68400 -125.22802 -125.22802 4.8830631e-06 -3.4364696e-06 2.8913915e-05 -1.0828256e-05 -125.22802 0 68500 -125.22802 -125.22802 -1.4458707e-09 -4.6829878e-09 3.8912337e-09 -3.5458579e-09 -125.22802 0 68600 -125.22802 -125.22802 3.0706136e-09 2.4958944e-08 -5.0506837e-09 -1.069642e-08 -125.22802 0 68669 -125.22802 -125.22802 7.8174917e-11 9.1779357e-10 -6.9630391e-11 -6.1363843e-10 -125.22802 0 Loop time of 2.95775 on 1 procs for 921 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 = -125.217964596 -125.228015322 -125.228015322 Force two-norm initial, final = 1.49768 3.20518e-12 Force max component initial, final = 1.46464 2.27014e-12 Final line search alpha, max atom move = 1 2.27014e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2097 | 2.2097 | 2.2097 | 0.0 | 74.71 Neigh | 0.31629 | 0.31629 | 0.31629 | 0.0 | 10.69 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 3.44 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.04 Other | | 0.3287 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 147 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68669 -125.15199 -125.15199 164.1182 -20.310476 -0.3389277 513.00401 -125.15199 0 68700 -125.15894 -125.15894 -10.287311 -2.0031249 -16.388024 -12.470783 -125.15894 0 68800 -125.15953 -125.15953 2.8516851 3.9661931 1.4431324 3.1457299 -125.15953 0 68900 -125.15961 -125.15961 1.6623965 9.9372318 1.6662219 -6.6162642 -125.15961 0 69000 -125.15962 -125.15962 0.38573908 0.12365816 1.0306267 0.0029324362 -125.15962 0 69100 -125.15962 -125.15962 -0.034990237 -0.07088078 -0.0077525902 -0.026337341 -125.15962 0 69200 -125.15962 -125.15962 -0.010187258 -0.0050783445 -0.0091464208 -0.016337008 -125.15962 0 69300 -125.15962 -125.15962 -0.0002716645 -0.00022721377 -0.00048721918 -0.00010056054 -125.15962 0 69400 -125.15962 -125.15962 -0.00011904601 -0.00012514877 -0.00011935118 -0.00011263806 -125.15962 0 69500 -125.15962 -125.15962 -2.7417801e-09 8.073628e-09 -1.4979033e-08 -1.3199356e-09 -125.15962 0 69526 -125.15962 -125.15962 4.8507052e-09 -2.3362167e-09 2.3861291e-08 -6.9729581e-09 -125.15962 0 Loop time of 2.83973 on 1 procs for 857 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 = -125.151990558 -125.1596169 -125.1596169 Force two-norm initial, final = 1.29754 6.20049e-11 Force max component initial, final = 1.2688 5.90419e-11 Final line search alpha, max atom move = 1 5.90419e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.227 | 2.227 | 2.227 | 0.0 | 78.42 Neigh | 0.3149 | 0.3149 | 0.3149 | 0.0 | 11.09 Comm | 0.067584 | 0.067584 | 0.067584 | 0.0 | 2.38 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.04 Other | | 0.2288 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69526 -125.09675 -125.09675 136.3707 -24.753714 0.92456368 432.94125 -125.09675 0 69600 -125.10215 -125.10215 -1.3733363 -0.76900662 -1.0574353 -2.293567 -125.10215 0 69700 -125.10225 -125.10225 -0.65140427 -1.1096982 -1.0187937 0.17427911 -125.10225 0 69800 -125.10226 -125.10226 0.013263077 -0.23234728 -1.0436382 1.3157747 -125.10226 0 69900 -125.10226 -125.10226 0.020381044 -0.078965396 -0.05788714 0.19799567 -125.10226 0 70000 -125.10226 -125.10226 0.014927951 0.0038996969 0.021033611 0.019850544 -125.10226 0 70100 -125.10226 -125.10226 -0.0079130469 -0.0040622738 -0.012089941 -0.0075869254 -125.10226 0 70200 -125.10226 -125.10226 0.0020155699 -0.0037278844 0.006899382 0.0028752119 -125.10226 0 70300 -125.10226 -125.10226 -0.0053651514 -0.0057283031 -0.0053570978 -0.0050100532 -125.10226 0 70400 -125.10226 -125.10226 -9.561511e-05 -9.0397308e-05 -8.5688054e-05 -0.00011075997 -125.10226 0 70444 -125.10226 -125.10226 -2.899027e-07 -1.5794968e-07 -9.5918675e-07 2.4742833e-07 -125.10226 0 Loop time of 3.32238 on 1 procs for 918 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.096752301 -125.10225705 -125.10225705 Force two-norm initial, final = 1.09605 1.05876e-08 Force max component initial, final = 1.07132 2.37443e-09 Final line search alpha, max atom move = 1 2.37443e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5181 | 2.5181 | 2.5181 | 0.0 | 75.79 Neigh | 0.33487 | 0.33487 | 0.33487 | 0.0 | 10.08 Comm | 0.18405 | 0.18405 | 0.18405 | 0.0 | 5.54 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.04 Other | | 0.2839 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70444 -125.05165 -125.05165 109.78293 -26.191323 0.42388592 355.11623 -125.05165 0 70500 -125.05527 -125.05527 -1.7242284 -2.1624196 -1.9720843 -1.0381811 -125.05527 0 70600 -125.0554 -125.0554 -0.88947349 -1.2608281 -1.0443603 -0.36323198 -125.0554 0 70700 -125.0554 -125.0554 -0.12284121 -0.29970189 -0.15149285 0.082671108 -125.0554 0 70800 -125.0554 -125.0554 0.0083165609 0.1375936 -0.13060285 0.017958934 -125.0554 0 70900 -125.0554 -125.0554 8.0936228e-06 4.0263188e-05 -1.3369437e-05 -2.6128829e-06 -125.0554 0 71000 -125.0554 -125.0554 1.1259985e-06 1.3249218e-05 -2.766231e-06 -7.1049911e-06 -125.0554 0 71100 -125.0554 -125.0554 3.7192086e-08 4.7869102e-07 -2.6256193e-07 -1.0455283e-07 -125.0554 0 71113 -125.0554 -125.0554 -9.4424244e-08 -5.3707394e-09 -6.602264e-09 -2.7129973e-07 -125.0554 0 Loop time of 2.50596 on 1 procs for 669 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.051651238 -125.055402453 -125.055402453 Force two-norm initial, final = 0.899996 6.91978e-10 Force max component initial, final = 0.879121 6.71627e-10 Final line search alpha, max atom move = 1 6.71627e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.831 | 1.831 | 1.831 | 0.0 | 73.07 Neigh | 0.25699 | 0.25699 | 0.25699 | 0.0 | 10.26 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 5.41 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.04 Other | | 0.2812 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 71113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71113 -125.01614 -125.01614 86.19566 -23.109641 1.290457 280.40616 -125.01614 0 71200 -125.01849 -125.01849 4.8064689 13.455377 4.304822 -3.340792 -125.01849 0 71300 -125.01852 -125.01852 -0.15819274 -0.38450209 0.28995311 -0.38002924 -125.01852 0 71400 -125.01852 -125.01852 0.017122524 0.021296388 0.0084145639 0.02165662 -125.01852 0 71500 -125.01852 -125.01852 0.00012352579 0.00051144146 -0.001311493 0.0011706289 -125.01852 0 71600 -125.01852 -125.01852 2.4430527e-06 6.0652787e-06 8.4810555e-06 -7.2171761e-06 -125.01852 0 71700 -125.01852 -125.01852 1.7593429e-06 5.9398384e-07 6.8547952e-07 3.9985654e-06 -125.01852 0 71800 -125.01852 -125.01852 8.9681178e-08 1.8314423e-07 1.3461169e-07 -4.8712388e-08 -125.01852 0 71900 -125.01852 -125.01852 8.4249743e-10 -1.1092368e-09 3.1050656e-09 5.3166351e-10 -125.01852 0 71968 -125.01852 -125.01852 -3.2722375e-10 -3.5976464e-10 -3.6733986e-10 -2.5456676e-10 -125.01852 0 Loop time of 2.84653 on 1 procs for 855 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.016144863 -125.018515854 -125.018515854 Force two-norm initial, final = 0.711132 2.28809e-12 Force max component initial, final = 0.69442 9.09945e-13 Final line search alpha, max atom move = 1 9.09945e-13 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.259 | 2.259 | 2.259 | 0.0 | 79.36 Neigh | 0.1816 | 0.1816 | 0.1816 | 0.0 | 6.38 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 4.49 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.04 Other | | 0.2768 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 71968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71968 -124.98968 -124.98968 64.40952 -16.895969 1.0454506 209.07908 -124.98968 0 72000 -124.99091 -124.99091 -13.653101 -19.676315 -5.6015842 -15.681404 -124.99091 0 72100 -124.991 -124.991 -0.76313332 -0.56206266 -0.70131705 -1.0260202 -124.991 0 72200 -124.99101 -124.99101 -0.019001415 0.0038237216 0.039542443 -0.10037041 -124.99101 0 72300 -124.99101 -124.99101 0.061401868 0.12249978 -0.1602873 0.22199313 -124.99101 0 72400 -124.99101 -124.99101 0.0001953416 0.0042863316 0.0017608773 -0.0054611841 -124.99101 0 72500 -124.99101 -124.99101 0.0001377428 -0.00028223496 1.3593349e-05 0.00068187001 -124.99101 0 72600 -124.99101 -124.99101 2.8097943e-08 -2.3635283e-07 -5.4291212e-09 3.2607578e-07 -124.99101 0 72644 -124.99101 -124.99101 1.5547606e-07 2.6672621e-07 -1.3136298e-07 3.3106493e-07 -124.99101 0 Loop time of 2.40762 on 1 procs for 676 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 = -124.989679391 -124.991014218 -124.991014218 Force two-norm initial, final = 0.530147 1.2934e-09 Force max component initial, final = 0.51793 8.20118e-10 Final line search alpha, max atom move = 1 8.20118e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8692 | 1.8692 | 1.8692 | 0.0 | 77.64 Neigh | 0.22018 | 0.22018 | 0.22018 | 0.0 | 9.15 Comm | 0.0739 | 0.0739 | 0.0739 | 0.0 | 3.07 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.04 Other | | 0.2432 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72644 -124.97192 -124.97192 41.297295 -13.648685 1.1604715 136.3801 -124.97192 0 72700 -124.9725 -124.9725 1.5105156 0.85064605 1.1805398 2.500361 -124.9725 0 72800 -124.97252 -124.97252 0.63705434 0.41888823 1.0379761 0.45429865 -124.97252 0 72900 -124.97252 -124.97252 -0.098960659 0.25171198 -0.33300816 -0.2155858 -124.97252 0 73000 -124.97252 -124.97252 0.82684181 0.62865562 0.75590429 1.0959655 -124.97252 0 73100 -124.97252 -124.97252 0.018979014 0.053185907 0.097810573 -0.094059437 -124.97252 0 73200 -124.97252 -124.97252 0.012947176 0.027135464 0.011066956 0.00063910926 -124.97252 0 73300 -124.97252 -124.97252 -0.0051788764 -0.056830098 0.060548232 -0.019254763 -124.97252 0 73400 -124.97252 -124.97252 0.0017377576 0.0034650082 0.0031935159 -0.0014452511 -124.97252 0 73500 -124.97252 -124.97252 0.00014319149 -2.9086714e-05 0.00028353246 0.00017512872 -124.97252 0 73600 -124.97252 -124.97252 4.3806308e-07 -4.6031127e-07 1.3990366e-06 3.7546393e-07 -124.97252 0 73700 -124.97252 -124.97252 4.4294019e-08 4.7074159e-08 4.187329e-08 4.3934608e-08 -124.97252 0 73800 -124.97252 -124.97252 -1.8085242e-09 -1.5473872e-09 -2.3346505e-09 -1.5435348e-09 -124.97252 0 73811 -124.97252 -124.97252 4.7086829e-09 -2.9625279e-10 6.8224949e-09 7.5998068e-09 -124.97252 0 Loop time of 4.01604 on 1 procs for 1167 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 = -124.971924705 -124.972521643 -124.972521643 Force two-norm initial, final = 0.346723 2.57346e-11 Force max component initial, final = 0.337916 1.88305e-11 Final line search alpha, max atom move = 1 1.88305e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.323 | 3.323 | 3.323 | 0.0 | 82.74 Neigh | 0.2278 | 0.2278 | 0.2278 | 0.0 | 5.67 Comm | 0.07517 | 0.07517 | 0.07517 | 0.0 | 1.87 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.04 Other | | 0.3881 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 73811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73811 -124.9626 -124.9626 22.051774 -7.0935644 0.48516502 72.76372 -124.9626 0 73900 -124.96277 -124.96277 0.98350366 2.061539 2.2149429 -1.3259709 -124.96277 0 74000 -124.96277 -124.96277 -0.059364196 0.057274312 -0.13867477 -0.096692128 -124.96277 0 74100 -124.96277 -124.96277 -0.057283997 -0.074393076 -0.14960585 0.052146931 -124.96277 0 74200 -124.96277 -124.96277 -0.0038179568 0.053242684 -0.05395338 -0.010743174 -124.96277 0 74207 -124.96277 -124.96277 0.0061232281 0.00047303071 0.0039520992 0.013944554 -124.96277 0 Loop time of 1.21195 on 1 procs for 396 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 = -124.962602066 -124.962770941 -124.962770941 Force two-norm initial, final = 0.184834 6.18632e-05 Force max component initial, final = 0.180317 3.45563e-05 Final line search alpha, max atom move = 1 3.45563e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96519 | 0.96519 | 0.96519 | 0.0 | 79.64 Neigh | 0.082515 | 0.082515 | 0.082515 | 0.0 | 6.81 Comm | 0.054981 | 0.054981 | 0.054981 | 0.0 | 4.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.1086 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 74207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74207 -124.96157 -124.96157 2.7644935 1.7367437 -2.5047213 9.0614581 -124.96157 0 74300 -124.96157 -124.96157 0.01179051 0.16579651 0.0076109205 -0.1380359 -124.96157 0 74400 -124.96157 -124.96157 0.074328249 -0.037965419 0.15523876 0.10571141 -124.96157 0 74500 -124.96157 -124.96157 -0.075637951 -0.19885123 -0.00028584444 -0.027776777 -124.96157 0 74600 -124.96157 -124.96157 0.0065726627 -0.054115544 -0.075238674 0.14907221 -124.96157 0 74700 -124.96157 -124.96157 -0.00083233577 -8.9125726e-05 -0.00059722167 -0.0018106599 -124.96157 0 74800 -124.96157 -124.96157 -9.6757707e-05 -3.0296992e-05 -0.00015067962 -0.00010929651 -124.96157 0 74900 -124.96157 -124.96157 -2.1285002e-08 -1.0786598e-07 1.2831466e-07 -8.4303689e-08 -124.96157 0 75000 -124.96157 -124.96157 -6.1756409e-09 -3.5519378e-08 2.2370492e-08 -5.3780368e-09 -124.96157 0 75084 -124.96157 -124.96157 -1.6178305e-09 -2.125618e-09 -1.2223045e-09 -1.5055691e-09 -124.96157 0 Loop time of 2.69692 on 1 procs for 877 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.961567796 -124.961570465 -124.961570465 Force two-norm initial, final = 0.0241182 8.30355e-12 Force max component initial, final = 0.0224571 5.26798e-12 Final line search alpha, max atom move = 1 5.26798e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.26 | 2.26 | 2.26 | 0.0 | 83.80 Neigh | 0.0052481 | 0.0052481 | 0.0052481 | 0.0 | 0.19 Comm | 0.092246 | 0.092246 | 0.092246 | 0.0 | 3.42 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.05 Other | | 0.3379 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 75084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75084 -124.96874 -124.96874 -16.357982 4.6450051 -0.25919931 -53.459751 -124.96874 0 75100 -124.96882 -124.96882 -2.5221182 -2.4827298 -4.6964108 -0.38721399 -124.96882 0 75200 -124.96884 -124.96884 0.22129687 0.40489091 0.70899275 -0.44999306 -124.96884 0 75300 -124.96884 -124.96884 -0.017589504 0.0037909705 0.27205354 -0.32861302 -124.96884 0 75400 -124.96884 -124.96884 -0.027043196 -0.024094476 -0.052563004 -0.0044721062 -124.96884 0 75500 -124.96884 -124.96884 -0.0065865924 -0.0031745614 -0.024882781 0.0082975656 -124.96884 0 75600 -124.96884 -124.96884 -0.0047566124 -0.0052912556 -0.01766213 0.0086835487 -124.96884 0 75700 -124.96884 -124.96884 -0.00074331728 -0.00024441843 0.0012397689 -0.0032253023 -124.96884 0 75800 -124.96884 -124.96884 5.1356581e-07 3.1347873e-05 -3.1203423e-05 1.3962479e-06 -124.96884 0 75900 -124.96884 -124.96884 -4.8525277e-09 -4.5738444e-09 -9.276722e-09 -7.0701666e-10 -124.96884 0 76000 -124.96884 -124.96884 -1.9461306e-08 -1.0589014e-08 -3.7166884e-08 -1.062802e-08 -124.96884 0 76074 -124.96884 -124.96884 9.4687064e-10 2.9145953e-09 2.6012841e-09 -2.6752676e-09 -124.96884 0 Loop time of 3.40509 on 1 procs for 990 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.968744133 -124.968837661 -124.968837661 Force two-norm initial, final = 0.135628 1.82882e-11 Force max component initial, final = 0.132491 7.22289e-12 Final line search alpha, max atom move = 1 7.22289e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6875 | 2.6875 | 2.6875 | 0.0 | 78.93 Neigh | 0.19699 | 0.19699 | 0.19699 | 0.0 | 5.79 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 4.13 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.04 Other | | 0.3782 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 76074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76074 -124.9843 -124.9843 -35.598439 8.6926165 -1.962263 -113.52567 -124.9843 0 76100 -124.98469 -124.98469 6.9805049 5.5207426 -13.038588 28.45936 -124.98469 0 76200 -124.98474 -124.98474 -4.4399765 -4.1965062 -6.8941903 -2.229233 -124.98474 0 76300 -124.98474 -124.98474 0.22125914 0.84119519 0.43819824 -0.61561603 -124.98474 0 76400 -124.98474 -124.98474 0.068599986 -0.12230582 0.23704986 0.091055927 -124.98474 0 76500 -124.98474 -124.98474 0.028844431 0.0079736276 0.030479876 0.048079789 -124.98474 0 76600 -124.98474 -124.98474 -0.04255899 0.024012874 -0.12944828 -0.022241561 -124.98474 0 76700 -124.98474 -124.98474 -0.0029046382 0.0048418351 -0.001894953 -0.011660797 -124.98474 0 76800 -124.98474 -124.98474 -0.00091274043 -0.00087574472 -0.00084551324 -0.0010169633 -124.98474 0 76900 -124.98474 -124.98474 -1.0550985e-07 5.5423706e-07 -6.0522208e-07 -2.6554455e-07 -124.98474 0 77000 -124.98474 -124.98474 -2.154265e-09 -7.7364037e-09 -9.658757e-09 1.0932366e-08 -124.98474 0 77100 -124.98474 -124.98474 -3.9172376e-09 -2.8583118e-08 2.7201394e-08 -1.0369989e-08 -124.98474 0 77163 -124.98474 -124.98474 1.4265385e-09 1.8278487e-09 4.0430106e-09 -1.5912439e-09 -124.98474 0 Loop time of 3.03144 on 1 procs for 1089 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 = -124.984302266 -124.984738863 -124.984738863 Force two-norm initial, final = 0.287938 1.18667e-11 Force max component initial, final = 0.281338 1.00182e-11 Final line search alpha, max atom move = 1 1.00182e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3899 | 2.3899 | 2.3899 | 0.0 | 78.84 Neigh | 0.20911 | 0.20911 | 0.20911 | 0.0 | 6.90 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 3.88 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.05 Other | | 0.3132 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 77163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77163 -125.00856 -125.00856 -53.526675 14.873917 -1.909621 -173.54432 -125.00856 0 77200 -125.0095 -125.0095 -3.2211409 2.4899184 -6.6165193 -5.5368217 -125.0095 0 77300 -125.0096 -125.0096 -0.27949483 -0.39800395 -0.24232985 -0.19815069 -125.0096 0 77400 -125.0096 -125.0096 -0.30043675 0.091864198 -0.36994129 -0.62323316 -125.0096 0 77500 -125.0096 -125.0096 0.31847696 0.45916101 0.30977383 0.18649604 -125.0096 0 77600 -125.0096 -125.0096 0.066030708 0.02261082 0.085404106 0.090077199 -125.0096 0 77700 -125.0096 -125.0096 0.00011076231 0.001448347 -0.00054366311 -0.000572397 -125.0096 0 77800 -125.0096 -125.0096 0.00036070363 6.7513299e-05 0.00073241159 0.00028218601 -125.0096 0 77900 -125.0096 -125.0096 -2.3894783e-05 -6.2749643e-05 2.4597378e-05 -3.3532083e-05 -125.0096 0 78000 -125.0096 -125.0096 -1.3273693e-08 -3.3064203e-08 1.0083591e-08 -1.6840467e-08 -125.0096 0 78066 -125.0096 -125.0096 3.9207959e-09 -7.1735852e-09 1.4896428e-08 4.0395447e-09 -125.0096 0 Loop time of 2.32707 on 1 procs for 903 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 = -125.008561437 -125.00959624 -125.00959624 Force two-norm initial, final = 0.440367 4.24117e-11 Force max component initial, final = 0.430019 3.69047e-11 Final line search alpha, max atom move = 1 3.69047e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7973 | 1.7973 | 1.7973 | 0.0 | 77.23 Neigh | 0.22681 | 0.22681 | 0.22681 | 0.0 | 9.75 Comm | 0.068038 | 0.068038 | 0.068038 | 0.0 | 2.92 Output | 0.016434 | 0.016434 | 0.016434 | 0.0 | 0.71 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.06 Other | | 0.2172 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 78066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78066 -125.04181 -125.04181 -72.649331 17.580326 -1.3665843 -234.16174 -125.04181 0 78100 -125.0435 -125.0435 -4.907293 -1.784272 -22.658385 9.7207779 -125.0435 0 78200 -125.04371 -125.04371 0.35877998 -0.2504087 -0.53154448 1.8582931 -125.04371 0 78300 -125.04372 -125.04372 0.070803192 0.23276455 0.17451481 -0.19486979 -125.04372 0 78400 -125.04372 -125.04372 0.0010050116 -0.072181372 0.03678088 0.038415528 -125.04372 0 78500 -125.04372 -125.04372 -0.0021560459 -0.015918708 -0.0025018242 0.011952394 -125.04372 0 78600 -125.04372 -125.04372 -0.0081433129 0.014463795 -0.01778454 -0.021109193 -125.04372 0 78700 -125.04372 -125.04372 0.022899475 0.011677081 0.039881201 0.017140142 -125.04372 0 78800 -125.04372 -125.04372 -0.00017592584 0.0010068014 -0.0038849693 0.0023503903 -125.04372 0 78900 -125.04372 -125.04372 -9.6524695e-05 -0.00023379988 3.3428607e-05 -8.9202811e-05 -125.04372 0 79000 -125.04372 -125.04372 -7.004395e-06 -8.8719094e-06 3.1037599e-06 -1.5245035e-05 -125.04372 0 79100 -125.04372 -125.04372 1.3237315e-07 3.2539746e-07 -8.7835692e-08 1.5955768e-07 -125.04372 0 79176 -125.04372 -125.04372 -3.7095086e-09 -4.6535451e-09 -3.3886089e-09 -3.0863718e-09 -125.04372 0 Loop time of 3.81718 on 1 procs for 1110 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 = -125.04181343 -125.043717193 -125.043717193 Force two-norm initial, final = 0.593508 2.54328e-11 Force max component initial, final = 0.580104 1.15251e-11 Final line search alpha, max atom move = 1 1.15251e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9305 | 2.9305 | 2.9305 | 0.0 | 76.77 Neigh | 0.35485 | 0.35485 | 0.35485 | 0.0 | 9.30 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 3.30 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.05 Other | | 0.4038 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 136 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 : 79176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79176 -125.08454 -125.08454 -90.272831 21.221723 0.14512418 -292.18534 -125.08454 0 79200 -125.08714 -125.08714 22.283624 27.121979 35.382242 4.3466522 -125.08714 0 79300 -125.08753 -125.08753 3.8337302 8.0346809 -4.1012314 7.5677411 -125.08753 0 79400 -125.08757 -125.08757 0.29938526 -0.0028987589 0.12414216 0.77691238 -125.08757 0 79500 -125.08757 -125.08757 0.4908543 0.022557327 0.46684965 0.98315592 -125.08757 0 79600 -125.08757 -125.08757 -0.042891344 -0.13847482 0.25414508 -0.24434428 -125.08757 0 79700 -125.08757 -125.08757 0.00051743856 -0.020019951 0.042263791 -0.020691524 -125.08757 0 79800 -125.08757 -125.08757 -0.015107152 0.0086547565 -0.025084718 -0.028891494 -125.08757 0 79900 -125.08757 -125.08757 -0.00092387604 0.0051675478 0.0077842727 -0.015723449 -125.08757 0 80000 -125.08757 -125.08757 1.6902748e-05 -6.2843801e-05 0.00014289789 -2.9345847e-05 -125.08757 0 80083 -125.08757 -125.08757 -1.0830963e-07 3.077602e-06 -2.3253072e-07 -3.1700002e-06 -125.08757 0 Loop time of 2.94586 on 1 procs for 907 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 = -125.084536918 -125.087571245 -125.087571245 Force two-norm initial, final = 0.740471 1.10278e-08 Force max component initial, final = 0.723652 7.85108e-09 Final line search alpha, max atom move = 1 7.85108e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.384 | 2.384 | 2.384 | 0.0 | 80.93 Neigh | 0.28838 | 0.28838 | 0.28838 | 0.0 | 9.79 Comm | 0.090719 | 0.090719 | 0.090719 | 0.0 | 3.08 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.1813 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80083 -125.13733 -125.13733 -110.16532 21.277326 -1.6189095 -350.15438 -125.13733 0 80100 -125.14119 -125.14119 -40.289901 -50.767862 31.375809 -101.47765 -125.14119 0 80200 -125.14175 -125.14175 -3.3152622 -8.1143235 4.4502186 -6.2816817 -125.14175 0 80300 -125.14178 -125.14178 -0.18031158 0.88246113 -0.75633098 -0.66706489 -125.14178 0 80400 -125.14179 -125.14179 0.28079943 0.36669405 0.19809576 0.27760846 -125.14179 0 80500 -125.14179 -125.14179 -0.031983527 -0.055179174 -0.026856992 -0.013914413 -125.14179 0 80600 -125.14179 -125.14179 -0.025885333 -0.16113952 0.072856516 0.010627006 -125.14179 0 80700 -125.14179 -125.14179 0.045378971 0.093328438 0.045275485 -0.0024670101 -125.14179 0 80800 -125.14179 -125.14179 -0.03271678 -0.030467724 -0.00064905558 -0.067033561 -125.14179 0 80862 -125.14179 -125.14179 -6.6023251e-07 2.4470808e-05 0.00013982745 -0.00016627896 -125.14179 0 Loop time of 2.6384 on 1 procs for 779 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 = -125.137327074 -125.141785693 -125.141785693 Force two-norm initial, final = 0.886703 9.68266e-07 Force max component initial, final = 0.866929 4.1168e-07 Final line search alpha, max atom move = 1 4.1168e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9159 | 1.9159 | 1.9159 | 0.0 | 72.62 Neigh | 0.33523 | 0.33523 | 0.33523 | 0.0 | 12.71 Comm | 0.08933 | 0.08933 | 0.08933 | 0.0 | 3.39 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.04 Other | | 0.2967 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80862 -125.20077 -125.20077 -128.92029 19.445446 0.21147748 -406.41779 -125.20077 0 80900 -125.20637 -125.20637 10.435169 41.829131 -8.867309 -1.6563144 -125.20637 0 81000 -125.20687 -125.20687 -3.9010054 -1.8099412 -7.9957385 -1.8973365 -125.20687 0 81100 -125.20691 -125.20691 -1.0025463 -0.5998834 -1.6880337 -0.71972188 -125.20691 0 81200 -125.20691 -125.20691 -0.59712214 0.18680167 -0.65968301 -1.3184851 -125.20691 0 81300 -125.20691 -125.20691 0.024525993 0.10863999 0.033811287 -0.0688733 -125.20691 0 81400 -125.20691 -125.20691 0.012240255 0.0068052845 0.015055261 0.01486022 -125.20691 0 81500 -125.20691 -125.20691 0.0031158618 -0.0044110656 0.0090050313 0.0047536196 -125.20691 0 81600 -125.20691 -125.20691 0.00036937676 -0.0013434193 0.00090613856 0.0015454111 -125.20691 0 81700 -125.20691 -125.20691 0.00013650056 -0.0016632915 0.0021857568 -0.00011296361 -125.20691 0 81800 -125.20691 -125.20691 4.5128109e-07 1.3096974e-06 -2.2961956e-07 2.7376547e-07 -125.20691 0 81900 -125.20691 -125.20691 2.1597382e-07 1.7733487e-06 1.2241589e-06 -2.3495861e-06 -125.20691 0 81938 -125.20691 -125.20691 -1.5951646e-07 -4.5592292e-08 -1.4286864e-07 -2.9008845e-07 -125.20691 0 Loop time of 3.70947 on 1 procs for 1076 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 = -125.200769615 -125.206911333 -125.206911333 Force two-norm initial, final = 1.02847 9.70613e-10 Force max component initial, final = 1.00581 7.17922e-10 Final line search alpha, max atom move = 1 7.17922e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8785 | 2.8785 | 2.8785 | 0.0 | 77.60 Neigh | 0.35661 | 0.35661 | 0.35661 | 0.0 | 9.61 Comm | 0.097139 | 0.097139 | 0.097139 | 0.0 | 2.62 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0055211 | 0.0055211 | 0.0055211 | 0.0 | 0.15 Other | | 0.3714 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 154 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 : 81938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81938 -125.27524 -125.27524 -148.58529 13.443063 1.0648054 -460.26373 -125.27524 0 82000 -125.28309 -125.28309 -3.2375594 -2.2897226 19.528246 -26.951202 -125.28309 0 82100 -125.28332 -125.28332 -0.12748651 0.0721451 -0.13090592 -0.3236987 -125.28332 0 82200 -125.28332 -125.28332 -0.034985183 -0.28483751 0.88713459 -0.70725262 -125.28332 0 82300 -125.28332 -125.28332 -0.021589832 -0.085897166 0.032404988 -0.011277318 -125.28332 0 82400 -125.28332 -125.28332 -0.034861706 -0.038306621 -0.016228577 -0.05004992 -125.28332 0 82500 -125.28332 -125.28332 -1.4713628e-05 0.00044963729 -0.00071062641 0.00021684823 -125.28332 0 82600 -125.28332 -125.28332 -5.1865918e-05 -0.00012670387 -2.5964165e-06 -2.6297469e-05 -125.28332 0 82700 -125.28332 -125.28332 -1.4532582e-06 -2.4829907e-06 -2.6307368e-06 7.5395281e-07 -125.28332 0 82800 -125.28332 -125.28332 -1.4538346e-06 -1.8009745e-06 -1.2625268e-06 -1.2980027e-06 -125.28332 0 82817 -125.28332 -125.28332 -2.2274314e-06 -2.5236252e-06 -2.1584868e-06 -2.0001821e-06 -125.28332 0 Loop time of 2.87171 on 1 procs for 879 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 = -125.275244367 -125.283321685 -125.283321685 Force two-norm initial, final = 1.16392 9.59483e-09 Force max component initial, final = 1.13853 6.23871e-09 Final line search alpha, max atom move = 1 6.23871e-09 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2266 | 2.2266 | 2.2266 | 0.0 | 77.54 Neigh | 0.25273 | 0.25273 | 0.25273 | 0.0 | 8.80 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 4.13 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.04 Other | | 0.2722 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 116 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 : 82817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82817 -125.3609 -125.3609 -166.48098 4.8655987 3.9829651 -508.29151 -125.3609 0 82900 -125.3708 -125.3708 -52.831402 -37.924615 -42.91332 -77.656272 -125.3708 0 83000 -125.37096 -125.37096 -1.15808 -1.4393624 -0.084664477 -1.9502132 -125.37096 0 83100 -125.37098 -125.37098 -1.0747568 -0.8298294 -1.9458441 -0.44859694 -125.37098 0 83200 -125.37098 -125.37098 0.042600898 0.032257569 0.422545 -0.32699987 -125.37098 0 83300 -125.37098 -125.37098 -0.00018552492 -0.0022047568 0.0013397695 0.00030841254 -125.37098 0 83400 -125.37098 -125.37098 3.3710711e-05 3.409307e-05 3.6221426e-05 3.0817636e-05 -125.37098 0 83500 -125.37098 -125.37098 -7.8255072e-09 1.0375782e-07 1.2289155e-07 -2.5012589e-07 -125.37098 0 83523 -125.37098 -125.37098 4.9194799e-09 5.1901593e-09 4.4347548e-09 5.1335255e-09 -125.37098 0 Loop time of 1.70622 on 1 procs for 706 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 = -125.360903728 -125.370981626 -125.370981626 Force two-norm initial, final = 1.28499 2.75869e-11 Force max component initial, final = 1.25665 1.28229e-11 Final line search alpha, max atom move = 1 1.28229e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 67.86 Neigh | 0.32141 | 0.32141 | 0.32141 | 0.0 | 18.84 Comm | 0.049464 | 0.049464 | 0.049464 | 0.0 | 2.90 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.05 Other | | 0.1764 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83523 -125.45687 -125.45687 -182.5732 -9.6560302 8.2411889 -546.30475 -125.45687 0 83600 -125.46851 -125.46851 0.54548528 -0.059387273 -3.1830211 4.8788642 -125.46851 0 83700 -125.46878 -125.46878 -0.73039709 0.80466165 -1.8761804 -1.1196725 -125.46878 0 83800 -125.46879 -125.46879 -0.25493677 0.70687079 -0.38307999 -1.0886011 -125.46879 0 83900 -125.46879 -125.46879 -0.061101519 0.049266674 -0.2198802 -0.012691037 -125.46879 0 84000 -125.46879 -125.46879 0.11886428 0.10177583 0.056555743 0.19826126 -125.46879 0 84100 -125.46879 -125.46879 0.00015113247 -0.0010371428 0.0014472333 4.3306957e-05 -125.46879 0 84200 -125.46879 -125.46879 -4.3018764e-05 2.0001638e-05 -6.2673062e-05 -8.638487e-05 -125.46879 0 84300 -125.46879 -125.46879 3.5691029e-07 2.1070014e-07 4.7473002e-07 3.8530071e-07 -125.46879 0 84400 -125.46879 -125.46879 -4.4339048e-11 -1.1938497e-09 4.8784619e-10 5.7298635e-10 -125.46879 0 84408 -125.46879 -125.46879 2.5384304e-09 2.1235031e-09 5.1377981e-09 3.5399009e-10 -125.46879 0 Loop time of 1.68366 on 1 procs for 885 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 = -125.456871256 -125.468788803 -125.468788803 Force two-norm initial, final = 1.38143 1.43222e-11 Force max component initial, final = 1.34983 1.26875e-11 Final line search alpha, max atom move = 1 1.26875e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.314 | 1.314 | 1.314 | 0.0 | 78.04 Neigh | 0.13933 | 0.13933 | 0.13933 | 0.0 | 8.28 Comm | 0.073499 | 0.073499 | 0.073499 | 0.0 | 4.37 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.06 Other | | 0.1556 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84408 -125.56072 -125.56072 -191.81051 -27.30604 17.333044 -565.45854 -125.56072 0 84500 -125.57354 -125.57354 -9.9482578 5.3383112 -39.020065 3.8369809 -125.57354 0 84600 -125.5738 -125.5738 -0.23082982 -0.29314824 -0.37407506 -0.025266165 -125.5738 0 84700 -125.57381 -125.57381 0.91434038 2.078887 0.13084874 0.53328539 -125.57381 0 84800 -125.57381 -125.57381 0.013622624 0.039229433 -0.044283958 0.045922398 -125.57381 0 84900 -125.57381 -125.57381 0.0096794358 0.0044044194 -0.0030476767 0.027681565 -125.57381 0 85000 -125.57381 -125.57381 -0.0037884401 -0.0043576217 -0.022093723 0.015086024 -125.57381 0 85100 -125.57381 -125.57381 0.00052900977 0.0010392768 0.00045191165 9.5840863e-05 -125.57381 0 85200 -125.57381 -125.57381 4.0303208e-06 1.4368299e-06 6.65858e-06 3.9955526e-06 -125.57381 0 85300 -125.57381 -125.57381 -1.9894763e-08 1.832338e-10 -3.7811162e-08 -2.2056361e-08 -125.57381 0 85319 -125.57381 -125.57381 1.7583965e-08 1.3461449e-08 1.1989966e-08 2.7300479e-08 -125.57381 0 Loop time of 2.34976 on 1 procs for 911 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 = -125.560716623 -125.573808206 -125.573808206 Force two-norm initial, final = 1.43199 8.3828e-11 Force max component initial, final = 1.39628 6.74179e-11 Final line search alpha, max atom move = 1 6.74179e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7928 | 1.7928 | 1.7928 | 0.0 | 76.30 Neigh | 0.25148 | 0.25148 | 0.25148 | 0.0 | 10.70 Comm | 0.090202 | 0.090202 | 0.090202 | 0.0 | 3.84 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.05 Other | | 0.214 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85319 -125.66739 -125.66739 -193.87427 -52.092849 28.888106 -558.41808 -125.66739 0 85400 -125.68005 -125.68005 3.8585335 -2.518584 9.4971051 4.5970793 -125.68005 0 85500 -125.68035 -125.68035 1.6585412 4.6698875 -1.9882549 2.2939911 -125.68035 0 85600 -125.68036 -125.68036 0.77630736 1.6942961 1.0042933 -0.36966733 -125.68036 0 85700 -125.68036 -125.68036 0.10627113 0.23086247 0.16922174 -0.081270827 -125.68036 0 85800 -125.68036 -125.68036 0.55065442 -0.026807557 0.88162033 0.79715048 -125.68036 0 85900 -125.68036 -125.68036 0.2583323 0.55238625 0.48033934 -0.25772869 -125.68036 0 86000 -125.68036 -125.68036 0.082172934 0.14976219 0.053992482 0.042764135 -125.68036 0 86100 -125.68037 -125.68037 -0.2485055 -0.44750277 -0.30205749 0.0040437458 -125.68037 0 86200 -125.68037 -125.68037 -0.0047138298 0.10969698 -0.023001531 -0.10083694 -125.68037 0 86300 -125.68037 -125.68037 -0.00012810741 -0.060785059 -0.037317088 0.097717825 -125.68037 0 86400 -125.68037 -125.68037 0.48126112 0.54016242 0.38566366 0.51795728 -125.68037 0 86500 -125.68037 -125.68037 0.011735315 -0.011813603 0.016867945 0.030151602 -125.68037 0 86600 -125.68037 -125.68037 0.02453055 -0.00098318868 0.043700596 0.030874244 -125.68037 0 86700 -125.68037 -125.68037 0.0039886711 -0.0014153386 0.01168959 0.0016917623 -125.68037 0 86800 -125.68037 -125.68037 -0.0086988099 -0.009808008 -0.0062116968 -0.010076725 -125.68037 0 86900 -125.68037 -125.68037 -4.9868318e-05 -0.00011974609 -0.00012742498 9.7566115e-05 -125.68037 0 87000 -125.68037 -125.68037 -0.00012299125 -0.0002719032 -0.00014787518 5.0804638e-05 -125.68037 0 87040 -125.68037 -125.68037 2.2275132e-06 -1.3830975e-05 -2.2736929e-05 4.3250444e-05 -125.68037 0 Loop time of 6.40393 on 1 procs for 1721 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.667385882 -125.680365365 -125.680365365 Force two-norm initial, final = 1.41971 2.8505e-07 Force max component initial, final = 1.37801 1.0674e-07 Final line search alpha, max atom move = 1 1.0674e-07 Iterations, force evaluations = 1721 3442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0098 | 5.0098 | 5.0098 | 0.0 | 78.23 Neigh | 0.43267 | 0.43267 | 0.43267 | 0.0 | 6.76 Comm | 0.2287 | 0.2287 | 0.2287 | 0.0 | 3.57 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Modify | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.03 Other | | 0.7301 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 Neighbor list builds = 200 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87040 -125.76829 -125.76829 -178.81375 -80.658851 50.26599 -506.04837 -125.76829 0 87100 -125.77851 -125.77851 -9.1098185 2.2523301 -7.4264492 -22.155336 -125.77851 0 87200 -125.77906 -125.77906 -5.3255667 -9.7934163 8.8482057 -15.03149 -125.77906 0 87300 -125.77915 -125.77915 2.5046679 -0.034419612 3.3957694 4.1526539 -125.77915 0 87400 -125.77916 -125.77916 -0.24612437 0.12281365 -0.68904249 -0.17214427 -125.77916 0 87500 -125.77916 -125.77916 0.52795784 0.67581629 1.1834374 -0.27538018 -125.77916 0 87600 -125.77916 -125.77916 -0.035233386 -0.048010039 -0.038509129 -0.01918099 -125.77916 0 87700 -125.77916 -125.77916 -0.0014752174 0.003487194 -0.010309255 0.0023964088 -125.77916 0 87782 -125.77916 -125.77916 -0.00019771834 -3.4775606e-05 -0.00045386253 -0.00010451689 -125.77916 0 Loop time of 3.04159 on 1 procs for 742 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.768288481 -125.77916407 -125.77916407 Force two-norm initial, final = 1.30146 4.3463e-06 Force max component initial, final = 1.24801 1.11863e-06 Final line search alpha, max atom move = 1 1.11863e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0868 | 2.0868 | 2.0868 | 0.0 | 68.61 Neigh | 0.52574 | 0.52574 | 0.52574 | 0.0 | 17.29 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 4.92 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.03 Other | | 0.2782 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 254 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87782 -125.8514 -125.8514 -147.45093 -111.24551 75.954665 -407.06195 -125.8514 0 87800 -125.85726 -125.85726 -14.664971 50.649822 33.926612 -128.57135 -125.85726 0 87900 -125.85827 -125.85827 -2.7736823 -6.6765788 -0.13477505 -1.5096929 -125.85827 0 88000 -125.85832 -125.85832 0.019339659 0.12023533 0.16713954 -0.2293559 -125.85832 0 88100 -125.85832 -125.85832 0.0086207361 0.01137532 -0.06837228 0.082859168 -125.85832 0 88200 -125.85832 -125.85832 -0.0017182907 -0.0050902887 -0.0028562247 0.0027916414 -125.85832 0 88300 -125.85832 -125.85832 2.2358551e-05 1.6141609e-05 8.9003957e-06 4.2033649e-05 -125.85832 0 88400 -125.85832 -125.85832 3.6775853e-07 1.2721616e-06 1.0153123e-06 -1.1841983e-06 -125.85832 0 88456 -125.85832 -125.85832 1.163969e-10 6.4758165e-09 3.1166839e-09 -9.2433098e-09 -125.85832 0 Loop time of 2.61192 on 1 procs for 674 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.851396709 -125.858322378 -125.858322378 Force two-norm initial, final = 1.0818 1.29053e-10 Force max component initial, final = 1.00335 2.73571e-11 Final line search alpha, max atom move = 1 2.73571e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9534 | 1.9534 | 1.9534 | 0.0 | 74.79 Neigh | 0.36055 | 0.36055 | 0.36055 | 0.0 | 13.80 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 4.20 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.03 Other | | 0.1873 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 145 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88456 -125.90444 -125.90444 -95.343797 -139.69374 106.52698 -252.86463 -125.90444 0 88500 -125.9069 -125.9069 1.7912246 4.6413297 0.88271016 -0.15036604 -125.9069 0 88600 -125.9071 -125.9071 -0.40188114 0.33103726 -1.0048328 -0.53184794 -125.9071 0 88700 -125.9071 -125.9071 -0.29429518 -0.86165963 -0.25036482 0.22913891 -125.9071 0 88800 -125.9071 -125.9071 -0.40304736 -0.50308217 -0.030483172 -0.67557673 -125.9071 0 88900 -125.9071 -125.9071 0.0026037412 0.0042148967 0.0031250424 0.00047128462 -125.9071 0 89000 -125.9071 -125.9071 0.00080072175 2.5533702e-06 0.0010450901 0.0013545217 -125.9071 0 89100 -125.9071 -125.9071 5.2043908e-05 0.00032615488 0.00010028332 -0.00027030648 -125.9071 0 89200 -125.9071 -125.9071 2.358122e-08 -2.1343038e-06 2.0232135e-06 1.8183387e-07 -125.9071 0 89300 -125.9071 -125.9071 -1.2938811e-08 -3.0927192e-09 -1.8310649e-08 -1.7413064e-08 -125.9071 0 89314 -125.9071 -125.9071 1.6642121e-09 6.2988063e-09 -1.0974107e-08 9.6679366e-09 -125.9071 0 Loop time of 3.04728 on 1 procs for 858 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.904439214 -125.907103828 -125.907103828 Force two-norm initial, final = 0.772414 4.02957e-11 Force max component initial, final = 0.623017 2.70252e-11 Final line search alpha, max atom move = 1 2.70252e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4014 | 2.4014 | 2.4014 | 0.0 | 78.80 Neigh | 0.23127 | 0.23127 | 0.23127 | 0.0 | 7.59 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 4.58 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.03 Other | | 0.274 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48733 ave 48733 max 48733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48733 Ave neighs/atom = 420.112 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89314 -125.92094 -125.92094 -27.551792 -143.30082 134.1849 -73.539454 -125.92094 0 89400 -125.92124 -125.92124 -2.7666097 -6.1241691 2.362236 -4.5378959 -125.92124 0 89500 -125.92124 -125.92124 0.19744912 -0.20438157 1.0614824 -0.26475345 -125.92124 0 89600 -125.92124 -125.92124 0.094189076 0.21549748 -0.1932974 0.26036715 -125.92124 0 89700 -125.92124 -125.92124 0.0036600177 -0.021466421 0.021337514 0.011108959 -125.92124 0 89800 -125.92124 -125.92124 -0.00020627819 -0.00063587653 -0.00095306195 0.00097010391 -125.92124 0 89838 -125.92124 -125.92124 -0.00047474376 0.0028367962 -0.0046894525 0.00042842506 -125.92124 0 Loop time of 1.80661 on 1 procs for 524 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.920935364 -125.921241447 -125.921241447 Force two-norm initial, final = 0.518177 1.38388e-05 Force max component initial, final = 0.352983 1.15472e-05 Final line search alpha, max atom move = 1 1.15472e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 75.67 Neigh | 0.082262 | 0.082262 | 0.082262 | 0.0 | 4.55 Comm | 0.061719 | 0.061719 | 0.061719 | 0.0 | 3.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.04 Other | | 0.2949 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 89838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89838 -125.90587 -125.90587 30.581862 5.7789878 4.4161733 81.550426 -125.90587 0 89900 -125.90612 -125.90612 1.326962 -4.0456046 5.4832068 2.5432839 -125.90612 0 90000 -125.90612 -125.90612 0.07864801 0.41761295 -0.22899698 0.047328068 -125.90612 0 90100 -125.90612 -125.90612 0.18423056 0.28951699 0.084596899 0.1785778 -125.90612 0 90200 -125.90612 -125.90612 -0.019739106 0.0074478677 0.0111816 -0.077846787 -125.90612 0 90300 -125.90612 -125.90612 -0.040326145 -0.058491292 -0.014727607 -0.047759535 -125.90612 0 90400 -125.90612 -125.90612 0.0019099827 -0.016588753 0.026457621 -0.0041389201 -125.90612 0 90500 -125.90612 -125.90612 -0.0089000249 -0.010340479 -0.0040563805 -0.012303216 -125.90612 0 90600 -125.90612 -125.90612 -0.00037198098 0.0022774731 0.001107845 -0.0045012611 -125.90612 0 90700 -125.90612 -125.90612 -1.2141292e-05 -1.1161762e-05 -1.3888671e-05 -1.1373443e-05 -125.90612 0 90800 -125.90612 -125.90612 -9.934271e-08 -9.5878493e-07 -6.3202455e-07 1.2927813e-06 -125.90612 0 90900 -125.90612 -125.90612 -4.7719169e-09 1.0281864e-08 -2.673553e-08 2.1379154e-09 -125.90612 0 90941 -125.90612 -125.90612 1.7952954e-07 2.0399206e-07 1.6712121e-07 1.6747536e-07 -125.90612 0 Loop time of 3.88923 on 1 procs for 1103 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.905867957 -125.906124199 -125.906124199 Force two-norm initial, final = 0.207244 7.7242e-10 Force max component initial, final = 0.200864 5.02488e-10 Final line search alpha, max atom move = 1 5.02488e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1617 | 3.1617 | 3.1617 | 0.0 | 81.29 Neigh | 0.1347 | 0.1347 | 0.1347 | 0.0 | 3.46 Comm | 0.17179 | 0.17179 | 0.17179 | 0.0 | 4.42 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.80 Other | | 0.3895 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48741 ave 48741 max 48741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48741 Ave neighs/atom = 420.181 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 : 90941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90941 -125.88653 -125.88653 38.797258 -133.71693 144.94698 105.16172 -125.88653 0 91000 -125.88702 -125.88702 0.59277379 1.0010113 -0.18284963 0.96015965 -125.88702 0 91100 -125.88703 -125.88703 0.15051091 0.48092047 -0.48822454 0.45883681 -125.88703 0 91200 -125.88703 -125.88703 0.075194496 0.10341574 -0.034144978 0.15631273 -125.88703 0 91300 -125.88703 -125.88703 0.1003778 0.019054571 0.056908858 0.22516997 -125.88703 0 91400 -125.88703 -125.88703 0.0017275109 0.027959608 -0.027234938 0.0044578627 -125.88703 0 91429 -125.88703 -125.88703 0.0055091203 -0.00029309498 0.0068091692 0.010011287 -125.88703 0 Loop time of 1.80589 on 1 procs for 488 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.886530969 -125.887034868 -125.887034868 Force two-norm initial, final = 0.553936 3.23151e-05 Force max component initial, final = 0.357039 2.46594e-05 Final line search alpha, max atom move = 1 2.46594e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4174 | 1.4174 | 1.4174 | 0.0 | 78.49 Neigh | 0.1458 | 0.1458 | 0.1458 | 0.0 | 8.07 Comm | 0.07381 | 0.07381 | 0.07381 | 0.0 | 4.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.03 Other | | 0.1681 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 91429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91429 -125.84854 -125.84854 81.531629 -114.43488 148.45259 210.57718 -125.84854 0 91500 -125.85015 -125.85015 -4.5435335 3.7271097 -13.807765 -3.5499452 -125.85015 0 91600 -125.85019 -125.85019 -0.02885065 0.10701991 -0.12222304 -0.071348824 -125.85019 0 91700 -125.85019 -125.85019 -0.19575384 -0.45614222 0.10924972 -0.24036902 -125.85019 0 91800 -125.85019 -125.85019 -0.30482441 -0.020759878 -0.30717212 -0.58654122 -125.85019 0 91900 -125.85019 -125.85019 -0.0027484079 -0.00025220962 -0.037551462 0.029558447 -125.85019 0 92000 -125.85019 -125.85019 -0.0021851468 0.0099126728 0.00077353246 -0.017241646 -125.85019 0 92100 -125.85019 -125.85019 0.0021693453 0.0096950375 -0.0021166621 -0.0010703395 -125.85019 0 92200 -125.85019 -125.85019 -7.5603442e-06 4.4426377e-06 -1.175158e-05 -1.5372091e-05 -125.85019 0 92255 -125.85019 -125.85019 5.5343489e-07 2.1548118e-06 -2.5376442e-07 -2.407427e-07 -125.85019 0 Loop time of 3.20375 on 1 procs for 826 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.848540361 -125.850188233 -125.850188233 Force two-norm initial, final = 0.704871 5.89983e-08 Force max component initial, final = 0.51875 1.33124e-08 Final line search alpha, max atom move = 1 1.33124e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5931 | 2.5931 | 2.5931 | 0.0 | 80.94 Neigh | 0.21932 | 0.21932 | 0.21932 | 0.0 | 6.85 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 4.07 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.04 Other | | 0.2597 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 92255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92255 -125.80412 -125.80412 97.68408 -96.242661 133.06112 256.23378 -125.80412 0 92300 -125.80627 -125.80627 -21.02349 -17.116015 -43.290119 -2.6643342 -125.80627 0 92400 -125.80642 -125.80642 -0.77476628 0.64758741 0.61987854 -3.5917648 -125.80642 0 92500 -125.80643 -125.80643 -0.3694513 -0.060766683 -0.3779158 -0.66967141 -125.80643 0 92600 -125.80643 -125.80643 -0.026638939 -0.014577181 -0.012762126 -0.052577511 -125.80643 0 92700 -125.80643 -125.80643 0.0017252256 0.037512541 0.013102715 -0.04543958 -125.80643 0 92800 -125.80643 -125.80643 0.0015203214 -0.0037546908 6.4455397e-07 0.0083150104 -125.80643 0 92856 -125.80643 -125.80643 0.0015735696 0.0018390999 0.0047588131 -0.0018772042 -125.80643 0 Loop time of 2.40786 on 1 procs for 601 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.804122104 -125.806425793 -125.806425793 Force two-norm initial, final = 0.763704 2.88452e-05 Force max component initial, final = 0.631346 1.17268e-05 Final line search alpha, max atom move = 1 1.17268e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8942 | 1.8942 | 1.8942 | 0.0 | 78.67 Neigh | 0.19638 | 0.19638 | 0.19638 | 0.0 | 8.16 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 5.17 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.1918 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 92856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92856 -125.76139 -125.76139 95.700359 -77.481058 112.73865 251.84348 -125.76139 0 92900 -125.76348 -125.76348 -4.0198999 1.3248761 -3.3117934 -10.072782 -125.76348 0 93000 -125.76359 -125.76359 -0.71157377 -2.5371622 0.95195333 -0.54951242 -125.76359 0 93100 -125.76359 -125.76359 -0.019763015 -0.034092887 0.035521849 -0.060718005 -125.76359 0 93200 -125.76359 -125.76359 -0.11555269 0.044227342 -0.19990155 -0.19098388 -125.76359 0 93300 -125.76359 -125.76359 0.076146248 0.10508334 0.011634432 0.11172098 -125.76359 0 93400 -125.76359 -125.76359 0.0082811334 -0.0095275478 0.019161915 0.015209033 -125.76359 0 93500 -125.76359 -125.76359 0.0011908964 0.002031138 0.00045043412 0.001091117 -125.76359 0 93600 -125.76359 -125.76359 -2.8426738e-05 -0.00018146342 -0.0001042279 0.00020041111 -125.76359 0 93700 -125.76359 -125.76359 -4.8060169e-08 -2.663762e-08 -8.3967302e-08 -3.3575585e-08 -125.76359 0 93800 -125.76359 -125.76359 -2.6177259e-09 -1.6651217e-09 -3.4667039e-09 -2.721352e-09 -125.76359 0 93900 -125.76359 -125.76359 -7.811958e-09 -4.3183605e-09 -1.2010074e-08 -7.1074398e-09 -125.76359 0 93965 -125.76359 -125.76359 -3.0344468e-10 -4.3478957e-10 2.3755926e-10 -7.1310372e-10 -125.76359 0 Loop time of 3.96271 on 1 procs for 1109 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.761389114 -125.763591014 -125.763591014 Force two-norm initial, final = 0.720431 2.87176e-12 Force max component initial, final = 0.620675 1.75738e-12 Final line search alpha, max atom move = 1 1.75738e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1247 | 3.1247 | 3.1247 | 0.0 | 78.85 Neigh | 0.22275 | 0.22275 | 0.22275 | 0.0 | 5.62 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 2.79 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.03 Other | | 0.5029 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 93965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93965 -125.72503 -125.72503 79.513662 -60.774449 86.726627 212.58881 -125.72503 0 94000 -125.7265 -125.7265 2.8282972 1.4534273 6.2765586 0.75490577 -125.7265 0 94100 -125.72664 -125.72664 -0.0019629808 -0.28780371 -0.19326095 0.47517572 -125.72664 0 94200 -125.72664 -125.72664 -0.042408148 0.034644311 -0.10451874 -0.057350019 -125.72664 0 94300 -125.72664 -125.72664 0.0070915278 -0.022354701 0.033632889 0.0099963952 -125.72664 0 94400 -125.72664 -125.72664 -0.00024262551 -0.00019322615 -0.00024606585 -0.00028858452 -125.72664 0 94500 -125.72664 -125.72664 -2.7607572e-05 -2.568037e-05 -3.1092826e-05 -2.6049519e-05 -125.72664 0 94600 -125.72664 -125.72664 6.0237817e-08 -5.2312894e-08 9.51409e-08 1.3788545e-07 -125.72664 0 94700 -125.72664 -125.72664 -2.2325664e-10 -8.2619663e-10 -1.4258104e-09 1.5822371e-09 -125.72664 0 94705 -125.72664 -125.72664 9.5905591e-09 -2.1199128e-10 1.5620489e-08 1.336318e-08 -125.72664 0 Loop time of 2.84122 on 1 procs for 740 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.725029265 -125.726644792 -125.726644792 Force two-norm initial, final = 0.597987 5.09079e-11 Force max component initial, final = 0.524054 3.8512e-11 Final line search alpha, max atom move = 1 3.8512e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2398 | 2.2398 | 2.2398 | 0.0 | 78.83 Neigh | 0.2156 | 0.2156 | 0.2156 | 0.0 | 7.59 Comm | 0.085157 | 0.085157 | 0.085157 | 0.0 | 3.00 Output | 0.006577 | 0.006577 | 0.006577 | 0.0 | 0.23 Modify | 0.0080807 | 0.0080807 | 0.0080807 | 0.0 | 0.28 Other | | 0.286 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 Neighbor list builds = 83 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 : 94705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94705 -125.69744 -125.69744 61.493834 -40.813214 62.471681 162.82304 -125.69744 0 94800 -125.69836 -125.69836 -1.6167113 2.4283066 -1.8088354 -5.4696049 -125.69836 0 94900 -125.69838 -125.69838 0.11141467 0.086217855 0.079550247 0.16847592 -125.69838 0 95000 -125.69838 -125.69838 0.061193807 0.15863522 -0.05822704 0.083173243 -125.69838 0 95100 -125.69838 -125.69838 0.0011355279 -0.009045582 -0.0022466689 0.014698835 -125.69838 0 95200 -125.69838 -125.69838 1.3726679e-07 -6.3390716e-07 4.1424215e-07 6.3146537e-07 -125.69838 0 95234 -125.69838 -125.69838 -1.1292896e-09 -2.9997687e-09 -1.584912e-09 1.1968118e-09 -125.69838 0 Loop time of 2.08699 on 1 procs for 529 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.697437903 -125.698384806 -125.698384806 Force two-norm initial, final = 0.451184 2.91749e-11 Force max component initial, final = 0.401457 7.39779e-12 Final line search alpha, max atom move = 1 7.39779e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 73.56 Neigh | 0.32464 | 0.32464 | 0.32464 | 0.0 | 15.56 Comm | 0.059295 | 0.059295 | 0.059295 | 0.0 | 2.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.03 Other | | 0.167 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 95234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95234 -125.68008 -125.68008 40.477883 -25.561305 41.448455 105.5465 -125.68008 0 95300 -125.68046 -125.68046 0.21980979 0.13638891 0.91133095 -0.3882905 -125.68046 0 95400 -125.68047 -125.68047 -0.095019964 0.012416319 -0.24181623 -0.055659977 -125.68047 0 95500 -125.68047 -125.68047 -0.11588697 -0.12252616 -0.18865848 -0.036476273 -125.68047 0 95600 -125.68047 -125.68047 0.048669395 0.038648773 0.057661818 0.049697595 -125.68047 0 95700 -125.68047 -125.68047 0.00046443792 -0.082545198 -0.0055835365 0.089522048 -125.68047 0 95800 -125.68047 -125.68047 -0.047996669 -0.046703213 -0.03883493 -0.058451864 -125.68047 0 95900 -125.68047 -125.68047 0.0030993293 0.0090855169 0.01087238 -0.010659909 -125.68047 0 96000 -125.68047 -125.68047 -0.00054664209 -0.000573392 -0.00063736256 -0.00042917169 -125.68047 0 96100 -125.68047 -125.68047 -1.167364e-08 1.1832369e-08 -1.2777073e-09 -4.5575581e-08 -125.68047 0 96200 -125.68047 -125.68047 8.3580995e-09 -4.6564949e-08 1.2114346e-08 5.9524902e-08 -125.68047 0 96239 -125.68047 -125.68047 -2.6646745e-10 -9.953318e-10 -2.2815749e-09 2.4775043e-09 -125.68047 0 Loop time of 3.73981 on 1 procs for 1005 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.680080697 -125.680471827 -125.680471827 Force two-norm initial, final = 0.292573 1.1623e-11 Force max component initial, final = 0.260277 6.10943e-12 Final line search alpha, max atom move = 1 6.10943e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1012 | 3.1012 | 3.1012 | 0.0 | 82.92 Neigh | 0.089682 | 0.089682 | 0.089682 | 0.0 | 2.40 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 2.88 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.03 Other | | 0.4396 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 96239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96239 -125.67352 -125.67352 14.057268 -11.343001 14.108834 39.405972 -125.67352 0 96300 -125.67357 -125.67357 0.68932111 0.60980727 1.354489 0.10366704 -125.67357 0 96400 -125.67357 -125.67357 -0.011064546 -0.017682659 -0.089693389 0.07418241 -125.67357 0 96500 -125.67357 -125.67357 -0.0063074353 0.02383928 -0.0041217925 -0.038639793 -125.67357 0 96600 -125.67357 -125.67357 -0.00011831113 7.9084378e-05 -0.0039966684 0.0035626506 -125.67357 0 96700 -125.67357 -125.67357 0.00023044503 0.00019160678 0.0001610867 0.00033864162 -125.67357 0 96800 -125.67357 -125.67357 6.1860901e-07 1.1474745e-06 3.9160071e-07 3.1675178e-07 -125.67357 0 96900 -125.67357 -125.67357 -1.1363079e-06 -9.822716e-07 -6.756464e-07 -1.7510058e-06 -125.67357 0 97000 -125.67357 -125.67357 -8.3856101e-10 -2.1014365e-09 1.9466184e-09 -2.360865e-09 -125.67357 0 97081 -125.67357 -125.67357 3.2902994e-10 3.8491236e-10 -4.4700697e-10 1.0491844e-09 -125.67357 0 Loop time of 3.04865 on 1 procs for 842 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.673516316 -125.673574457 -125.673574457 Force two-norm initial, final = 0.109325 3.81544e-12 Force max component initial, final = 0.0971852 2.58754e-12 Final line search alpha, max atom move = 1 2.58754e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5792 | 2.5792 | 2.5792 | 0.0 | 84.60 Neigh | 0.068586 | 0.068586 | 0.068586 | 0.0 | 2.25 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 3.55 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.04 Other | | 0.2912 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 97081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97081 -125.67785 -125.67785 -9.4653854 4.0910357 -8.7082575 -23.778934 -125.67785 0 97100 -125.67787 -125.67787 -0.81592268 -1.3445113 -0.14865846 -0.95459831 -125.67787 0 97200 -125.67787 -125.67787 0.0055221094 -0.19401623 0.23176618 -0.021183624 -125.67787 0 97300 -125.67787 -125.67787 -0.12706827 0.13396814 -0.37386455 -0.14130841 -125.67787 0 97400 -125.67787 -125.67787 -0.065679443 -0.079394472 -0.12325799 0.0056141274 -125.67787 0 97500 -125.67787 -125.67787 -0.018253244 -0.031774111 -0.018087992 -0.004897628 -125.67787 0 97600 -125.67787 -125.67787 -8.7178621e-05 0.00017732469 -0.00063703826 0.00019817771 -125.67787 0 97700 -125.67787 -125.67787 -1.9791554e-05 -2.7043113e-05 -7.5157257e-05 4.2825707e-05 -125.67787 0 97800 -125.67787 -125.67787 -9.7598674e-07 -4.7743406e-05 6.1990878e-05 -1.7175432e-05 -125.67787 0 97900 -125.67787 -125.67787 1.729812e-08 -4.4560788e-09 3.1955828e-08 2.4394611e-08 -125.67787 0 97944 -125.67787 -125.67787 1.4728256e-09 2.7560526e-09 3.0836768e-09 -1.4212525e-09 -125.67787 0 Loop time of 2.36096 on 1 procs for 863 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 = -125.677848791 -125.677868791 -125.677868791 Force two-norm initial, final = 0.064577 1.09202e-11 Force max component initial, final = 0.0586471 7.60525e-12 Final line search alpha, max atom move = 1 7.60525e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9807 | 1.9807 | 1.9807 | 0.0 | 83.89 Neigh | 0.051352 | 0.051352 | 0.051352 | 0.0 | 2.18 Comm | 0.062046 | 0.062046 | 0.062046 | 0.0 | 2.63 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.05 Other | | 0.2656 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 97944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97944 -125.69298 -125.69298 -32.134728 20.442884 -31.064708 -85.782359 -125.69298 0 98000 -125.69324 -125.69324 -2.8344647 2.3592105 -9.0075585 -1.855046 -125.69324 0 98100 -125.69325 -125.69325 1.8905756 0.64653449 1.6992798 3.3259126 -125.69325 0 98200 -125.69325 -125.69325 -0.13167636 -0.01126443 -0.23033433 -0.15343033 -125.69325 0 98300 -125.69325 -125.69325 0.036492931 0.015891903 0.019301018 0.074285873 -125.69325 0 98400 -125.69325 -125.69325 0.0014215369 0.0015043564 0.001632803 0.0011274512 -125.69325 0 98500 -125.69325 -125.69325 8.8345792e-07 2.241937e-05 1.8038214e-06 -2.1572818e-05 -125.69325 0 98600 -125.69325 -125.69325 4.2429031e-09 7.0405876e-09 -3.598589e-09 9.2867107e-09 -125.69325 0 98700 -125.69325 -125.69325 -2.3052466e-09 4.3761628e-09 -7.8063418e-09 -3.4855608e-09 -125.69325 0 98729 -125.69325 -125.69325 -2.1492816e-10 -4.4949393e-10 -5.3222799e-10 3.3693744e-10 -125.69325 0 Loop time of 2.16749 on 1 procs for 785 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.69298004 -125.693247945 -125.693247945 Force two-norm initial, final = 0.235379 3.33087e-12 Force max component initial, final = 0.211564 1.31253e-12 Final line search alpha, max atom move = 1 1.31253e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8295 | 1.8295 | 1.8295 | 0.0 | 84.41 Neigh | 0.052353 | 0.052353 | 0.052353 | 0.0 | 2.42 Comm | 0.082893 | 0.082893 | 0.082893 | 0.0 | 3.82 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.04 Other | | 0.2016 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 98729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98729 -125.71844 -125.71844 -52.179889 37.568237 -52.969068 -141.13884 -125.71844 0 98800 -125.71915 -125.71915 -2.2921327 -0.031599616 -8.089657 1.2448585 -125.71915 0 98900 -125.71919 -125.71919 -0.061399507 -0.013738368 -0.064643772 -0.10581638 -125.71919 0 99000 -125.71919 -125.71919 -0.02634868 -0.0081205189 -0.023642285 -0.047283235 -125.71919 0 99100 -125.71919 -125.71919 -0.0033864734 0.0039266032 -0.0073792125 -0.0067068109 -125.71919 0 99144 -125.71919 -125.71919 -0.00017311105 -2.9618992e-05 -0.001676855 0.0011871408 -125.71919 0 Loop time of 1.71046 on 1 procs for 415 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.718437123 -125.719188547 -125.719188547 Force two-norm initial, final = 0.391162 6.37934e-06 Force max component initial, final = 0.348058 4.13476e-06 Final line search alpha, max atom move = 1 4.13476e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2449 | 1.2449 | 1.2449 | 0.0 | 72.78 Neigh | 0.18334 | 0.18334 | 0.18334 | 0.0 | 10.72 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 3.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.03 Other | | 0.2275 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 99144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99144 -125.75307 -125.75307 -69.87613 51.421047 -73.769966 -187.27947 -125.75307 0 99200 -125.75439 -125.75439 -0.88121213 0.92222461 -2.1539324 -1.4119286 -125.75439 0 99300 -125.75443 -125.75443 0.13606165 5.8320343 -2.0214061 -3.4024432 -125.75443 0 99400 -125.75443 -125.75443 0.5381031 0.023320664 1.0069514 0.58403728 -125.75443 0 99500 -125.75443 -125.75443 0.038417714 0.30617202 -0.04359532 -0.14732356 -125.75443 0 99600 -125.75443 -125.75443 -0.0018334757 0.0071224791 -0.00073932833 -0.011883578 -125.75443 0 99700 -125.75443 -125.75443 -0.0014988253 -0.022886977 -0.00041935216 0.018809854 -125.75443 0 99800 -125.75443 -125.75443 -0.00056677442 0.0049100898 9.7920225e-05 -0.0067083333 -125.75443 0 99900 -125.75443 -125.75443 -0.0017244541 -0.0013567817 -0.0019705442 -0.0018460366 -125.75443 0 99912 -125.75443 -125.75443 -0.00064636052 -0.00064795475 -0.00036827251 -0.0009228543 -125.75443 0 Loop time of 3.0844 on 1 procs for 768 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.753067108 -125.75443439 -125.75443439 Force two-norm initial, final = 0.523098 2.92822e-06 Force max component initial, final = 0.461778 2.27558e-06 Final line search alpha, max atom move = 1 2.27558e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3205 | 2.3205 | 2.3205 | 0.0 | 75.23 Neigh | 0.32278 | 0.32278 | 0.32278 | 0.0 | 10.46 Comm | 0.13735 | 0.13735 | 0.13735 | 0.0 | 4.45 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.03 Other | | 0.3025 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 99912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99912 -125.79452 -125.79452 -82.224074 68.022504 -94.437916 -220.25681 -125.79452 0 100000 -125.79643 -125.79643 4.364995 9.6852225 6.1198019 -2.7100393 -125.79643 0 100100 -125.79646 -125.79646 0.38806805 -0.2979765 -0.20082655 1.6630072 -125.79646 0 100200 -125.79646 -125.79646 0.10765178 0.24957061 0.23080853 -0.15742379 -125.79646 0 100300 -125.79646 -125.79646 0.41953868 0.36425605 0.53078888 0.3635711 -125.79646 0 100400 -125.79646 -125.79646 -0.0058561163 -0.025210727 -0.0018303101 0.0094726883 -125.79646 0 100500 -125.79646 -125.79646 -0.016176806 -0.035783021 -0.01095469 -0.0017927077 -125.79646 0 100600 -125.79646 -125.79646 0.00039429553 -0.0002456565 -0.0026435722 0.0040721153 -125.79646 0 100664 -125.79646 -125.79646 -0.0022984196 -0.00097619244 -3.6661275e-05 -0.005882405 -125.79646 0 Loop time of 2.90467 on 1 procs for 752 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.79452357 -125.796456404 -125.796456404 Force two-norm initial, final = 0.626809 1.47115e-05 Force max component initial, final = 0.542987 1.45023e-05 Final line search alpha, max atom move = 1 1.45023e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2223 | 2.2223 | 2.2223 | 0.0 | 76.51 Neigh | 0.34388 | 0.34388 | 0.34388 | 0.0 | 11.84 Comm | 0.064689 | 0.064689 | 0.064689 | 0.0 | 2.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.03 Other | | 0.2727 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 Neighbor list builds = 116 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 : 100664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100664 -125.83879 -125.83879 -89.79984 83.084174 -113.81869 -238.665 -125.83879 0 100700 -125.84083 -125.84083 19.766923 43.877108 -28.914602 44.338261 -125.84083 0 100800 -125.84098 -125.84098 -0.077297285 -0.38204203 -0.4405675 0.59071768 -125.84098 0 100900 -125.84099 -125.84099 0.10599311 0.099662999 0.82938274 -0.61106642 -125.84099 0 101000 -125.84099 -125.84099 -0.20316929 -0.13557555 -0.18546474 -0.28846757 -125.84099 0 101100 -125.84099 -125.84099 8.4151662e-05 0.0032840848 -0.0050497808 0.002018151 -125.84099 0 101200 -125.84099 -125.84099 3.1953454e-07 1.1536859e-05 -1.189602e-06 -9.3886536e-06 -125.84099 0 101296 -125.84099 -125.84099 -3.9710146e-07 -4.8249715e-07 -2.9625583e-07 -4.1255139e-07 -125.84099 0 Loop time of 2.58584 on 1 procs for 632 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.83878742 -125.840989757 -125.840989757 Force two-norm initial, final = 0.695859 1.73437e-09 Force max component initial, final = 0.588237 1.18873e-09 Final line search alpha, max atom move = 1 1.18873e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8934 | 1.8934 | 1.8934 | 0.0 | 73.22 Neigh | 0.34868 | 0.34868 | 0.34868 | 0.0 | 13.48 Comm | 0.076586 | 0.076586 | 0.076586 | 0.0 | 2.96 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.03 Other | | 0.2662 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48941 ave 48941 max 48941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48941 Ave neighs/atom = 421.905 Neighbor list builds = 125 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 : 101296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101296 -125.87913 -125.87913 -77.183135 103.78455 -129.2168 -206.11716 -125.87913 0 101300 -125.87961 -125.87961 -27.414558 157.10565 6.0490374 -245.39836 -125.87961 0 101400 -125.88087 -125.88087 1.1651735 -0.21583358 5.8405527 -2.1291985 -125.88087 0 101500 -125.8809 -125.8809 0.073677521 0.68676268 -0.32783247 -0.13789764 -125.8809 0 101600 -125.8809 -125.8809 -0.091588599 -0.021901586 -0.083251667 -0.16961255 -125.8809 0 101700 -125.8809 -125.8809 0.0023777892 0.003194204 -0.0040640081 0.0080031716 -125.8809 0 101800 -125.8809 -125.8809 -0.00028291049 -0.00025469474 -0.00020368527 -0.00039035146 -125.8809 0 101900 -125.8809 -125.8809 -5.1063702e-06 -1.9273472e-05 -2.9858896e-05 3.3813257e-05 -125.8809 0 102000 -125.8809 -125.8809 -4.1820983e-07 -2.4717938e-06 -3.5536318e-06 4.7707961e-06 -125.8809 0 102100 -125.8809 -125.8809 8.3256285e-09 -3.0557106e-09 2.1164477e-08 6.8681191e-09 -125.8809 0 102170 -125.8809 -125.8809 6.5141843e-10 7.7588049e-10 8.0705909e-10 3.7131571e-10 -125.8809 0 Loop time of 3.38507 on 1 procs for 874 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.87912928 -125.880896465 -125.880896465 Force two-norm initial, final = 0.662499 3.12311e-12 Force max component initial, final = 0.507896 1.98861e-12 Final line search alpha, max atom move = 1 1.98861e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5508 | 2.5508 | 2.5508 | 0.0 | 75.35 Neigh | 0.3623 | 0.3623 | 0.3623 | 0.0 | 10.70 Comm | 0.14066 | 0.14066 | 0.14066 | 0.0 | 4.16 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.04 Other | | 0.3299 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102170 -125.9053 -125.9053 -48.57856 123.39975 -137.8002 -131.33523 -125.9053 0 102200 -125.906 -125.906 3.6213706 -16.484165 1.2454188 26.102857 -125.906 0 102300 -125.90607 -125.90607 0.21659892 -0.073712149 0.3969788 0.32653012 -125.90607 0 102400 -125.90607 -125.90607 -0.039793585 -0.045042889 -0.033866728 -0.040471137 -125.90607 0 102500 -125.90607 -125.90607 0.0060875487 -0.0079662301 0.045611296 -0.01938242 -125.90607 0 102600 -125.90607 -125.90607 0.00093761802 0.0051303366 0.001501186 -0.0038186685 -125.90607 0 102700 -125.90607 -125.90607 0.00024534472 -5.9557741e-05 0.00042982472 0.00036576718 -125.90607 0 102800 -125.90607 -125.90607 2.0383077e-05 1.3103439e-05 3.9073881e-05 8.9719095e-06 -125.90607 0 102900 -125.90607 -125.90607 2.4323986e-07 5.8572541e-07 -6.8675607e-08 2.1266977e-07 -125.90607 0 103000 -125.90607 -125.90607 7.9045527e-09 2.1513892e-08 3.3484724e-09 -1.1487068e-09 -125.90607 0 103091 -125.90607 -125.90607 1.5322951e-10 2.2344696e-10 2.8550374e-10 -4.9262171e-11 -125.90607 0 Loop time of 3.25289 on 1 procs for 921 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.905303074 -125.906073434 -125.906073434 Force two-norm initial, final = 0.564087 1.82384e-12 Force max component initial, final = 0.339487 7.03443e-13 Final line search alpha, max atom move = 1 7.03443e-13 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6204 | 2.6204 | 2.6204 | 0.0 | 80.56 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 6.18 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 3.97 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.04 Other | | 0.3008 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48990 ave 48990 max 48990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48990 Ave neighs/atom = 422.328 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 : 103091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103091 -125.9052 -125.9052 2.0303444 138.5286 -136.2128 3.7752262 -125.9052 0 103100 -125.90528 -125.90528 0.1599503 0.15933567 0.25367821 0.066837027 -125.90528 0 103200 -125.90528 -125.90528 0.024124719 0.085958112 0.0045514587 -0.018135413 -125.90528 0 103300 -125.90528 -125.90528 0.067898412 0.13387582 0.042596168 0.027223251 -125.90528 0 103400 -125.90528 -125.90528 0.007260514 0.026222341 0.0024899688 -0.0069307677 -125.90528 0 103500 -125.90528 -125.90528 0.00025269804 -0.0017618476 0.001842853 0.00067708866 -125.90528 0 103600 -125.90528 -125.90528 3.1703305e-07 3.3326594e-06 -1.985207e-06 -3.9635329e-07 -125.90528 0 103642 -125.90528 -125.90528 -5.8846106e-09 1.7229065e-07 -2.9499538e-07 1.0505089e-07 -125.90528 0 Loop time of 1.86476 on 1 procs for 551 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.905195804 -125.905284285 -125.905284285 Force two-norm initial, final = 0.478665 8.93149e-10 Force max component initial, final = 0.34124 7.26859e-10 Final line search alpha, max atom move = 1 7.26859e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 83.06 Neigh | 0.002214 | 0.002214 | 0.002214 | 0.0 | 0.12 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 5.54 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.2095 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48954 ave 48954 max 48954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48954 Ave neighs/atom = 422.017 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 : 103642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103642 -125.86937 -125.86937 71.799651 145.00922 -121.69072 192.08046 -125.86937 0 103700 -125.87075 -125.87075 -1.8759808 -5.0559371 0.6536627 -1.2256678 -125.87075 0 103800 -125.8708 -125.8708 0.15314277 -0.066448645 -0.33383505 0.85971201 -125.8708 0 103900 -125.8708 -125.8708 -0.036865936 0.016283268 0.12782834 -0.25470941 -125.8708 0 104000 -125.8708 -125.8708 -0.0078608569 0.062064645 -0.076048199 -0.0095990168 -125.8708 0 104100 -125.8708 -125.8708 0.009045228 -0.051778989 -0.032487248 0.11140192 -125.8708 0 104200 -125.8708 -125.8708 -0.00041518798 -0.0042140432 2.7788666e-05 0.0029406906 -125.8708 0 104300 -125.8708 -125.8708 -0.0026685051 -0.0019765997 -0.0071453624 0.001116447 -125.8708 0 104400 -125.8708 -125.8708 0.0012001006 0.00089191904 0.0002986298 0.0024097529 -125.8708 0 104500 -125.8708 -125.8708 -3.9795298e-07 6.7305753e-08 5.478013e-07 -1.808966e-06 -125.8708 0 104565 -125.8708 -125.8708 -1.3543475e-08 6.1501917e-08 2.0056804e-08 -1.2218915e-07 -125.8708 0 Loop time of 3.36499 on 1 procs for 923 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.869366175 -125.870799684 -125.870799684 Force two-norm initial, final = 0.673722 4.23405e-10 Force max component initial, final = 0.473157 3.00975e-10 Final line search alpha, max atom move = 1 3.00975e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5822 | 2.5822 | 2.5822 | 0.0 | 76.74 Neigh | 0.30952 | 0.30952 | 0.30952 | 0.0 | 9.20 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 4.09 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.04 Other | | 0.334 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 104565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104565 -125.79762 -125.79762 145.10051 134.85475 -97.653403 398.10018 -125.79762 0 104600 -125.80273 -125.80273 6.0227731 25.146113 -13.623334 6.54554 -125.80273 0 104700 -125.80312 -125.80312 -0.47251442 4.6309975 -4.1469793 -1.9015614 -125.80312 0 104800 -125.80316 -125.80316 0.2003851 0.18031636 -0.25072036 0.67155929 -125.80316 0 104900 -125.80316 -125.80316 0.19023175 1.1504401 -0.76381288 0.18406809 -125.80316 0 105000 -125.80316 -125.80316 -0.28359875 -0.3363692 -0.4546326 -0.059794457 -125.80316 0 105100 -125.80316 -125.80316 -0.0071276266 -0.03349309 -0.019164444 0.031274655 -125.80316 0 105200 -125.80316 -125.80316 -0.0042448862 0.0045212122 -0.041920101 0.02466423 -125.80316 0 105300 -125.80316 -125.80316 0.030612199 0.079305788 0.062961941 -0.050431132 -125.80316 0 105343 -125.80316 -125.80316 0.00044859263 0.001679002 -0.0021032983 0.0017700742 -125.80316 0 Loop time of 3.0093 on 1 procs for 778 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.797618637 -125.80316299 -125.80316299 Force two-norm initial, final = 1.08797 1.47265e-05 Force max component initial, final = 0.980817 5.18472e-06 Final line search alpha, max atom move = 1 5.18472e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1737 | 2.1737 | 2.1737 | 0.0 | 72.23 Neigh | 0.36825 | 0.36825 | 0.36825 | 0.0 | 12.24 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 6.54 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.03 Other | | 0.2694 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105343 -125.70063 -125.70063 204.05431 110.26111 -69.63409 571.53592 -125.70063 0 105400 -125.71074 -125.71074 -3.2126877 63.529963 11.878932 -85.046959 -125.71074 0 105500 -125.7113 -125.7113 0.68278893 0.55675813 0.83567245 0.6559362 -125.7113 0 105600 -125.71131 -125.71131 -0.304381 -0.48539372 -0.2779104 -0.14983889 -125.71131 0 105700 -125.71131 -125.71131 0.033606416 0.045090871 0.033954311 0.021774066 -125.71131 0 105800 -125.71131 -125.71131 0.012391649 0.022989605 0.0054501005 0.008735243 -125.71131 0 105900 -125.71131 -125.71131 0.0015429104 0.00087488276 0.0011049633 0.0026488852 -125.71131 0 106000 -125.71131 -125.71131 0.00091862842 -0.0010501315 -0.00035902107 0.0041650378 -125.71131 0 106100 -125.71131 -125.71131 -2.6050375e-06 0.0001867108 -0.00031624701 0.0001217211 -125.71131 0 106200 -125.71131 -125.71131 2.8393514e-07 -9.1856859e-08 5.8927239e-07 3.5438987e-07 -125.71131 0 106300 -125.71131 -125.71131 2.5357517e-10 6.9893592e-11 9.4260735e-11 5.9657118e-10 -125.71131 0 106373 -125.71131 -125.71131 -1.2055959e-09 -1.8826144e-09 -1.2421981e-09 -4.9197533e-10 -125.71131 0 Loop time of 3.19229 on 1 procs for 1030 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.700630073 -125.711311736 -125.711311736 Force two-norm initial, final = 1.4816 5.75046e-12 Force max component initial, final = 1.4086 4.64229e-12 Final line search alpha, max atom move = 1 4.64229e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4063 | 2.4063 | 2.4063 | 0.0 | 75.38 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 8.17 Comm | 0.18571 | 0.18571 | 0.18571 | 0.0 | 5.82 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.04 Other | | 0.338 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48839 ave 48839 max 48839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48839 Ave neighs/atom = 421.026 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106373 -125.5931 -125.5931 239.15192 77.327411 -42.74504 682.87338 -125.5931 0 106400 -125.60596 -125.60596 28.002737 19.144306 -17.310954 82.174859 -125.60596 0 106500 -125.60734 -125.60734 3.8834324 8.6991304 4.6806236 -1.7294567 -125.60734 0 106600 -125.60744 -125.60744 0.038240655 0.024738397 0.049346279 0.040637291 -125.60744 0 106700 -125.60744 -125.60744 0.028986122 0.046310487 0.33005994 -0.28941206 -125.60744 0 106800 -125.60744 -125.60744 -0.18752866 -0.2847754 -0.15669716 -0.1211134 -125.60744 0 106900 -125.60744 -125.60744 -0.031069479 -0.066087318 -0.01956971 -0.0075514086 -125.60744 0 107000 -125.60744 -125.60744 -0.011509474 -0.008677622 -0.013642591 -0.012208208 -125.60744 0 107100 -125.60744 -125.60744 -0.0010882813 -0.00045983782 -0.01212097 0.0093159641 -125.60744 0 107200 -125.60744 -125.60744 -0.0002118372 -0.00022864408 -0.00034404218 -6.282534e-05 -125.60744 0 107300 -125.60744 -125.60744 -1.5878285e-05 2.8401376e-07 7.0901283e-05 -0.00011882015 -125.60744 0 107400 -125.60744 -125.60744 2.3961402e-08 9.3973546e-08 -1.1291804e-07 9.0828697e-08 -125.60744 0 107500 -125.60744 -125.60744 -5.1150549e-08 -6.2545952e-08 -5.1804179e-08 -3.9101516e-08 -125.60744 0 107600 -125.60744 -125.60744 3.0161442e-10 -7.9631201e-10 1.6541135e-11 1.6846141e-09 -125.60744 0 107607 -125.60744 -125.60744 1.883425e-10 7.4215322e-12 7.0587247e-10 -1.4826651e-10 -125.60744 0 Loop time of 4.83872 on 1 procs for 1234 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.593098333 -125.607440872 -125.607440872 Force two-norm initial, final = 1.74077 3.17937e-12 Force max component initial, final = 1.68383 1.74159e-12 Final line search alpha, max atom move = 1 1.74159e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8075 | 3.8075 | 3.8075 | 0.0 | 78.69 Neigh | 0.3922 | 0.3922 | 0.3922 | 0.0 | 8.11 Comm | 0.1964 | 0.1964 | 0.1964 | 0.0 | 4.06 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 0.04 Other | | 0.4405 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107607 -125.48666 -125.48666 246.10512 45.961915 -25.990562 718.34399 -125.48666 0 107700 -125.50203 -125.50203 3.8929637 11.378896 4.4765782 -4.1765827 -125.50203 0 107800 -125.50206 -125.50206 0.30565474 0.44314897 0.10703986 0.36677539 -125.50206 0 107900 -125.50207 -125.50207 -0.03884131 0.24586432 -0.31186934 -0.050518911 -125.50207 0 108000 -125.50207 -125.50207 0.0018942505 -0.044840982 0.082792543 -0.032268809 -125.50207 0 108100 -125.50207 -125.50207 0.036065858 0.00068662435 0.03050137 0.077009579 -125.50207 0 108200 -125.50207 -125.50207 0.0036690831 0.0077049226 0.0038487432 -0.00054641652 -125.50207 0 108300 -125.50207 -125.50207 0.0044293396 -0.0022316255 0.0043712901 0.011148354 -125.50207 0 108400 -125.50207 -125.50207 -3.9524335e-06 1.4228086e-05 -1.9099876e-05 -6.9855104e-06 -125.50207 0 108500 -125.50207 -125.50207 -1.8754799e-08 3.9404883e-09 -4.0335367e-08 -1.9869519e-08 -125.50207 0 108600 -125.50207 -125.50207 2.1558991e-09 -1.7375546e-09 -1.3134075e-09 9.5186594e-09 -125.50207 0 108653 -125.50207 -125.50207 1.873039e-09 3.4931097e-09 2.5946745e-09 -4.6866726e-10 -125.50207 0 Loop time of 4.30464 on 1 procs for 1046 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.486661727 -125.502067001 -125.502067001 Force two-norm initial, final = 1.82126 2.0661e-11 Force max component initial, final = 1.77233 8.62483e-12 Final line search alpha, max atom move = 1 8.62483e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.226 | 3.226 | 3.226 | 0.0 | 74.94 Neigh | 0.40923 | 0.40923 | 0.40923 | 0.0 | 9.51 Comm | 0.19299 | 0.19299 | 0.19299 | 0.0 | 4.48 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.03 Other | | 0.4747 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48719 ave 48719 max 48719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48719 Ave neighs/atom = 419.991 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 : 108653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108653 -125.3878 -125.3878 232.6168 12.933932 -13.93274 698.8492 -125.3878 0 108700 -125.40163 -125.40163 -4.13512 -7.232069 -2.5432066 -2.6300844 -125.40163 0 108800 -125.40217 -125.40217 -5.7736878 -1.2381402 -14.069005 -2.0139176 -125.40217 0 108900 -125.40217 -125.40217 0.83107525 0.040838763 1.1920319 1.2603551 -125.40217 0 109000 -125.40217 -125.40217 0.30481652 0.3717573 0.28485667 0.2578356 -125.40217 0 109100 -125.40217 -125.40217 -0.011869444 0.050310307 -0.032132184 -0.053786454 -125.40217 0 109200 -125.40217 -125.40217 -0.059518168 -0.033603713 -0.038586585 -0.1063642 -125.40217 0 109300 -125.40217 -125.40217 0.041024686 0.089465547 0.077885327 -0.044276815 -125.40217 0 109400 -125.40217 -125.40217 -0.00025780628 0.0028925851 -0.0018073382 -0.0018586658 -125.40217 0 109500 -125.40217 -125.40217 -1.2890528e-07 -3.7445274e-07 -9.1983408e-08 7.9720301e-08 -125.40217 0 109600 -125.40217 -125.40217 -2.4879442e-08 -1.9530914e-08 -2.7765331e-08 -2.734208e-08 -125.40217 0 109632 -125.40217 -125.40217 -5.8010907e-08 -4.5368195e-08 -8.0819482e-08 -4.7845045e-08 -125.40217 0 Loop time of 3.1236 on 1 procs for 979 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.387801856 -125.402172315 -125.402172315 Force two-norm initial, final = 1.76794 2.58153e-10 Force max component initial, final = 1.72532 1.9964e-10 Final line search alpha, max atom move = 1 1.9964e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3266 | 2.3266 | 2.3266 | 0.0 | 74.49 Neigh | 0.32352 | 0.32352 | 0.32352 | 0.0 | 10.36 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 4.30 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.04 Other | | 0.3378 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109632 -125.29918 -125.29918 215.26237 -1.4982213 -5.9369702 653.22231 -125.29918 0 109700 -125.31126 -125.31126 -3.8966101 7.4547645 -9.0236256 -10.120969 -125.31126 0 109800 -125.31153 -125.31153 12.951475 6.5305608 10.605923 21.717942 -125.31153 0 109900 -125.31155 -125.31155 0.15683367 0.21544209 0.17063746 0.084421461 -125.31155 0 110000 -125.31155 -125.31155 -0.72921402 -0.31114776 -3.5350922 1.6585979 -125.31155 0 110100 -125.31155 -125.31155 -0.0067718166 -0.0072181585 0.045358946 -0.058456238 -125.31155 0 110200 -125.31155 -125.31155 -0.00059217457 -0.0039574195 0.007014245 -0.0048333492 -125.31155 0 110300 -125.31155 -125.31155 -0.00017644876 -0.00023080608 -9.330339e-06 -0.00028920986 -125.31155 0 110400 -125.31155 -125.31155 2.1560645e-08 -1.5900477e-07 3.6590327e-07 -1.4221656e-07 -125.31155 0 110409 -125.31155 -125.31155 -1.0021721e-08 -9.3771342e-09 -5.220079e-09 -1.5467949e-08 -125.31155 0 Loop time of 2.69742 on 1 procs for 777 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.299180557 -125.311551854 -125.311551854 Force two-norm initial, final = 1.65146 4.88457e-11 Force max component initial, final = 1.61368 3.82099e-11 Final line search alpha, max atom move = 1 3.82099e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9925 | 1.9925 | 1.9925 | 0.0 | 73.87 Neigh | 0.35375 | 0.35375 | 0.35375 | 0.0 | 13.11 Comm | 0.096907 | 0.096907 | 0.096907 | 0.0 | 3.59 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.03 Other | | 0.2531 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110409 -125.22188 -125.22188 190.93723 -13.764965 -1.6226367 588.19929 -125.22188 0 110500 -125.23172 -125.23172 -14.373245 -22.158982 -17.666515 -3.2942368 -125.23172 0 110600 -125.23186 -125.23186 0.82353389 -3.6167936 3.5434881 2.5439072 -125.23186 0 110700 -125.23187 -125.23187 -0.27209085 -0.61227489 -0.42149222 0.21749457 -125.23187 0 110800 -125.23187 -125.23187 0.1623033 0.28188102 0.23223362 -0.027204753 -125.23187 0 110900 -125.23187 -125.23187 -0.0050938777 0.072515971 0.036710864 -0.12450847 -125.23187 0 111000 -125.23187 -125.23187 -0.0065054732 -0.029539123 -0.0023520375 0.012374741 -125.23187 0 111100 -125.23187 -125.23187 0.0053946758 0.013363156 0.0058133288 -0.0029924576 -125.23187 0 111130 -125.23187 -125.23187 4.5822229e-05 9.9595579e-05 9.4619292e-05 -5.6748183e-05 -125.23187 0 Loop time of 2.10427 on 1 procs for 721 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 = -125.221883309 -125.231869697 -125.231869697 Force two-norm initial, final = 1.48701 1.37074e-06 Force max component initial, final = 1.45393 2.93379e-07 Final line search alpha, max atom move = 1 2.93379e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5744 | 1.5744 | 1.5744 | 0.0 | 74.82 Neigh | 0.28918 | 0.28918 | 0.28918 | 0.0 | 13.74 Comm | 0.084579 | 0.084579 | 0.084579 | 0.0 | 4.02 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.04 Other | | 0.1551 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111130 -125.15596 -125.15596 163.74541 -20.654548 0.34426068 511.54651 -125.15596 0 111200 -125.16327 -125.16327 16.604688 68.569263 -5.9364912 -12.818707 -125.16327 0 111300 -125.16353 -125.16353 -0.98179431 -0.78110765 -0.1994475 -1.9648278 -125.16353 0 111400 -125.16355 -125.16355 0.38770573 0.82965617 0.54976093 -0.2162999 -125.16355 0 111500 -125.16355 -125.16355 0.017206208 0.063032171 -0.14920668 0.13779313 -125.16355 0 111600 -125.16355 -125.16355 -0.045467381 -0.20633043 0.013615801 0.056312482 -125.16355 0 111700 -125.16355 -125.16355 0.0091559309 0.0054229749 0.014324999 0.0077198182 -125.16355 0 111729 -125.16355 -125.16355 -0.0034309495 -0.0032517973 -0.0076768729 0.00063582155 -125.16355 0 Loop time of 2.21102 on 1 procs for 599 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.155956258 -125.163546697 -125.163546697 Force two-norm initial, final = 1.2939 3.35511e-05 Force max component initial, final = 1.26516 1.8995e-05 Final line search alpha, max atom move = 1 1.8995e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5451 | 1.5451 | 1.5451 | 0.0 | 69.88 Neigh | 0.34658 | 0.34658 | 0.34658 | 0.0 | 15.67 Comm | 0.069282 | 0.069282 | 0.069282 | 0.0 | 3.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.03 Other | | 0.2492 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111729 -125.10074 -125.10074 135.71456 -25.355172 0.65135447 431.84751 -125.10074 0 111800 -125.10612 -125.10612 1.3846759 3.4198593 1.0049455 -0.27077694 -125.10612 0 111900 -125.10622 -125.10622 0.0097110692 0.089071066 0.024575336 -0.084513194 -125.10622 0 112000 -125.10623 -125.10623 -0.30287715 -0.51161491 -0.24764934 -0.14936721 -125.10623 0 112100 -125.10623 -125.10623 -0.026320559 -0.027059088 -0.026264751 -0.025637837 -125.10623 0 112200 -125.10623 -125.10623 -0.023462595 -0.11688053 0.0023709276 0.044121814 -125.10623 0 112300 -125.10623 -125.10623 -0.0083093887 0.0014462794 0.023022185 -0.04939663 -125.10623 0 112400 -125.10623 -125.10623 0.044241454 0.026079524 0.049719899 0.05692494 -125.10623 0 112500 -125.10623 -125.10623 -0.0013522067 -0.012078184 0.021067007 -0.013045444 -125.10623 0 112600 -125.10623 -125.10623 5.5832926e-05 -0.00044546879 0.00033073478 0.00028223278 -125.10623 0 112700 -125.10623 -125.10623 -2.1613585e-06 2.0958946e-05 -7.8159404e-06 -1.9627081e-05 -125.10623 0 112758 -125.10623 -125.10623 7.3099336e-06 1.2347175e-05 3.4041837e-06 6.1784422e-06 -125.10623 0 Loop time of 3.46821 on 1 procs for 1029 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.100744707 -125.10622658 -125.10622658 Force two-norm initial, final = 1.09338 3.69568e-08 Force max component initial, final = 1.06858 3.05669e-08 Final line search alpha, max atom move = 1 3.05669e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7568 | 2.7568 | 2.7568 | 0.0 | 79.49 Neigh | 0.25895 | 0.25895 | 0.25895 | 0.0 | 7.47 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 3.83 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.04 Other | | 0.3181 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 112758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112758 -125.05566 -125.05566 110.02168 -26.052241 1.6900645 354.42722 -125.05566 0 112800 -125.05916 -125.05916 16.582764 1.8917931 28.977583 18.878915 -125.05916 0 112900 -125.0594 -125.0594 0.35815455 0.40871703 0.38237114 0.28337548 -125.0594 0 113000 -125.0594 -125.0594 -0.23875379 -0.54923038 -0.75702852 0.58999753 -125.0594 0 113100 -125.0594 -125.0594 -0.0073449223 -0.012760082 -0.014804732 0.0055300469 -125.0594 0 113200 -125.0594 -125.0594 -4.215062e-05 -7.508845e-05 -0.00016523209 0.00011386868 -125.0594 0 113300 -125.0594 -125.0594 -1.8128508e-06 -6.6922828e-06 -1.1786154e-05 1.3039884e-05 -125.0594 0 113400 -125.0594 -125.0594 -2.7699992e-07 -8.0654062e-07 -7.0183452e-07 6.7737537e-07 -125.0594 0 113427 -125.0594 -125.0594 4.8273215e-08 -6.549117e-08 1.0976644e-07 1.0054437e-07 -125.0594 0 Loop time of 2.6423 on 1 procs for 669 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.055661368 -125.059400678 -125.059400678 Force two-norm initial, final = 0.898242 4.03118e-10 Force max component initial, final = 0.877387 2.71815e-10 Final line search alpha, max atom move = 1 2.71815e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0604 | 2.0604 | 2.0604 | 0.0 | 77.98 Neigh | 0.24763 | 0.24763 | 0.24763 | 0.0 | 9.37 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 4.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.04 Other | | 0.2025 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 101 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 : 113427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113427 -125.02016 -125.02016 86.471044 -22.644315 2.2319379 279.82551 -125.02016 0 113500 -125.02247 -125.02247 1.0062558 3.6652238 -8.5596448 7.9131882 -125.02247 0 113600 -125.02252 -125.02252 0.14941 0.30223897 0.059330741 0.086660284 -125.02252 0 113700 -125.02252 -125.02252 -0.22234196 0.12553154 -0.34954834 -0.44300908 -125.02252 0 113800 -125.02252 -125.02252 0.095515319 0.052137526 0.24869747 -0.014289034 -125.02252 0 113900 -125.02252 -125.02252 -0.0036899783 -0.0038517405 -0.0035505071 -0.0036676874 -125.02252 0 114000 -125.02252 -125.02252 0.00010585954 8.7301737e-05 0.00014914968 8.1127194e-05 -125.02252 0 114100 -125.02252 -125.02252 -8.4203101e-08 -4.7808996e-07 -3.1384505e-07 5.3932571e-07 -125.02252 0 114200 -125.02252 -125.02252 5.9746877e-08 -9.5843734e-08 2.0083499e-07 7.4249372e-08 -125.02252 0 114253 -125.02252 -125.02252 -5.7951881e-08 -8.2864777e-08 -3.3734125e-08 -5.7256742e-08 -125.02252 0 Loop time of 3.44034 on 1 procs for 826 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.020160936 -125.02252361 -125.02252361 Force two-norm initial, final = 0.709589 2.63355e-10 Force max component initial, final = 0.692959 2.05271e-10 Final line search alpha, max atom move = 1 2.05271e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5661 | 2.5661 | 2.5661 | 0.0 | 74.59 Neigh | 0.41232 | 0.41232 | 0.41232 | 0.0 | 11.98 Comm | 0.091482 | 0.091482 | 0.091482 | 0.0 | 2.66 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.03 Other | | 0.3691 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 114253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114253 -124.99373 -124.99373 63.435656 -18.751021 2.3996134 206.65838 -124.99373 0 114300 -124.99501 -124.99501 -2.7151348 -3.5196264 0.52901814 -5.154796 -124.99501 0 114400 -124.99505 -124.99505 0.41771745 0.38548801 0.43699925 0.43066509 -124.99505 0 114500 -124.99505 -124.99505 0.36274913 0.75086448 0.36103397 -0.023651059 -124.99505 0 114600 -124.99505 -124.99505 -0.021897079 -0.014943653 -0.028121657 -0.022625926 -124.99505 0 114700 -124.99505 -124.99505 5.5103665e-05 1.0565857e-05 5.6807876e-05 9.7937261e-05 -124.99505 0 114800 -124.99505 -124.99505 1.2203762e-06 2.0337522e-08 4.4529136e-07 3.1954997e-06 -124.99505 0 114900 -124.99505 -124.99505 -2.2498784e-10 -9.0109678e-10 -3.1019265e-09 3.3280598e-09 -124.99505 0 114902 -124.99505 -124.99505 -8.4809257e-09 7.5981633e-09 -1.6502533e-08 -1.6538407e-08 -124.99505 0 Loop time of 2.43484 on 1 procs for 649 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.993729503 -124.995054448 -124.995054448 Force two-norm initial, final = 0.524624 6.31539e-11 Force max component initial, final = 0.511917 4.09679e-11 Final line search alpha, max atom move = 1 4.09679e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.881 | 1.881 | 1.881 | 0.0 | 77.25 Neigh | 0.23433 | 0.23433 | 0.23433 | 0.0 | 9.62 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 5.23 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.03 Other | | 0.1911 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 114902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114902 -124.97602 -124.97602 40.721827 -13.271266 -1.3848339 136.82158 -124.97602 0 115000 -124.97661 -124.97661 -0.28609751 -0.24530138 -0.28573615 -0.327255 -124.97661 0 115100 -124.97661 -124.97661 -0.16945493 -0.22956071 -0.27468405 -0.0041200258 -124.97661 0 115200 -124.97661 -124.97661 -0.55629035 -0.3990067 -0.38044811 -0.88941626 -124.97661 0 115300 -124.97661 -124.97661 0.24262539 0.33587235 0.14134843 0.25065539 -124.97661 0 115400 -124.97661 -124.97661 0.036532407 0.056762382 -0.026837752 0.079672592 -124.97661 0 115500 -124.97661 -124.97661 0.0020535337 0.0080790778 0.0074733917 -0.0093918683 -124.97661 0 115600 -124.97661 -124.97661 0.0046127944 0.0074836341 -0.0092464701 0.015601219 -124.97661 0 115700 -124.97661 -124.97661 3.9828945e-07 -9.6000725e-05 3.6309828e-05 6.0885766e-05 -124.97661 0 115800 -124.97661 -124.97661 2.8766362e-06 1.8605505e-06 3.3407557e-06 3.4286024e-06 -124.97661 0 115900 -124.97661 -124.97661 -3.0868534e-08 3.2564598e-08 -2.8044973e-07 1.5527953e-07 -124.97661 0 116000 -124.97661 -124.97661 -1.3929695e-09 -3.9692406e-09 -1.1396954e-09 9.3002736e-10 -124.97661 0 116037 -124.97661 -124.97661 -3.1986391e-09 -4.5483102e-09 -5.4675421e-09 4.1993494e-10 -124.97661 0 Loop time of 4.09887 on 1 procs for 1135 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.976017727 -124.97661105 -124.97661105 Force two-norm initial, final = 0.347629 1.78177e-11 Force max component initial, final = 0.338999 1.35486e-11 Final line search alpha, max atom move = 1 1.35486e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2722 | 3.2722 | 3.2722 | 0.0 | 79.83 Neigh | 0.21968 | 0.21968 | 0.21968 | 0.0 | 5.36 Comm | 0.23212 | 0.23212 | 0.23212 | 0.0 | 5.66 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.04 Other | | 0.3731 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 116037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116037 -124.96678 -124.96678 20.617307 -8.2494799 -0.23749186 70.338893 -124.96678 0 116100 -124.96694 -124.96694 -0.92220001 2.3481586 -7.3507774 2.2360188 -124.96694 0 116200 -124.96694 -124.96694 -0.23222848 0.033384619 -0.19761686 -0.5324532 -124.96694 0 116300 -124.96694 -124.96694 -0.12830926 -0.17992465 -0.15357927 -0.051423851 -124.96694 0 116400 -124.96694 -124.96694 -0.024693853 0.040970569 -0.042024762 -0.073027367 -124.96694 0 116500 -124.96694 -124.96694 0.0002370678 0.0060307527 -0.0028824217 -0.0024371275 -124.96694 0 116600 -124.96694 -124.96694 -0.00028601509 0.00026229439 -0.00043424552 -0.00068609415 -124.96694 0 116700 -124.96694 -124.96694 -1.7999654e-05 0.00040982053 -8.7308368e-05 -0.00037651112 -124.96694 0 116800 -124.96694 -124.96694 4.2366404e-06 4.0553339e-06 4.1597646e-06 4.4948227e-06 -124.96694 0 116900 -124.96694 -124.96694 -8.596757e-10 -4.038412e-09 5.6977509e-10 8.8960979e-10 -124.96694 0 116930 -124.96694 -124.96694 -3.6244584e-09 -3.2843505e-09 -6.3704662e-09 -1.2185585e-09 -124.96694 0 Loop time of 3.09728 on 1 procs for 893 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.966780688 -124.966943334 -124.966943334 Force two-norm initial, final = 0.179178 1.80811e-11 Force max component initial, final = 0.174302 1.57873e-11 Final line search alpha, max atom move = 1 1.57873e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5655 | 2.5655 | 2.5655 | 0.0 | 82.83 Neigh | 0.1175 | 0.1175 | 0.1175 | 0.0 | 3.79 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 3.30 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.04 Other | | 0.3106 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 116930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116930 -124.96586 -124.96586 4.1650247 2.7977617 0.21281198 9.4845005 -124.96586 0 117000 -124.96586 -124.96586 -0.049848077 -0.062955766 -0.097134362 0.010545897 -124.96586 0 117100 -124.96586 -124.96586 0.0025619169 -0.0027884837 0.0056401875 0.0048340469 -124.96586 0 117200 -124.96586 -124.96586 6.1113333e-06 -7.7044988e-05 -5.0725548e-05 0.00014610454 -124.96586 0 117300 -124.96586 -124.96586 1.4994604e-06 -2.6058456e-07 2.0054348e-06 2.753531e-06 -124.96586 0 117400 -124.96586 -124.96586 -5.8308735e-09 -4.1011169e-08 3.9034645e-09 1.9615084e-08 -124.96586 0 117500 -124.96586 -124.96586 1.4828907e-09 1.7166057e-09 -4.2222906e-10 3.1542955e-09 -124.96586 0 117511 -124.96586 -124.96586 -1.2136311e-09 -1.5902254e-09 -2.2750259e-09 2.2435793e-10 -124.96586 0 Loop time of 1.71181 on 1 procs for 581 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 = -124.965859827 -124.965862436 -124.965862436 Force two-norm initial, final = 0.0248884 8.43542e-12 Force max component initial, final = 0.0235046 5.63808e-12 Final line search alpha, max atom move = 1 5.63808e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 85.24 Neigh | 0.034724 | 0.034724 | 0.034724 | 0.0 | 2.03 Comm | 0.05018 | 0.05018 | 0.05018 | 0.0 | 2.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1669 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 117511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117511 -124.97316 -124.97316 -15.374743 5.9104694 0.32400929 -52.358707 -124.97316 0 117600 -124.97325 -124.97325 0.7427309 1.9338914 1.5428758 -1.2485745 -124.97325 0 117700 -124.97325 -124.97325 -0.25918449 -0.21072067 -0.21111081 -0.35572199 -124.97325 0 117800 -124.97325 -124.97325 -0.30715149 -0.39487518 -0.21558511 -0.31099419 -124.97325 0 117900 -124.97325 -124.97325 0.0058929805 -0.10931055 0.027284521 0.099704973 -124.97325 0 117973 -124.97325 -124.97325 0.0028036015 0.0017696619 0.0035451053 0.0030960374 -124.97325 0 Loop time of 1.61522 on 1 procs for 462 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 = -124.973155525 -124.973250296 -124.973250296 Force two-norm initial, final = 0.133326 1.66683e-05 Force max component initial, final = 0.129758 8.78518e-06 Final line search alpha, max atom move = 1 8.78518e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3651 | 1.3651 | 1.3651 | 0.0 | 84.52 Neigh | 0.08103 | 0.08103 | 0.08103 | 0.0 | 5.02 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 2.90 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1214 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 117973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117973 -124.98887 -124.98887 -35.469591 9.7406318 -1.3651959 -114.78421 -124.98887 0 118000 -124.98926 -124.98926 3.1912719 10.522958 -8.4070398 7.4578974 -124.98926 0 118100 -124.98931 -124.98931 -1.0992172 0.80177416 -2.1149319 -1.984494 -124.98931 0 118200 -124.98931 -124.98931 0.45714307 0.1135312 0.47394399 0.78395401 -124.98931 0 118300 -124.98931 -124.98931 -0.031947853 -0.030817803 -0.069622037 0.0045962808 -124.98931 0 118400 -124.98931 -124.98931 0.00346095 0.0028017766 0.0023557128 0.0052253606 -124.98931 0 118500 -124.98931 -124.98931 7.274433e-07 -1.9562104e-05 6.5803794e-06 1.5164055e-05 -124.98931 0 118600 -124.98931 -124.98931 -9.1970169e-08 -2.9397554e-09 -2.0252334e-07 -7.0447408e-08 -124.98931 0 118700 -124.98931 -124.98931 3.7930498e-09 3.0311049e-09 1.5500268e-09 6.7980177e-09 -124.98931 0 118721 -124.98931 -124.98931 5.9227512e-10 5.7245071e-10 8.3685198e-10 3.6752266e-10 -124.98931 0 Loop time of 2.64367 on 1 procs for 748 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 = -124.988866729 -124.989310317 -124.989310317 Force two-norm initial, final = 0.29123 3.88245e-12 Force max component initial, final = 0.284447 2.07356e-12 Final line search alpha, max atom move = 1 2.07356e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1268 | 2.1268 | 2.1268 | 0.0 | 80.45 Neigh | 0.17876 | 0.17876 | 0.17876 | 0.0 | 6.76 Comm | 0.0924 | 0.0924 | 0.0924 | 0.0 | 3.50 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.04 Other | | 0.2444 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 118721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118721 -125.01327 -125.01327 -53.393293 14.440153 -0.79505388 -173.82498 -125.01327 0 118800 -125.01429 -125.01429 0.38948616 1.1868186 -1.1798786 1.1615185 -125.01429 0 118900 -125.01431 -125.01431 -0.45779426 1.1548175 0.3046643 -2.8328646 -125.01431 0 119000 -125.01431 -125.01431 0.23752255 -0.044747915 0.37046986 0.38684571 -125.01431 0 119100 -125.01431 -125.01431 -0.018830753 0.024945134 -0.0085341989 -0.072903196 -125.01431 0 119200 -125.01431 -125.01431 -5.0649141e-05 -9.9272636e-05 7.5292692e-06 -6.0204055e-05 -125.01431 0 119248 -125.01431 -125.01431 -3.5078348e-06 4.3621192e-06 -7.3291399e-07 -1.415271e-05 -125.01431 0 Loop time of 2.25195 on 1 procs for 527 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.013265219 -125.014307486 -125.014307486 Force two-norm initial, final = 0.44101 6.36686e-08 Force max component initial, final = 0.430699 3.5067e-08 Final line search alpha, max atom move = 1 3.5067e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6225 | 1.6225 | 1.6225 | 0.0 | 72.05 Neigh | 0.27078 | 0.27078 | 0.27078 | 0.0 | 12.02 Comm | 0.067457 | 0.067457 | 0.067457 | 0.0 | 3.00 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.2903 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 119248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119248 -125.04668 -125.04668 -74.589291 16.941243 -5.0096551 -235.69946 -125.04668 0 119300 -125.04848 -125.04848 5.8503673 -3.4902695 -2.1236339 23.165005 -125.04848 0 119400 -125.0486 -125.0486 -2.0771494 1.0019858 -1.1884233 -6.0450106 -125.0486 0 119500 -125.04861 -125.04861 0.0041005627 0.021947722 0.0034198557 -0.01306589 -125.04861 0 119600 -125.04861 -125.04861 0.0048354945 0.061199551 -0.04626465 -0.00042841779 -125.04861 0 119700 -125.04861 -125.04861 0.00078444411 0.0029850667 -0.0059588079 0.0053270734 -125.04861 0 119800 -125.04861 -125.04861 4.8115587e-05 6.6799447e-05 3.3027703e-05 4.4519612e-05 -125.04861 0 119900 -125.04861 -125.04861 2.6741104e-08 -6.6133335e-09 -3.928016e-08 1.261168e-07 -125.04861 0 120000 -125.04861 -125.04861 4.7932707e-08 -1.1439099e-08 9.3030919e-08 6.2206302e-08 -125.04861 0 120100 -125.04861 -125.04861 -6.2919263e-09 -1.6924809e-08 4.7954676e-09 -6.7464375e-09 -125.04861 0 120118 -125.04861 -125.04861 1.0738391e-09 1.7644808e-09 1.7392764e-09 -2.8223977e-10 -125.04861 0 Loop time of 3.90809 on 1 procs for 870 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.046682842 -125.048609084 -125.048609084 Force two-norm initial, final = 0.597349 7.24453e-12 Force max component initial, final = 0.583893 4.3698e-12 Final line search alpha, max atom move = 1 4.3698e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8942 | 2.8942 | 2.8942 | 0.0 | 74.06 Neigh | 0.41263 | 0.41263 | 0.41263 | 0.0 | 10.56 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 3.81 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0046563 | 0.0046563 | 0.0046563 | 0.0 | 0.12 Other | | 0.4473 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120118 -125.08964 -125.08964 -91.025904 21.039764 -1.0267076 -293.09077 -125.08964 0 120200 -125.09261 -125.09261 0.59016698 -0.02343641 -7.1522804 8.9462177 -125.09261 0 120300 -125.0927 -125.0927 -0.68758757 0.22806822 -2.3243361 0.033505149 -125.0927 0 120400 -125.0927 -125.0927 0.015191382 -0.085227229 0.34664287 -0.21584149 -125.0927 0 120500 -125.0927 -125.0927 -0.028631581 -0.20239532 -0.0040776116 0.12057819 -125.0927 0 120600 -125.0927 -125.0927 -0.068699163 0.14853002 -0.22195202 -0.13267549 -125.0927 0 120700 -125.0927 -125.0927 0.025527022 0.0056726661 0.043279462 0.027628937 -125.0927 0 120800 -125.0927 -125.0927 -0.0081939686 -0.00057345539 -0.01265721 -0.01135124 -125.0927 0 120900 -125.0927 -125.0927 -7.6219478e-05 0.0018421459 -0.0010156951 -0.0010551092 -125.0927 0 121000 -125.0927 -125.0927 0.00011643441 0.00010837939 0.00072754902 -0.00048662518 -125.0927 0 121100 -125.0927 -125.0927 -8.4608165e-07 -6.5661483e-05 3.1920421e-05 3.1202817e-05 -125.0927 0 121200 -125.0927 -125.0927 -1.2701527e-08 -5.2068538e-07 5.1381881e-07 -3.123801e-08 -125.0927 0 121300 -125.0927 -125.0927 2.6094277e-09 1.7336473e-09 2.8108055e-10 5.8135551e-09 -125.0927 0 121304 -125.0927 -125.0927 -8.6873811e-10 -1.4835827e-09 -2.6298236e-10 -8.5964931e-10 -125.0927 0 Loop time of 4.63208 on 1 procs for 1186 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.089642264 -125.092697169 -125.092697169 Force two-norm initial, final = 0.742723 6.07974e-12 Force max component initial, final = 0.725866 3.67285e-12 Final line search alpha, max atom move = 1 3.67285e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7593 | 3.7593 | 3.7593 | 0.0 | 81.16 Neigh | 0.25785 | 0.25785 | 0.25785 | 0.0 | 5.57 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 3.29 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.04 Other | | 0.4607 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 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 : 121304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121304 -125.14264 -125.14264 -110.46265 20.688819 -0.82072422 -351.25605 -125.14264 0 121400 -125.14703 -125.14703 -2.5819029 -5.8630137 2.0229135 -3.9056086 -125.14703 0 121500 -125.14712 -125.14712 -0.85893023 0.11473351 -0.14000077 -2.5515234 -125.14712 0 121600 -125.14712 -125.14712 0.069652493 0.058329958 0.084720475 0.065907046 -125.14712 0 121700 -125.14712 -125.14712 -0.019547659 -0.022584471 0.06261709 -0.098675596 -125.14712 0 121800 -125.14712 -125.14712 -6.103373e-05 -0.00018572138 0.00019632086 -0.00019370067 -125.14712 0 121900 -125.14712 -125.14712 -5.2810749e-06 -5.6419259e-06 -7.7328038e-06 -2.4684951e-06 -125.14712 0 122000 -125.14712 -125.14712 -6.0171771e-07 -1.3997759e-07 -1.3282497e-06 -3.3692585e-07 -125.14712 0 122100 -125.14712 -125.14712 4.7550663e-08 3.5222353e-08 6.6096587e-08 4.1333049e-08 -125.14712 0 122161 -125.14712 -125.14712 1.5222368e-09 3.090228e-09 -3.4001982e-10 1.8165022e-09 -125.14712 0 Loop time of 3.7889 on 1 procs for 857 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.142639405 -125.147118753 -125.147118753 Force two-norm initial, final = 0.889346 9.60992e-12 Force max component initial, final = 0.86962 7.64714e-12 Final line search alpha, max atom move = 1 7.64714e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8132 | 2.8132 | 2.8132 | 0.0 | 74.25 Neigh | 0.44655 | 0.44655 | 0.44655 | 0.0 | 11.79 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 5.10 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.03 Other | | 0.3346 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 157 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122161 -125.20626 -125.20626 -129.13536 19.678866 -0.2722461 -406.81269 -125.20626 0 122200 -125.21205 -125.21205 -7.1689823 -13.000332 2.8557755 -11.36239 -125.21205 0 122300 -125.21239 -125.21239 -4.0966245 -5.0855129 -1.0118213 -6.1925394 -125.21239 0 122400 -125.21242 -125.21242 -0.44163371 -0.37487723 -0.43471581 -0.51530808 -125.21242 0 122500 -125.21242 -125.21242 0.38514038 -0.32751065 0.63161424 0.85131756 -125.21242 0 122600 -125.21242 -125.21242 0.0012455506 0.0049078477 -0.0095908959 0.0084197001 -125.21242 0 122700 -125.21242 -125.21242 -0.027313494 -0.02288962 -0.016522693 -0.042528171 -125.21242 0 122800 -125.21242 -125.21242 0.0062911086 0.0038486318 0.0260465 -0.011021806 -125.21242 0 122900 -125.21242 -125.21242 4.2520033e-05 -0.00016368015 3.0899953e-05 0.0002603403 -125.21242 0 123000 -125.21242 -125.21242 1.4917857e-05 2.519536e-05 4.1528074e-05 -2.1969863e-05 -125.21242 0 123100 -125.21242 -125.21242 6.0802248e-07 4.2312132e-08 6.2507e-07 1.1566853e-06 -125.21242 0 123174 -125.21242 -125.21242 -1.514187e-07 -1.1889736e-07 -1.4490412e-07 -1.9045462e-07 -125.21242 0 Loop time of 4.20567 on 1 procs for 1013 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.206262219 -125.212420286 -125.212420286 Force two-norm initial, final = 1.0295 6.62031e-10 Force max component initial, final = 1.00675 4.71326e-10 Final line search alpha, max atom move = 1 4.71326e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0398 | 3.0398 | 3.0398 | 0.0 | 72.28 Neigh | 0.3598 | 0.3598 | 0.3598 | 0.0 | 8.56 Comm | 0.27185 | 0.27185 | 0.27185 | 0.0 | 6.46 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.03 Other | | 0.5326 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123174 -125.28087 -125.28087 -148.66271 13.659675 0.51805276 -460.16586 -125.28087 0 123200 -125.28798 -125.28798 -110.30201 -111.18565 -48.777346 -170.94303 -125.28798 0 123300 -125.28894 -125.28894 0.48939806 0.42652194 0.49511324 0.54655899 -125.28894 0 123400 -125.28896 -125.28896 0.046779257 -0.37915183 -0.31703024 0.83651985 -125.28896 0 123500 -125.28896 -125.28896 0.17226385 -0.25493293 0.23584912 0.53587537 -125.28896 0 123600 -125.28896 -125.28896 -0.025263933 0.070793684 -0.088445024 -0.058140459 -125.28896 0 123700 -125.28896 -125.28896 -0.083039904 -0.044122742 -0.083245655 -0.12175131 -125.28896 0 123800 -125.28896 -125.28896 -8.0281148e-05 -2.1039854e-05 -0.00021187829 -7.9252951e-06 -125.28896 0 123900 -125.28896 -125.28896 -3.0031426e-07 -1.6982051e-06 5.4131482e-08 7.4313078e-07 -125.28896 0 124000 -125.28896 -125.28896 -4.1077909e-09 6.9227497e-08 2.0873825e-08 -1.0242469e-07 -125.28896 0 124047 -125.28896 -125.28896 -6.3092459e-09 4.867947e-09 -1.6762337e-08 -7.0333477e-09 -125.28896 0 Loop time of 3.70947 on 1 procs for 873 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.280874319 -125.288956417 -125.288956417 Force two-norm initial, final = 1.16369 4.80247e-11 Force max component initial, final = 1.13824 4.14425e-11 Final line search alpha, max atom move = 1 4.14425e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7967 | 2.7967 | 2.7967 | 0.0 | 75.39 Neigh | 0.34534 | 0.34534 | 0.34534 | 0.0 | 9.31 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 4.07 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.03 Other | | 0.4149 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124047 -125.36655 -125.36655 -167.10359 3.8726593 2.668837 -507.85227 -125.36655 0 124100 -125.37617 -125.37617 47.338435 51.3545 52.023666 38.63714 -125.37617 0 124200 -125.37659 -125.37659 -1.4549343 -1.2536421 -1.1809728 -1.9301879 -125.37659 0 124300 -125.3766 -125.3766 0.22292132 -0.1387952 0.94388205 -0.13632288 -125.3766 0 124400 -125.3766 -125.3766 -0.1145027 0.2404585 0.0075282246 -0.59149482 -125.3766 0 124500 -125.3766 -125.3766 -0.088197174 -0.090300339 -0.17584632 0.001555134 -125.3766 0 124600 -125.3766 -125.3766 -0.10196666 -0.084687818 -0.20265612 -0.01855604 -125.3766 0 124700 -125.3766 -125.3766 0.0089073259 -0.032941581 0.012090816 0.047572743 -125.3766 0 124800 -125.3766 -125.3766 -0.016392194 -0.023312903 -0.0080879743 -0.017775703 -125.3766 0 124900 -125.3766 -125.3766 -6.8266089e-05 1.3849248e-05 -9.7739383e-05 -0.00012090813 -125.3766 0 125000 -125.3766 -125.3766 -4.3575398e-06 -3.3151569e-06 -6.967152e-06 -2.7903106e-06 -125.3766 0 125100 -125.3766 -125.3766 -3.9006742e-09 -1.0244803e-08 -1.5036407e-09 4.642079e-11 -125.3766 0 125154 -125.3766 -125.3766 -2.656967e-10 -5.2922446e-10 3.8328864e-10 -6.5115427e-10 -125.3766 0 Loop time of 4.88334 on 1 procs for 1107 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.366549604 -125.376596982 -125.376596982 Force two-norm initial, final = 1.2838 5.64575e-12 Force max component initial, final = 1.25552 1.71377e-12 Final line search alpha, max atom move = 1 1.71377e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6801 | 3.6801 | 3.6801 | 0.0 | 75.36 Neigh | 0.56862 | 0.56862 | 0.56862 | 0.0 | 11.64 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 3.25 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.03 Other | | 0.4742 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125154 -125.46223 -125.46223 -181.00387 -8.1946622 8.3890721 -543.20602 -125.46223 0 125200 -125.47328 -125.47328 5.3836051 -13.674351 40.20266 -10.377494 -125.47328 0 125300 -125.474 -125.474 -2.0151867 4.4223184 -2.1019015 -8.3659771 -125.474 0 125400 -125.47403 -125.47403 -0.032817929 -0.39324345 -0.76870466 1.0634943 -125.47403 0 125500 -125.47403 -125.47403 0.15407107 -0.27789013 0.7837541 -0.043650753 -125.47403 0 125600 -125.47403 -125.47403 -0.035469735 -0.092451351 0.068634849 -0.082592702 -125.47403 0 125700 -125.47403 -125.47403 -0.0002728948 0.00019337545 -0.00021974366 -0.0007923162 -125.47403 0 125800 -125.47403 -125.47403 -5.2905071e-05 7.1628993e-05 -0.00019845809 -3.1886116e-05 -125.47403 0 125900 -125.47403 -125.47403 -7.4517016e-07 -8.1638449e-07 -6.9198747e-07 -7.2713851e-07 -125.47403 0 125936 -125.47403 -125.47403 -4.8525115e-09 -3.3129043e-09 -4.0931419e-09 -7.1514882e-09 -125.47403 0 Loop time of 3.41103 on 1 procs for 782 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.462226346 -125.474027723 -125.474027723 Force two-norm initial, final = 1.3736 3.83864e-11 Force max component initial, final = 1.34213 1.76704e-11 Final line search alpha, max atom move = 1 1.76704e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5087 | 2.5087 | 2.5087 | 0.0 | 73.55 Neigh | 0.4208 | 0.4208 | 0.4208 | 0.0 | 12.34 Comm | 0.15098 | 0.15098 | 0.15098 | 0.0 | 4.43 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.03 Other | | 0.3292 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125936 -125.56526 -125.56526 -190.17899 -26.929535 16.746884 -560.35433 -125.56526 0 126000 -125.57773 -125.57773 -35.074545 4.8942752 -25.856291 -84.26162 -125.57773 0 126100 -125.57809 -125.57809 -3.9997788 5.1959124 -13.712764 -3.4824853 -125.57809 0 126200 -125.57816 -125.57816 -1.6713522 -0.16178252 -1.8457952 -3.0064789 -125.57816 0 126300 -125.57816 -125.57816 -0.0039551023 -0.082129734 0.0094350944 0.060829332 -125.57816 0 126400 -125.57816 -125.57816 -0.027664872 -0.0084295655 -0.0082202556 -0.066344794 -125.57816 0 126500 -125.57816 -125.57816 -0.080652794 -0.098002865 -0.13242148 -0.011534039 -125.57816 0 126600 -125.57816 -125.57816 0.020011348 0.020464671 0.024354304 0.015215069 -125.57816 0 126700 -125.57816 -125.57816 0.0055924977 0.0053747763 0.0060114673 0.0053912494 -125.57816 0 126800 -125.57816 -125.57816 -8.7707494e-05 -0.00010684798 -6.7660147e-05 -8.8614354e-05 -125.57816 0 126856 -125.57816 -125.57816 -3.1145807e-07 5.5469721e-06 6.2235179e-06 -1.2704864e-05 -125.57816 0 Loop time of 4.20645 on 1 procs for 920 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.565262848 -125.578163018 -125.578163018 Force two-norm initial, final = 1.41903 3.77079e-08 Force max component initial, final = 1.38363 3.13734e-08 Final line search alpha, max atom move = 1 3.13734e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9416 | 2.9416 | 2.9416 | 0.0 | 69.93 Neigh | 0.76566 | 0.76566 | 0.76566 | 0.0 | 18.20 Comm | 0.14854 | 0.14854 | 0.14854 | 0.0 | 3.53 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.03 Other | | 0.3491 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 244 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126856 -125.67038 -125.67038 -189.66525 -51.178742 30.027577 -547.84458 -125.67038 0 126900 -125.68169 -125.68169 14.08065 12.661033 -27.064628 56.645547 -125.68169 0 127000 -125.68283 -125.68283 -1.7682297 20.425882 -10.307306 -15.423266 -125.68283 0 127100 -125.68289 -125.68289 0.074294729 0.0096878928 0.071357078 0.14183922 -125.68289 0 127200 -125.68289 -125.68289 -0.76862404 -0.2867716 -1.3308209 -0.68827959 -125.68289 0 127300 -125.68289 -125.68289 0.18408482 0.33630472 0.15901755 0.056932194 -125.68289 0 127400 -125.68289 -125.68289 0.0012828639 -0.098949893 0.055647203 0.047151282 -125.68289 0 127500 -125.68289 -125.68289 -0.017894935 -0.031969515 -0.00084092621 -0.020874364 -125.68289 0 127600 -125.68289 -125.68289 0.062366082 0.18964667 0.016022941 -0.018571369 -125.68289 0 127700 -125.68289 -125.68289 -6.5475787e-05 -9.9967257e-05 0.00021372806 -0.00031018817 -125.68289 0 127800 -125.68289 -125.68289 8.3963509e-05 0.00012692147 5.554924e-05 6.9419815e-05 -125.68289 0 127900 -125.68289 -125.68289 4.5534678e-06 -7.5685206e-06 6.4571107e-06 1.4771813e-05 -125.68289 0 127930 -125.68289 -125.68289 3.0123187e-07 -5.1416299e-07 -1.2528158e-06 2.6706743e-06 -125.68289 0 Loop time of 4.31428 on 1 procs for 1074 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.670378095 -125.682889788 -125.682889788 Force two-norm initial, final = 1.39325 7.521e-09 Force max component initial, final = 1.35188 6.59094e-09 Final line search alpha, max atom move = 1 6.59094e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2515 | 3.2515 | 3.2515 | 0.0 | 75.37 Neigh | 0.51455 | 0.51455 | 0.51455 | 0.0 | 11.93 Comm | 0.098444 | 0.098444 | 0.098444 | 0.0 | 2.28 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.03 Other | | 0.4481 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127930 -125.76834 -125.76834 -177.44382 -81.002996 47.866237 -499.19469 -125.76834 0 128000 -125.77798 -125.77798 -33.342533 -16.545739 -5.1138415 -78.368017 -125.77798 0 128100 -125.77857 -125.77857 1.2124542 0.49636521 3.1701983 -0.029200813 -125.77857 0 128200 -125.77862 -125.77862 -0.070486143 -0.43989536 0.41052312 -0.18208619 -125.77862 0 128300 -125.77863 -125.77863 -2.2874899 -1.1777789 -3.733377 -1.9513138 -125.77863 0 128400 -125.77863 -125.77863 0.034180035 0.035248233 0.044457871 0.022834 -125.77863 0 128500 -125.77863 -125.77863 0.029304039 0.022376103 0.035483344 0.030052671 -125.77863 0 128600 -125.77863 -125.77863 0.016193576 0.023782913 0.016534166 0.0082636486 -125.77863 0 128700 -125.77863 -125.77863 0.012169861 0.006963723 0.015397943 0.014147918 -125.77863 0 128800 -125.77863 -125.77863 0.0013905278 0.0013914411 0.001885447 0.00089469532 -125.77863 0 128900 -125.77863 -125.77863 0.0001519757 0.00012374398 0.0012464588 -0.00091427567 -125.77863 0 128959 -125.77863 -125.77863 -1.7457093e-06 8.5109859e-06 -1.3995515e-05 2.4740122e-07 -125.77863 0 Loop time of 3.71495 on 1 procs for 1029 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.768339715 -125.778626686 -125.778626686 Force two-norm initial, final = 1.28313 1.36934e-07 Force max component initial, final = 1.2311 3.44949e-08 Final line search alpha, max atom move = 1 3.44949e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8764 | 2.8764 | 2.8764 | 0.0 | 77.43 Neigh | 0.36065 | 0.36065 | 0.36065 | 0.0 | 9.71 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 3.66 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.03 Other | | 0.3406 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128959 -125.84712 -125.84712 -140.04236 -109.05071 75.210285 -386.28665 -125.84712 0 129000 -125.85293 -125.85293 -4.5107933 -5.2941561 -2.0032053 -6.2350184 -125.85293 0 129100 -125.85331 -125.85331 -1.6421663 3.0360408 -5.3710298 -2.5915099 -125.85331 0 129200 -125.85333 -125.85333 0.26269665 0.45893974 0.035025199 0.29412501 -125.85333 0 129300 -125.85333 -125.85333 -0.078801321 -0.29501816 -0.049028486 0.10764268 -125.85333 0 129400 -125.85333 -125.85333 -0.025313687 -0.047884291 0.0078180717 -0.035874841 -125.85333 0 129500 -125.85333 -125.85333 0.0035142661 0.0021508358 0.0084646231 -7.2660591e-05 -125.85333 0 129600 -125.85333 -125.85333 0.0001821507 0.0025304317 0.0015731884 -0.003557168 -125.85333 0 129700 -125.85333 -125.85333 0.0001699151 0.00015636413 0.0001732329 0.00018014827 -125.85333 0 129770 -125.85333 -125.85333 8.0688333e-06 3.4112143e-05 5.7420879e-05 -6.7326522e-05 -125.85333 0 Loop time of 3.03218 on 1 procs for 811 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.847123485 -125.853332841 -125.853332841 Force two-norm initial, final = 1.03015 2.34551e-07 Force max component initial, final = 0.952148 1.65969e-07 Final line search alpha, max atom move = 1 1.65969e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1206 | 2.1206 | 2.1206 | 0.0 | 69.94 Neigh | 0.54019 | 0.54019 | 0.54019 | 0.0 | 17.82 Comm | 0.096714 | 0.096714 | 0.096714 | 0.0 | 3.19 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.03 Other | | 0.2735 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 167 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129770 -125.89473 -125.89473 -87.365069 -136.9336 103.83719 -228.9988 -125.89473 0 129800 -125.89666 -125.89666 14.195419 55.440872 -14.393223 1.5386079 -125.89666 0 129900 -125.89688 -125.89688 -0.099431006 -0.29180813 -0.45382148 0.44733659 -125.89688 0 130000 -125.89688 -125.89688 0.20918289 0.53388035 0.46360394 -0.36993563 -125.89688 0 130100 -125.89688 -125.89688 -0.050002189 -0.013357959 -0.070509039 -0.066139569 -125.89688 0 130200 -125.89688 -125.89688 -0.10826362 -0.11319131 -0.13091773 -0.080681824 -125.89688 0 130300 -125.89688 -125.89688 0.10268915 0.062011375 0.074759979 0.17129608 -125.89688 0 130400 -125.89688 -125.89688 -0.107235 -0.14041282 -0.11817783 -0.063114354 -125.89688 0 130500 -125.89688 -125.89688 0.24965697 0.27235622 0.27944522 0.19716946 -125.89688 0 130600 -125.89688 -125.89688 0.00082308779 -0.038030032 0.027128236 0.01337106 -125.89688 0 130700 -125.89688 -125.89688 0.00036902885 0.00029262755 -0.0016141065 0.0024285655 -125.89688 0 130800 -125.89688 -125.89688 -9.9180478e-07 0.00034110875 -0.00010147438 -0.00024260978 -125.89688 0 130900 -125.89688 -125.89688 5.4931682e-08 -1.006693e-06 1.6370097e-06 -4.6552167e-07 -125.89688 0 130914 -125.89688 -125.89688 2.118264e-09 -6.8667442e-09 -1.8153329e-08 3.1374865e-08 -125.89688 0 Loop time of 3.87459 on 1 procs for 1144 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.894727397 -125.896880182 -125.896880182 Force two-norm initial, final = 0.717419 2.89857e-10 Force max component initial, final = 0.564232 7.73096e-11 Final line search alpha, max atom move = 1 7.73096e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1152 | 3.1152 | 3.1152 | 0.0 | 80.40 Neigh | 0.25309 | 0.25309 | 0.25309 | 0.0 | 6.53 Comm | 0.1769 | 0.1769 | 0.1769 | 0.0 | 4.57 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.04 Other | | 0.3277 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 130914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130914 -125.90588 -125.90588 -18.152953 -138.41914 131.21795 -47.257672 -125.90588 0 131000 -125.90605 -125.90605 -0.014975839 -0.38383667 -0.7306366 1.0695458 -125.90605 0 131100 -125.90605 -125.90605 -0.31931063 -0.062212716 -0.53881685 -0.35690232 -125.90605 0 131200 -125.90605 -125.90605 0.054315704 0.088669392 0.056055051 0.01822267 -125.90605 0 131300 -125.90605 -125.90605 0.00058936834 -0.0034346742 0.0047359665 0.00046681268 -125.90605 0 131400 -125.90605 -125.90605 -5.1798207e-05 -7.6471333e-05 -1.2125627e-06 -7.7710726e-05 -125.90605 0 131500 -125.90605 -125.90605 -1.2267734e-07 -6.748339e-07 7.7468467e-07 -4.6788279e-07 -125.90605 0 131600 -125.90605 -125.90605 3.3285202e-09 -1.957708e-09 2.6612178e-08 -1.466891e-08 -125.90605 0 131659 -125.90605 -125.90605 -8.7009362e-10 -3.0529694e-09 -1.0412632e-08 1.0855321e-08 -125.90605 0 Loop time of 2.69071 on 1 procs for 745 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.905876181 -125.906049282 -125.906049282 Force two-norm initial, final = 0.484828 5.26536e-11 Force max component initial, final = 0.340975 2.67408e-11 Final line search alpha, max atom move = 1 2.67408e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2137 | 2.2137 | 2.2137 | 0.0 | 82.27 Neigh | 0.095792 | 0.095792 | 0.095792 | 0.0 | 3.56 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 4.97 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.03 Other | | 0.2465 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48741 ave 48741 max 48741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48741 Ave neighs/atom = 420.181 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 : 131659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131659 -125.88121 -125.88121 49.867149 9.4510841 7.5808593 132.5695 -125.88121 0 131700 -125.88184 -125.88184 -3.3036188 -1.4171273 11.833888 -20.327617 -125.88184 0 131800 -125.88187 -125.88187 0.27412295 0.26041097 0.36566953 0.19628835 -125.88187 0 131900 -125.88187 -125.88187 0.13508781 0.13567197 0.12024857 0.1493429 -125.88187 0 132000 -125.88187 -125.88187 0.1432832 -0.028413258 0.28802678 0.17023608 -125.88187 0 132100 -125.88187 -125.88187 -0.036884752 -0.027202123 -0.038774704 -0.04467743 -125.88187 0 132200 -125.88187 -125.88187 -0.00013047723 -9.9845308e-05 -9.4538811e-05 -0.00019704758 -125.88187 0 132300 -125.88187 -125.88187 -8.1440579e-05 2.4546205e-05 -0.00016490201 -0.00010396594 -125.88187 0 132400 -125.88187 -125.88187 2.5179141e-07 -6.4988507e-08 5.3479053e-07 2.8557222e-07 -125.88187 0 132441 -125.88187 -125.88187 9.402887e-09 1.2032387e-08 1.0795119e-08 5.3811546e-09 -125.88187 0 Loop time of 3.59029 on 1 procs for 782 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.881207718 -125.881871846 -125.881871846 Force two-norm initial, final = 0.336941 4.38156e-11 Force max component initial, final = 0.326551 2.96427e-11 Final line search alpha, max atom move = 1 2.96427e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9884 | 2.9884 | 2.9884 | 0.0 | 83.24 Neigh | 0.28663 | 0.28663 | 0.28663 | 0.0 | 7.98 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 3.16 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.03 Other | | 0.2006 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 132441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132441 -125.85641 -125.85641 51.926854 -123.45724 139.55559 139.68221 -125.85641 0 132500 -125.85718 -125.85718 -0.60952679 -0.50078305 -0.23255266 -1.0952447 -125.85718 0 132600 -125.8572 -125.8572 0.4678679 1.8847371 0.37288213 -0.85401547 -125.8572 0 132700 -125.8572 -125.8572 -0.056213409 -0.10399939 -0.020366341 -0.044274496 -125.8572 0 132800 -125.8572 -125.8572 0.12778336 0.048425364 0.19507383 0.1398509 -125.8572 0 132900 -125.8572 -125.8572 0.010395854 0.056518618 0.052870048 -0.078201104 -125.8572 0 133000 -125.8572 -125.8572 0.011611038 -0.0040839747 0.0090825805 0.029834508 -125.8572 0 133100 -125.8572 -125.8572 0.0021071598 0.0069473569 0.0021507128 -0.0027765903 -125.8572 0 133200 -125.8572 -125.8572 2.2527155e-05 2.0911265e-05 0.00051231288 -0.00046564268 -125.8572 0 133300 -125.8572 -125.8572 0.00010926941 0.00047551641 0.0047056017 -0.0048533099 -125.8572 0 133400 -125.8572 -125.8572 -0.0037723869 -0.0046542861 -0.0022884545 -0.0043744202 -125.8572 0 133430 -125.8572 -125.8572 -0.00010145071 -0.00010568196 -0.00033876757 0.0001400974 -125.8572 0 Loop time of 3.51579 on 1 procs for 989 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.856406171 -125.857202624 -125.857202624 Force two-norm initial, final = 0.579358 1.00767e-06 Force max component initial, final = 0.344112 8.34489e-07 Final line search alpha, max atom move = 1 8.34489e-07 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8764 | 2.8764 | 2.8764 | 0.0 | 81.81 Neigh | 0.2059 | 0.2059 | 0.2059 | 0.0 | 5.86 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 4.54 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.03 Other | | 0.2724 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 133430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133430 -125.81496 -125.81496 87.775358 -108.55972 136.95728 234.92852 -125.81496 0 133500 -125.81685 -125.81685 -0.50662644 3.0863269 -5.3241261 0.71791993 -125.81685 0 133600 -125.81695 -125.81695 0.078782887 0.24888578 -0.7669286 0.75439148 -125.81695 0 133700 -125.81695 -125.81695 -0.12486367 -0.0044825301 0.28413286 -0.65424134 -125.81695 0 133800 -125.81695 -125.81695 -0.011817326 0.10058344 -0.038938438 -0.097096981 -125.81695 0 133900 -125.81695 -125.81695 -0.12083511 -0.036085142 -0.15621 -0.17021018 -125.81695 0 134000 -125.81695 -125.81695 0.0007613616 0.0077657075 0.0050027784 -0.010484401 -125.81695 0 134100 -125.81695 -125.81695 -0.01864331 0.0038426755 -0.039296915 -0.020475692 -125.81695 0 134200 -125.81695 -125.81695 -0.00017924605 0.0039255721 -0.0067242242 0.002260914 -125.81695 0 134300 -125.81695 -125.81695 -0.00041576071 -0.00030502166 -0.00050680406 -0.00043545642 -125.81695 0 134400 -125.81695 -125.81695 -0.00018788846 0.00089143827 -0.00059895516 -0.0008561485 -125.81695 0 134480 -125.81695 -125.81695 -5.1580057e-05 -0.00013418087 -1.9357371e-05 -1.201927e-06 -125.81695 0 Loop time of 4.08036 on 1 procs for 1050 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.814958994 -125.816949266 -125.816949266 Force two-norm initial, final = 0.733704 3.5368e-07 Force max component initial, final = 0.578827 3.30744e-07 Final line search alpha, max atom move = 1 3.30744e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2419 | 3.2419 | 3.2419 | 0.0 | 79.45 Neigh | 0.28195 | 0.28195 | 0.28195 | 0.0 | 6.91 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 3.75 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.03 Other | | 0.4021 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 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 : 134480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134480 -125.76883 -125.76883 100.15213 -90.063575 120.95199 269.56798 -125.76883 0 134500 -125.77098 -125.77098 -15.154285 -8.0295803 -35.361027 -2.0722491 -125.77098 0 134600 -125.77135 -125.77135 -3.187202 1.2426014 -4.8559374 -5.94827 -125.77135 0 134700 -125.77135 -125.77135 0.33777745 1.4164408 0.68721493 -1.0903234 -125.77135 0 134800 -125.77136 -125.77136 0.23138076 0.21763997 -0.024159958 0.50066226 -125.77136 0 134900 -125.77136 -125.77136 -0.0023622794 0.0019567909 -0.0022412749 -0.0068023541 -125.77136 0 135000 -125.77136 -125.77136 0.00079155479 0.0015086584 0.00028827969 0.00057772632 -125.77136 0 135100 -125.77136 -125.77136 -7.5154459e-05 -0.00011246559 -0.00011131588 -1.6819075e-06 -125.77136 0 135200 -125.77136 -125.77136 9.9804367e-07 -1.6146656e-06 3.5027934e-06 1.1060032e-06 -125.77136 0 135273 -125.77136 -125.77136 2.8628225e-09 -3.933007e-10 1.1272953e-08 -2.2911849e-09 -125.77136 0 Loop time of 3.29279 on 1 procs for 793 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.768829056 -125.771355555 -125.771355555 Force two-norm initial, final = 0.776306 3.05952e-11 Force max component initial, final = 0.664315 2.77845e-11 Final line search alpha, max atom move = 1 2.77845e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5116 | 2.5116 | 2.5116 | 0.0 | 76.28 Neigh | 0.28368 | 0.28368 | 0.28368 | 0.0 | 8.62 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 4.44 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.3499 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 135273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135273 -125.72541 -125.72541 95.051079 -74.360699 101.12406 258.38987 -125.72541 0 135300 -125.72745 -125.72745 -8.2331499 -20.840205 -8.1944206 4.3351762 -125.72745 0 135400 -125.72771 -125.72771 12.153469 9.6054684 -8.7415752 35.596513 -125.72771 0 135500 -125.72772 -125.72772 -0.68348299 -1.2345127 -0.74183346 -0.074102814 -125.72772 0 135600 -125.72772 -125.72772 0.056891764 -0.1562361 0.073289262 0.25362213 -125.72772 0 135700 -125.72772 -125.72772 -0.057950845 -0.1158498 -0.074326706 0.016323965 -125.72772 0 135800 -125.72772 -125.72772 0.0064517846 -0.0062586802 -0.11305625 0.13867028 -125.72772 0 135900 -125.72772 -125.72772 -0.010007783 -0.026610333 -0.0059282433 0.0025152274 -125.72772 0 136000 -125.72772 -125.72772 0.044645769 0.022355071 0.064484572 0.047097665 -125.72772 0 136100 -125.72772 -125.72772 1.4780017e-06 6.1532184e-07 7.8143537e-07 3.037248e-06 -125.72772 0 136200 -125.72772 -125.72772 2.8938005e-08 3.1883971e-06 -4.7183097e-06 1.6167266e-06 -125.72772 0 136300 -125.72772 -125.72772 7.2947514e-09 1.0445301e-08 7.3969338e-09 4.042019e-09 -125.72772 0 136335 -125.72772 -125.72772 -1.0322905e-09 2.1565389e-09 -7.6867502e-10 -4.4847353e-09 -125.72772 0 Loop time of 4.17157 on 1 procs for 1062 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.725412502 -125.727718131 -125.727718131 Force two-norm initial, final = 0.722957 1.3185e-11 Force max component initial, final = 0.636925 1.10542e-11 Final line search alpha, max atom move = 1 1.10542e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2901 | 3.2901 | 3.2901 | 0.0 | 78.87 Neigh | 0.29944 | 0.29944 | 0.29944 | 0.0 | 7.18 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 4.83 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.03 Other | | 0.3787 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 136335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136335 -125.68889 -125.68889 81.696625 -55.333108 80.947255 219.47573 -125.68889 0 136400 -125.6905 -125.6905 -10.259061 -12.010134 -4.9369421 -13.830107 -125.6905 0 136500 -125.69057 -125.69057 -0.98605223 -2.4932089 -1.0397269 0.5747791 -125.69057 0 136600 -125.69057 -125.69057 -0.059872308 0.39322218 -1.0159806 0.4431415 -125.69057 0 136700 -125.69057 -125.69057 0.11962838 0.13962752 0.099105437 0.12015219 -125.69057 0 136800 -125.69057 -125.69057 0.0046713201 -0.014251341 0.03680921 -0.0085439086 -125.69057 0 136900 -125.69057 -125.69057 0.012562673 0.0047584537 0.017076394 0.01585317 -125.69057 0 137000 -125.69057 -125.69057 0.030021909 0.024071472 0.04394439 0.022049865 -125.69057 0 137100 -125.69057 -125.69057 2.4513076e-05 8.0880023e-05 -2.7389225e-05 2.004843e-05 -125.69057 0 137200 -125.69057 -125.69057 2.3867955e-06 1.995869e-06 2.3448415e-06 2.8196759e-06 -125.69057 0 137252 -125.69057 -125.69057 1.7991417e-08 1.727941e-08 1.8212777e-08 1.8482066e-08 -125.69057 0 Loop time of 3.12027 on 1 procs for 917 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.688893809 -125.690569147 -125.690569147 Force two-norm initial, final = 0.605464 7.96792e-11 Force max component initial, final = 0.541131 4.55673e-11 Final line search alpha, max atom move = 1 4.55673e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4082 | 2.4082 | 2.4082 | 0.0 | 77.18 Neigh | 0.21256 | 0.21256 | 0.21256 | 0.0 | 6.81 Comm | 0.063494 | 0.063494 | 0.063494 | 0.0 | 2.03 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.03 Other | | 0.4347 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 97 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 : 137252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137252 -125.66145 -125.66145 60.515278 -39.528821 56.234806 164.83985 -125.66145 0 137300 -125.66235 -125.66235 9.2834498 17.183499 22.494216 -11.827365 -125.66235 0 137400 -125.66241 -125.66241 1.0615756 -0.56868742 5.0926877 -1.3392736 -125.66241 0 137500 -125.66241 -125.66241 -0.030432583 -0.034040595 -0.017654006 -0.039603149 -125.66241 0 137600 -125.66241 -125.66241 -0.052673068 -0.13519176 -0.054744905 0.031917465 -125.66241 0 137700 -125.66241 -125.66241 2.4853407e-05 -5.3611991e-05 3.2433079e-05 9.5739132e-05 -125.66241 0 137800 -125.66241 -125.66241 3.6868953e-06 -4.5659547e-06 3.069038e-05 -1.5063739e-05 -125.66241 0 137900 -125.66241 -125.66241 4.044031e-07 6.5916958e-07 1.2167243e-07 4.3236729e-07 -125.66241 0 138000 -125.66241 -125.66241 -1.661123e-09 1.8235725e-10 -3.1172108e-10 -4.8540053e-09 -125.66241 0 138052 -125.66241 -125.66241 -2.2735951e-10 -2.641049e-10 -2.5791863e-10 -1.6005501e-10 -125.66241 0 Loop time of 2.88949 on 1 procs for 800 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.661452642 -125.662410559 -125.662410559 Force two-norm initial, final = 0.450154 1.33971e-12 Force max component initial, final = 0.406509 6.51441e-13 Final line search alpha, max atom move = 1 6.51441e-13 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.271 | 2.271 | 2.271 | 0.0 | 78.60 Neigh | 0.2161 | 0.2161 | 0.2161 | 0.0 | 7.48 Comm | 0.098206 | 0.098206 | 0.098206 | 0.0 | 3.40 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.03 Other | | 0.3031 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 138052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138052 -125.64424 -125.64424 37.268394 -25.159715 33.447191 103.51771 -125.64424 0 138100 -125.64461 -125.64461 -1.0083902 -11.300743 3.0507868 5.2247852 -125.64461 0 138200 -125.64463 -125.64463 -0.211531 -0.23185639 0.1259441 -0.52868069 -125.64463 0 138300 -125.64463 -125.64463 0.039094961 0.087978778 -0.056286125 0.085592229 -125.64463 0 138400 -125.64463 -125.64463 -0.013765593 -0.15751433 -0.028533977 0.14475153 -125.64463 0 138500 -125.64463 -125.64463 -2.1307274e-05 -6.0635664e-05 -1.1530891e-06 -2.1330693e-06 -125.64463 0 138505 -125.64463 -125.64463 0.0001636146 -0.00037038739 0.00012463941 0.00073659177 -125.64463 0 Loop time of 1.64924 on 1 procs for 453 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.644244 -125.644627121 -125.644627121 Force two-norm initial, final = 0.28152 2.07719e-06 Force max component initial, final = 0.255324 1.81676e-06 Final line search alpha, max atom move = 1 1.81676e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 82.89 Neigh | 0.11824 | 0.11824 | 0.11824 | 0.0 | 7.17 Comm | 0.037058 | 0.037058 | 0.037058 | 0.0 | 2.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.03 Other | | 0.1263 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 138505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138505 -125.63782 -125.63782 16.629626 -8.4160449 16.377154 41.927768 -125.63782 0 138600 -125.63788 -125.63788 0.19012879 0.19266317 0.18418188 0.19354134 -125.63788 0 138700 -125.63788 -125.63788 -4.5399105e-05 0.00035226782 -0.0028465171 0.0023580519 -125.63788 0 138800 -125.63788 -125.63788 -0.00035195124 -0.00051367021 -0.00021493106 -0.00032725245 -125.63788 0 138900 -125.63788 -125.63788 2.839279e-07 1.3272622e-06 4.8676697e-07 -9.622455e-07 -125.63788 0 138999 -125.63788 -125.63788 -4.1356421e-09 -1.0693706e-08 -1.2374713e-09 -4.7574875e-10 -125.63788 0 Loop time of 1.78326 on 1 procs for 494 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.637820636 -125.637880668 -125.637880668 Force two-norm initial, final = 0.115206 2.76979e-11 Force max component initial, final = 0.103424 2.63799e-11 Final line search alpha, max atom move = 1 2.63799e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 85.07 Neigh | 0.035807 | 0.035807 | 0.035807 | 0.0 | 2.01 Comm | 0.081951 | 0.081951 | 0.081951 | 0.0 | 4.60 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.03 Other | | 0.1478 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 138999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138999 -125.64224 -125.64224 -9.671287 4.0021753 -8.3077069 -24.708329 -125.64224 0 139000 -125.64224 -125.64224 3.5007467 7.9339925 2.9838208 -0.4155733 -125.64224 0 139100 -125.64226 -125.64226 0.14740328 0.30330246 0.070152281 0.068755084 -125.64226 0 139200 -125.64226 -125.64226 0.059720911 0.11678575 0.13075901 -0.068382026 -125.64226 0 139300 -125.64226 -125.64226 0.02136455 0.0012369167 0.0032919776 0.059564757 -125.64226 0 139400 -125.64226 -125.64226 8.234309e-05 0.00012324439 0.00065302911 -0.00052924423 -125.64226 0 139500 -125.64226 -125.64226 0.0001008961 8.3889915e-05 0.00014987454 6.8923834e-05 -125.64226 0 139512 -125.64226 -125.64226 3.6152521e-05 -5.2376293e-05 0.00011596108 4.4872776e-05 -125.64226 0 Loop time of 1.93886 on 1 procs for 513 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.64223653 -125.642257936 -125.642257936 Force two-norm initial, final = 0.0664241 3.46529e-07 Force max component initial, final = 0.0609514 2.8605e-07 Final line search alpha, max atom move = 1 2.8605e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 80.29 Neigh | 0.067498 | 0.067498 | 0.067498 | 0.0 | 3.48 Comm | 0.063737 | 0.063737 | 0.063737 | 0.0 | 3.29 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.03 Other | | 0.2501 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 139512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139512 -125.65744 -125.65744 -32.284303 19.497519 -28.89997 -87.450459 -125.65744 0 139600 -125.65771 -125.65771 -2.4618121 -1.8496143 -0.36009038 -5.1757317 -125.65771 0 139700 -125.65771 -125.65771 -0.048360704 -0.096430494 0.019065128 -0.067716744 -125.65771 0 139800 -125.65771 -125.65771 -0.021956036 -0.06325062 0.037348638 -0.039966125 -125.65771 0 139900 -125.65771 -125.65771 0.0041049923 -0.0032591052 0.011231773 0.0043423087 -125.65771 0 140000 -125.65771 -125.65771 0.00010771742 0.00025572107 -0.00015085105 0.00021828223 -125.65771 0 140061 -125.65771 -125.65771 -2.0143462e-05 1.9917954e-05 -0.00021621909 0.00013587075 -125.65771 0 Loop time of 2.26328 on 1 procs for 549 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.657439211 -125.657714569 -125.657714569 Force two-norm initial, final = 0.237117 6.53106e-07 Force max component initial, final = 0.21572 5.33322e-07 Final line search alpha, max atom move = 1 5.33322e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7921 | 1.7921 | 1.7921 | 0.0 | 79.18 Neigh | 0.174 | 0.174 | 0.174 | 0.0 | 7.69 Comm | 0.075372 | 0.075372 | 0.075372 | 0.0 | 3.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.03 Other | | 0.221 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 140061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140061 -125.68298 -125.68298 -51.12559 37.121829 -48.451796 -142.0468 -125.68298 0 140100 -125.68368 -125.68368 -3.5890323 8.5814597 4.6343792 -23.982936 -125.68368 0 140200 -125.68374 -125.68374 -0.16165734 -1.4905593 0.18891791 0.81666939 -125.68374 0 140300 -125.68374 -125.68374 0.0072130037 0.016228098 -0.022873774 0.028284687 -125.68374 0 140400 -125.68374 -125.68374 -0.023096157 0.012316842 -0.047802882 -0.033802431 -125.68374 0 140500 -125.68374 -125.68374 2.450023e-05 2.3732742e-05 2.7614651e-05 2.2153297e-05 -125.68374 0 140572 -125.68374 -125.68374 -1.1842821e-07 6.440802e-08 2.2932185e-08 -4.4262483e-07 -125.68374 0 Loop time of 2.08561 on 1 procs for 511 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.682976742 -125.683741411 -125.683741411 Force two-norm initial, final = 0.389592 1.51455e-09 Force max component initial, final = 0.350366 1.09178e-09 Final line search alpha, max atom move = 1 1.09178e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 76.04 Neigh | 0.25438 | 0.25438 | 0.25438 | 0.0 | 12.20 Comm | 0.089885 | 0.089885 | 0.089885 | 0.0 | 4.31 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.03 Other | | 0.1545 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 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 : 140572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140572 -125.71782 -125.71782 -71.579411 47.282823 -68.917328 -193.10373 -125.71782 0 140600 -125.71908 -125.71908 3.4160343 -11.835765 2.0748003 20.009067 -125.71908 0 140700 -125.71924 -125.71924 1.9009245 4.6375875 -0.70335253 1.7685386 -125.71924 0 140800 -125.71924 -125.71924 0.4825744 0.86718853 -0.0076637014 0.58819838 -125.71924 0 140900 -125.71924 -125.71924 0.1932754 0.059394855 0.16399142 0.35643993 -125.71924 0 141000 -125.71924 -125.71924 0.0214277 0.030320204 0.026720015 0.007242881 -125.71924 0 141100 -125.71924 -125.71924 0.01031851 0.02844 -0.019824822 0.022340351 -125.71924 0 141200 -125.71924 -125.71924 0.0013196886 -0.0023936309 0.0062625389 9.0157661e-05 -125.71924 0 141300 -125.71924 -125.71924 0.00040116913 -0.0006728685 -0.0014464863 0.0033228622 -125.71924 0 141400 -125.71924 -125.71924 5.708774e-05 5.1898738e-05 6.8719536e-05 5.0644946e-05 -125.71924 0 141500 -125.71924 -125.71924 2.8377123e-09 2.4731343e-08 -8.7394937e-09 -7.4787126e-09 -125.71924 0 141575 -125.71924 -125.71924 -3.3989597e-09 -5.3135646e-09 -3.075798e-09 -1.8075166e-09 -125.71924 0 Loop time of 3.92837 on 1 procs for 1003 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.717816469 -125.719237736 -125.719237736 Force two-norm initial, final = 0.530002 1.61253e-11 Force max component initial, final = 0.476232 1.31008e-11 Final line search alpha, max atom move = 1 1.31008e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0951 | 3.0951 | 3.0951 | 0.0 | 78.79 Neigh | 0.27981 | 0.27981 | 0.27981 | 0.0 | 7.12 Comm | 0.19035 | 0.19035 | 0.19035 | 0.0 | 4.85 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.03 Other | | 0.3616 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 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 : 141575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141575 -125.75993 -125.75993 -83.476895 63.999668 -87.428019 -227.00233 -125.75993 0 141600 -125.7617 -125.7617 -30.840266 -78.13773 -44.000067 29.616999 -125.7617 0 141700 -125.76194 -125.76194 -0.027055574 -0.25732029 1.5986632 -1.4225097 -125.76194 0 141800 -125.76196 -125.76196 0.26170787 0.32799612 0.23716629 0.21996119 -125.76196 0 141900 -125.76196 -125.76196 -0.1723916 0.029409259 -0.26899388 -0.2775902 -125.76196 0 142000 -125.76196 -125.76196 0.020628693 0.096838296 -0.029978425 -0.0049737924 -125.76196 0 142100 -125.76196 -125.76196 0.030909191 0.061718507 0.027059939 0.0039491261 -125.76196 0 142200 -125.76196 -125.76196 0.017603612 0.023890623 0.00039200376 0.028528208 -125.76196 0 142300 -125.76196 -125.76196 0.0012352941 -0.0041540847 0.0045146206 0.0033453463 -125.76196 0 142400 -125.76196 -125.76196 -0.0017160988 -0.00097008645 -0.002110692 -0.0020675178 -125.76196 0 142500 -125.76196 -125.76196 -2.746123e-05 -2.5889772e-05 -7.2561011e-06 -4.9237817e-05 -125.76196 0 142600 -125.76196 -125.76196 -1.9017886e-06 -2.3399165e-06 -1.1913028e-06 -2.1741465e-06 -125.76196 0 142700 -125.76196 -125.76196 2.9705084e-08 2.2449566e-07 2.6065519e-07 -3.9603559e-07 -125.76196 0 142734 -125.76196 -125.76196 1.9814648e-09 7.0028905e-10 1.9757604e-09 3.2683449e-09 -125.76196 0 Loop time of 4.31858 on 1 procs for 1159 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.759925804 -125.761955909 -125.761955909 Force two-norm initial, final = 0.633388 9.76356e-12 Force max component initial, final = 0.559722 8.05915e-12 Final line search alpha, max atom move = 1 8.05915e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4275 | 3.4275 | 3.4275 | 0.0 | 79.37 Neigh | 0.25915 | 0.25915 | 0.25915 | 0.0 | 6.00 Comm | 0.20966 | 0.20966 | 0.20966 | 0.0 | 4.85 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.03 Other | | 0.4204 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 142734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142734 -125.80561 -125.80561 -90.837325 78.438212 -105.44147 -245.50872 -125.80561 0 142800 -125.80789 -125.80789 1.7478146 6.2781791 1.5968226 -2.6315579 -125.80789 0 142900 -125.80797 -125.80797 -1.4991961 -4.8126612 -1.1124218 1.4274948 -125.80797 0 143000 -125.80798 -125.80798 -0.19117229 -0.86436479 -0.010664179 0.30151211 -125.80798 0 143100 -125.80798 -125.80798 -0.035467501 -0.067155875 0.026584752 -0.065831381 -125.80798 0 143200 -125.80798 -125.80798 0.0035018981 -0.024188451 -0.011028697 0.045722842 -125.80798 0 143249 -125.80798 -125.80798 -0.013117446 0.016254768 -0.018997328 -0.036609778 -125.80798 0 Loop time of 2.07226 on 1 procs for 515 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.805606657 -125.807976321 -125.807976321 Force two-norm initial, final = 0.700168 0.000113003 Force max component initial, final = 0.605214 9.02533e-05 Final line search alpha, max atom move = 1 9.02533e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 70.59 Neigh | 0.37178 | 0.37178 | 0.37178 | 0.0 | 17.94 Comm | 0.065171 | 0.065171 | 0.065171 | 0.0 | 3.14 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0063627 | 0.0063627 | 0.0063627 | 0.0 | 0.31 Other | | 0.1659 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143249 -125.84867 -125.84867 -81.877351 97.571506 -119.99775 -223.20581 -125.84867 0 143300 -125.85062 -125.85062 15.574486 21.454827 -3.8109812 29.079612 -125.85062 0 143400 -125.85071 -125.85071 0.81993862 0.11745116 1.526364 0.81600066 -125.85071 0 143500 -125.85072 -125.85072 -0.20677168 -0.32956866 -0.41417642 0.12343005 -125.85072 0 143600 -125.85072 -125.85072 0.14379134 0.18189226 0.11171499 0.13776679 -125.85072 0 143700 -125.85072 -125.85072 0.02907474 0.010698698 0.038604658 0.037920865 -125.85072 0 143800 -125.85072 -125.85072 0.0064045236 -0.020764202 0.055841398 -0.015863625 -125.85072 0 143900 -125.85072 -125.85072 0.040444819 0.067227794 -0.010395193 0.064501857 -125.85072 0 144000 -125.85072 -125.85072 0.0027706632 -0.0020149595 -0.010424657 0.020751606 -125.85072 0 144100 -125.85072 -125.85072 5.9604295e-06 2.0203773e-06 2.3771422e-06 1.3483769e-05 -125.85072 0 144177 -125.85072 -125.85072 -2.0817778e-08 -1.0266367e-08 -9.8706135e-08 4.6519168e-08 -125.85072 0 Loop time of 3.4147 on 1 procs for 928 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.848673963 -125.850716378 -125.850716378 Force two-norm initial, final = 0.681409 3.43035e-10 Force max component initial, final = 0.550096 2.43247e-10 Final line search alpha, max atom move = 1 2.43247e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7272 | 2.7272 | 2.7272 | 0.0 | 79.87 Neigh | 0.23508 | 0.23508 | 0.23508 | 0.0 | 6.88 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 3.10 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.03 Other | | 0.3451 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144177 -125.87944 -125.87944 -57.467327 113.63466 -129.05246 -156.98418 -125.87944 0 144200 -125.88036 -125.88036 1.5506358 -3.2780385 0.78062973 7.1493162 -125.88036 0 144300 -125.88048 -125.88048 1.391685 2.6008165 0.4534632 1.1207753 -125.88048 0 144400 -125.88049 -125.88049 -0.0025145422 0.2714609 0.11639318 -0.39539771 -125.88049 0 144500 -125.88049 -125.88049 -0.14024908 -0.11083328 0.15588753 -0.46580151 -125.88049 0 144600 -125.88049 -125.88049 0.018309099 0.0083504896 0.02796934 0.018607469 -125.88049 0 144700 -125.88049 -125.88049 -0.0026528635 0.0028526729 -0.019111009 0.0082997455 -125.88049 0 144800 -125.88049 -125.88049 -4.2428544e-06 -3.5012991e-05 5.5593791e-05 -3.3309363e-05 -125.88049 0 144900 -125.88049 -125.88049 -8.0473787e-07 -7.8931843e-07 -6.9569261e-07 -9.2920258e-07 -125.88049 0 145000 -125.88049 -125.88049 2.5286764e-08 2.5711894e-08 3.8660122e-08 1.1488276e-08 -125.88049 0 145100 -125.88049 -125.88049 -6.5995849e-10 -2.1826846e-10 1.627943e-10 -1.9244013e-09 -125.88049 0 145155 -125.88049 -125.88049 2.1333814e-09 2.4009905e-09 3.375551e-09 6.2360271e-10 -125.88049 0 Loop time of 3.78552 on 1 procs for 978 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.879435509 -125.88048873 -125.88048873 Force two-norm initial, final = 0.580844 1.04332e-11 Force max component initial, final = 0.386807 8.31777e-12 Final line search alpha, max atom move = 1 8.31777e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0274 | 3.0274 | 3.0274 | 0.0 | 79.97 Neigh | 0.26027 | 0.26027 | 0.26027 | 0.0 | 6.88 Comm | 0.16305 | 0.16305 | 0.16305 | 0.0 | 4.31 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.40 Other | | 0.3193 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48920 ave 48920 max 48920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48920 Ave neighs/atom = 421.724 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 : 145155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145155 -125.88593 -125.88593 -10.263082 128.68082 -128.31281 -31.15725 -125.88593 0 145200 -125.88605 -125.88605 0.32221115 0.58117412 0.26481281 0.12064652 -125.88605 0 145300 -125.88605 -125.88605 -0.074708209 -0.029629516 -0.14205127 -0.05244384 -125.88605 0 145400 -125.88605 -125.88605 -0.022623417 -0.023845777 -0.012108714 -0.03191576 -125.88605 0 145500 -125.88605 -125.88605 -0.01685313 -0.016214974 -0.024379984 -0.0099644313 -125.88605 0 145600 -125.88605 -125.88605 0.00022382539 0.00029790042 0.00020872934 0.0001648464 -125.88605 0 145700 -125.88605 -125.88605 7.3502031e-07 -2.189798e-06 3.9130919e-06 4.8176698e-07 -125.88605 0 145800 -125.88605 -125.88605 -2.4631379e-07 -2.2831327e-06 1.3458473e-06 1.9834406e-07 -125.88605 0 145900 -125.88605 -125.88605 -9.4665646e-09 3.9683128e-09 -3.0177324e-08 -2.1906828e-09 -125.88605 0 145986 -125.88605 -125.88605 9.9827311e-10 7.4797112e-10 -1.178712e-09 3.4255602e-09 -125.88605 0 Loop time of 3.22939 on 1 procs for 831 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.88593244 -125.886049173 -125.886049173 Force two-norm initial, final = 0.45459 1.05339e-11 Force max component initial, final = 0.317021 8.43942e-12 Final line search alpha, max atom move = 1 8.43942e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6627 | 2.6627 | 2.6627 | 0.0 | 82.45 Neigh | 0.047483 | 0.047483 | 0.047483 | 0.0 | 1.47 Comm | 0.17977 | 0.17977 | 0.17977 | 0.0 | 5.57 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0037158 | 0.0037158 | 0.0037158 | 0.0 | 0.12 Other | | 0.3355 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48954 ave 48954 max 48954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48954 Ave neighs/atom = 422.017 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 : 145986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145986 -125.8579 -125.8579 56.756848 135.42037 -115.63997 150.49015 -125.8579 0 146000 -125.85864 -125.85864 -4.7606322 7.100624 -11.012535 -10.369985 -125.85864 0 146100 -125.8588 -125.8588 -1.4105268 2.686322 -2.453925 -4.4639774 -125.8588 0 146200 -125.85881 -125.85881 0.0046588921 0.020548429 -0.14371066 0.13713891 -125.85881 0 146300 -125.85881 -125.85881 0.0026446403 -0.0082545408 -0.017344931 0.033533393 -125.85881 0 146400 -125.85881 -125.85881 -0.014497106 -0.0052114135 0.019069994 -0.057349898 -125.85881 0 146500 -125.85881 -125.85881 2.3255741e-06 -1.3078011e-05 5.4820079e-05 -3.4765346e-05 -125.85881 0 146600 -125.85881 -125.85881 1.8672418e-08 -7.5976941e-08 1.4867121e-07 -1.6677017e-08 -125.85881 0 146679 -125.85881 -125.85881 -4.6871178e-09 -3.935592e-09 -5.1498591e-09 -4.9759022e-09 -125.85881 0 Loop time of 2.7122 on 1 procs for 693 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.857902978 -125.858806871 -125.858806871 Force two-norm initial, final = 0.58101 2.72668e-11 Force max component initial, final = 0.370742 1.26917e-11 Final line search alpha, max atom move = 1 1.26917e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1517 | 2.1517 | 2.1517 | 0.0 | 79.33 Neigh | 0.12765 | 0.12765 | 0.12765 | 0.0 | 4.71 Comm | 0.082592 | 0.082592 | 0.082592 | 0.0 | 3.05 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.03 Other | | 0.3492 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 146679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146679 -125.7934 -125.7934 129.99927 127.0167 -93.489587 356.4707 -125.7934 0 146700 -125.79727 -125.79727 10.527532 26.272675 9.3912203 -4.0812984 -125.79727 0 146800 -125.79787 -125.79787 0.7374215 1.0327179 0.98890195 0.19064462 -125.79787 0 146900 -125.7979 -125.7979 -0.54584699 -2.388984 0.23033011 0.52111288 -125.7979 0 147000 -125.7979 -125.7979 0.77781471 -0.092760671 1.4897092 0.93649559 -125.7979 0 147100 -125.7979 -125.7979 -0.34589939 -0.39045102 -0.40496438 -0.24228278 -125.7979 0 147200 -125.7979 -125.7979 -0.0015363048 0.051144817 -0.024656269 -0.031097462 -125.7979 0 147300 -125.7979 -125.7979 -0.00017382201 -8.7649755e-05 -0.00025590359 -0.00017791268 -125.7979 0 147400 -125.7979 -125.7979 -2.1035985e-08 -8.8466511e-08 6.9887078e-10 2.4659687e-08 -125.7979 0 147500 -125.7979 -125.7979 5.3411562e-09 1.8928337e-08 8.1373663e-09 -1.1042235e-08 -125.7979 0 147600 -125.7979 -125.7979 2.8953191e-10 5.2433317e-10 -8.8465492e-11 4.3272804e-10 -125.7979 0 147605 -125.7979 -125.7979 -1.6660615e-09 -3.6756682e-09 -1.5944765e-09 2.7196001e-10 -125.7979 0 Loop time of 3.80087 on 1 procs for 926 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.793398636 -125.797902126 -125.797902126 Force two-norm initial, final = 0.98238 1.03964e-11 Force max component initial, final = 0.878307 9.05855e-12 Final line search alpha, max atom move = 1 9.05855e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.92 | 2.92 | 2.92 | 0.0 | 76.83 Neigh | 0.26024 | 0.26024 | 0.26024 | 0.0 | 6.85 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 4.08 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.04 Other | | 0.4636 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147605 -125.7017 -125.7017 192.01514 105.63809 -66.397837 536.80516 -125.7017 0 147700 -125.71105 -125.71105 -3.7699015 0.81889979 1.6287622 -13.757366 -125.71105 0 147800 -125.71121 -125.71121 -0.3181275 -0.28000487 -0.27951633 -0.3948613 -125.71121 0 147900 -125.71121 -125.71121 0.092599043 0.9446189 0.24541987 -0.91224164 -125.71121 0 148000 -125.71121 -125.71121 -0.011556689 -0.0075738156 -0.010886873 -0.016209378 -125.71121 0 148100 -125.71121 -125.71121 -6.4226663e-05 -0.00019514952 -0.00036117315 0.00036364268 -125.71121 0 148200 -125.71121 -125.71121 -6.8289744e-08 5.3909503e-08 1.1583319e-07 -3.7461193e-07 -125.71121 0 148300 -125.71121 -125.71121 -1.5430952e-09 -5.8116666e-10 -2.7487391e-09 -1.2993797e-09 -125.71121 0 148400 -125.71121 -125.71121 -2.3413426e-09 -3.7877097e-09 -4.8305192e-10 -2.753266e-09 -125.71121 0 148424 -125.71121 -125.71121 1.2695256e-09 1.2803361e-09 8.2439642e-10 1.7038444e-09 -125.71121 0 Loop time of 3.36909 on 1 procs for 819 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.701698511 -125.71121041 -125.71121041 Force two-norm initial, final = 1.39279 5.84585e-12 Force max component initial, final = 1.32305 4.19892e-12 Final line search alpha, max atom move = 1 4.19892e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5692 | 2.5692 | 2.5692 | 0.0 | 76.26 Neigh | 0.33099 | 0.33099 | 0.33099 | 0.0 | 9.82 Comm | 0.08745 | 0.08745 | 0.08745 | 0.0 | 2.60 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.03 Other | | 0.38 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48824 ave 48824 max 48824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48824 Ave neighs/atom = 420.897 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148424 -125.59734 -125.59734 230.00482 74.413101 -42.196073 657.79742 -125.59734 0 148500 -125.61051 -125.61051 2.2677063 2.1540866 1.7443058 2.9047264 -125.61051 0 148600 -125.61073 -125.61073 2.3488573 -0.028595703 0.65871929 6.4164484 -125.61073 0 148700 -125.61074 -125.61074 0.46357881 0.33839766 1.1179519 -0.065613069 -125.61074 0 148800 -125.61074 -125.61074 -0.026620008 -0.15468508 0.029200234 0.04562482 -125.61074 0 148900 -125.61074 -125.61074 -0.077672644 -0.1279508 -0.12897055 0.02390342 -125.61074 0 149000 -125.61074 -125.61074 -0.035262989 -0.033629291 -0.15240904 0.080249367 -125.61074 0 149100 -125.61074 -125.61074 -0.012632871 -0.032527143 -0.021283734 0.015912264 -125.61074 0 149200 -125.61074 -125.61074 0.053210264 0.060742979 0.049778959 0.049108855 -125.61074 0 149300 -125.61074 -125.61074 0.0043491231 0.0019002141 0.0039898476 0.0071573077 -125.61074 0 149400 -125.61074 -125.61074 2.3595353e-05 4.0342585e-05 5.4272092e-05 -2.3828618e-05 -125.61074 0 149500 -125.61074 -125.61074 -1.0418328e-07 -1.0558344e-07 -1.0274827e-07 -1.0421814e-07 -125.61074 0 149600 -125.61074 -125.61074 2.8193803e-09 1.6770328e-09 1.0835581e-11 6.7702726e-09 -125.61074 0 149700 -125.61074 -125.61074 1.9316033e-09 5.044843e-09 5.5604278e-10 1.9392424e-10 -125.61074 0 149707 -125.61074 -125.61074 3.9424262e-10 1.0681123e-10 1.0876698e-09 -1.1753157e-11 -125.61074 0 Loop time of 4.68915 on 1 procs for 1283 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.597336202 -125.610739948 -125.610739948 Force two-norm initial, final = 1.67697 3.36557e-12 Force max component initial, final = 1.622 2.68355e-12 Final line search alpha, max atom move = 1 2.68355e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6458 | 3.6458 | 3.6458 | 0.0 | 77.75 Neigh | 0.40873 | 0.40873 | 0.40873 | 0.0 | 8.72 Comm | 0.17128 | 0.17128 | 0.17128 | 0.0 | 3.65 Output | 0.0039401 | 0.0039401 | 0.0039401 | 0.0 | 0.08 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.03 Other | | 0.4578 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149707 -125.49255 -125.49255 239.43842 42.098159 -24.283631 700.50074 -125.49255 0 149800 -125.50708 -125.50708 -22.977754 -47.204157 -36.903285 15.174179 -125.50708 0 149900 -125.50732 -125.50732 0.228497 0.80506246 0.20804173 -0.3276132 -125.50732 0 150000 -125.50733 -125.50733 0.038302123 -0.35431061 -0.36099627 0.83021324 -125.50733 0 150100 -125.50733 -125.50733 -0.069502468 -0.086283729 -0.096714926 -0.025508749 -125.50733 0 150200 -125.50733 -125.50733 -0.005514765 -0.0092530041 -0.0022665972 -0.0050246936 -125.50733 0 150300 -125.50733 -125.50733 0.00017048248 0.00016280104 9.8627936e-05 0.00025001846 -125.50733 0 150400 -125.50733 -125.50733 -3.2604254e-06 1.3514501e-05 -1.4548916e-05 -8.7468612e-06 -125.50733 0 150500 -125.50733 -125.50733 1.3519415e-08 2.0206109e-08 6.8865266e-09 1.3465608e-08 -125.50733 0 150504 -125.50733 -125.50733 -9.494734e-09 1.312611e-08 -3.556192e-08 -6.0483917e-09 -125.50733 0 Loop time of 2.92044 on 1 procs for 797 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.492550727 -125.507329351 -125.507329351 Force two-norm initial, final = 1.77573 1.00571e-10 Force max component initial, final = 1.72828 8.77897e-11 Final line search alpha, max atom move = 1 8.77897e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0506 | 2.0506 | 2.0506 | 0.0 | 70.21 Neigh | 0.49067 | 0.49067 | 0.49067 | 0.0 | 16.80 Comm | 0.084426 | 0.084426 | 0.084426 | 0.0 | 2.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.03 Other | | 0.2936 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150504 -125.3944 -125.3944 230.42857 11.58169 -11.798361 691.50237 -125.3944 0 150600 -125.40827 -125.40827 0.18435837 -1.0630736 0.12087748 1.4952712 -125.40827 0 150700 -125.40848 -125.40848 0.46899885 0.76468128 0.18092767 0.46138759 -125.40848 0 150800 -125.40848 -125.40848 0.34008451 0.19720831 0.67003238 0.15301283 -125.40848 0 150900 -125.40848 -125.40848 -0.2518896 -0.24210887 -0.27609475 -0.23746518 -125.40848 0 151000 -125.40848 -125.40848 -0.11256036 -0.10793398 0.12926477 -0.35901186 -125.40848 0 151100 -125.40848 -125.40848 -0.0072655154 0.0022895585 0.02021525 -0.044301355 -125.40848 0 151200 -125.40848 -125.40848 -0.0076120935 0.014796022 -0.015504336 -0.022127966 -125.40848 0 151300 -125.40848 -125.40848 -4.077739e-07 -3.0159967e-06 1.7545482e-06 3.8126749e-08 -125.40848 0 151400 -125.40848 -125.40848 -3.6250084e-08 -1.2481061e-07 3.3515916e-08 -1.7455559e-08 -125.40848 0 151500 -125.40848 -125.40848 5.9696599e-09 -5.4380812e-09 8.5828373e-10 2.2488777e-08 -125.40848 0 151520 -125.40848 -125.40848 5.136619e-09 3.6533359e-09 6.046785e-09 5.7097362e-09 -125.40848 0 Loop time of 3.96653 on 1 procs for 1016 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.39440366 -125.40848183 -125.40848183 Force two-norm initial, final = 1.74899 2.85538e-11 Force max component initial, final = 1.70713 1.49362e-11 Final line search alpha, max atom move = 1 1.49362e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0607 | 3.0607 | 3.0607 | 0.0 | 77.16 Neigh | 0.34728 | 0.34728 | 0.34728 | 0.0 | 8.76 Comm | 0.20804 | 0.20804 | 0.20804 | 0.0 | 5.24 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.03 Other | | 0.3489 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48719 ave 48719 max 48719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48719 Ave neighs/atom = 419.991 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151520 -125.30619 -125.30619 213.55878 -2.5041695 -4.380647 647.56115 -125.30619 0 151600 -125.31816 -125.31816 -8.4758801 -0.30519984 -10.023591 -15.09885 -125.31816 0 151700 -125.31838 -125.31838 -2.1698452 -2.2920294 -2.3339959 -1.8835102 -125.31838 0 151800 -125.31838 -125.31838 -0.52546331 -0.16066166 -1.3027986 -0.11292968 -125.31838 0 151900 -125.31838 -125.31838 -0.0068200536 -0.4777266 0.21447474 0.2427917 -125.31838 0 152000 -125.31838 -125.31838 -0.041755837 0.051126481 -0.11101922 -0.065374775 -125.31838 0 152100 -125.31838 -125.31838 -0.0023258886 -0.0023752427 -0.0082629028 0.0036604798 -125.31838 0 152200 -125.31838 -125.31838 -0.00022121826 0.00099815039 -0.0018668551 0.00020504993 -125.31838 0 152300 -125.31838 -125.31838 -5.3620263e-07 -4.1459628e-07 -4.2009092e-07 -7.739207e-07 -125.31838 0 152369 -125.31838 -125.31838 -1.0377591e-08 -6.3717224e-09 -4.1498427e-08 1.6737377e-08 -125.31838 0 Loop time of 2.88066 on 1 procs for 849 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.306189507 -125.318380369 -125.318380369 Force two-norm initial, final = 1.63714 1.13721e-10 Force max component initial, final = 1.59963 1.02566e-10 Final line search alpha, max atom move = 1 1.02566e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0827 | 2.0827 | 2.0827 | 0.0 | 72.30 Neigh | 0.29121 | 0.29121 | 0.29121 | 0.0 | 10.11 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 3.69 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.04 Other | | 0.3993 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 117 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 : 152369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152369 -125.22898 -125.22898 190.08288 -14.459122 -0.28377296 584.99153 -125.22898 0 152400 -125.23804 -125.23804 22.114118 -21.812556 41.833486 46.321423 -125.23804 0 152500 -125.23878 -125.23878 4.773847 -6.846294 20.355657 0.81217842 -125.23878 0 152600 -125.23888 -125.23888 0.27876373 0.086895326 0.28807654 0.46131934 -125.23888 0 152700 -125.23888 -125.23888 0.25160598 0.26757382 0.35426016 0.13298395 -125.23888 0 152800 -125.23888 -125.23888 0.082472001 0.14379619 -0.081400334 0.18502015 -125.23888 0 152900 -125.23888 -125.23888 0.069832334 -0.069779608 0.028337453 0.25093916 -125.23888 0 153000 -125.23888 -125.23888 0.027031308 0.080450717 -0.0022123212 0.0028555287 -125.23888 0 153100 -125.23888 -125.23888 -0.003324791 -0.005065276 0.0087289457 -0.013638043 -125.23888 0 153200 -125.23888 -125.23888 -0.00012431251 -0.00022827515 -0.00011525166 -2.9410732e-05 -125.23888 0 153254 -125.23888 -125.23888 -4.9298036e-05 -1.4155291e-05 -7.3104821e-05 -6.0633996e-05 -125.23888 0 Loop time of 3.13423 on 1 procs for 885 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.228983843 -125.238880428 -125.238880428 Force two-norm initial, final = 1.47895 2.38298e-07 Force max component initial, final = 1.44593 1.80784e-07 Final line search alpha, max atom move = 1 1.80784e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3716 | 2.3716 | 2.3716 | 0.0 | 75.67 Neigh | 0.27414 | 0.27414 | 0.27414 | 0.0 | 8.75 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 4.05 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.03 Other | | 0.3601 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 131 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 : 153254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153254 -125.16306 -125.16306 162.90672 -21.564184 0.66123739 509.6231 -125.16306 0 153300 -125.17032 -125.17032 0.47438905 6.6715929 -4.6011838 -0.64724201 -125.17032 0 153400 -125.17059 -125.17059 -0.62327989 -1.6822505 -0.11262025 -0.07496891 -125.17059 0 153500 -125.17061 -125.17061 1.2490722 1.4367866 1.5479974 0.76243256 -125.17061 0 153600 -125.17061 -125.17061 0.22246264 0.33887784 0.18663081 0.14187928 -125.17061 0 153700 -125.17061 -125.17061 -0.007052053 0.055636318 -0.044411951 -0.032380526 -125.17061 0 153800 -125.17061 -125.17061 -0.00083907146 -0.0030378318 0.0050763536 -0.0045557362 -125.17061 0 153867 -125.17061 -125.17061 -4.5383571e-05 -0.00016055211 0.00018946572 -0.00016506433 -125.17061 0 Loop time of 2.09166 on 1 procs for 613 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.163061313 -125.170606698 -125.170606698 Force two-norm initial, final = 1.28914 2.53547e-06 Force max component initial, final = 1.26034 4.68773e-07 Final line search alpha, max atom move = 1 4.68773e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 68.58 Neigh | 0.3003 | 0.3003 | 0.3003 | 0.0 | 14.36 Comm | 0.062456 | 0.062456 | 0.062456 | 0.0 | 2.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Other | | 0.2935 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153867 -125.1078 -125.1078 135.9341 -25.413121 2.3810678 430.83437 -125.1078 0 153900 -125.11284 -125.11284 5.2298587 2.3610482 11.791015 1.5375126 -125.11284 0 154000 -125.11325 -125.11325 -0.74906893 0.9618151 -1.4470124 -1.7620095 -125.11325 0 154100 -125.11326 -125.11326 -2.5543553 -3.0429257 -1.5730955 -3.0470448 -125.11326 0 154200 -125.11327 -125.11327 0.35558819 0.42486007 1.0301543 -0.38824978 -125.11327 0 154300 -125.11327 -125.11327 0.0028177078 0.0041164367 -0.0020128051 0.0063494917 -125.11327 0 154400 -125.11327 -125.11327 -0.00035826448 -0.00040623601 -7.1312795e-05 -0.00059724464 -125.11327 0 154500 -125.11327 -125.11327 4.9917672e-05 3.9803554e-05 7.7550823e-05 3.2398639e-05 -125.11327 0 154600 -125.11327 -125.11327 -1.6921229e-06 -1.8470419e-06 -1.6807261e-06 -1.5486007e-06 -125.11327 0 154700 -125.11327 -125.11327 1.1502883e-08 1.5965726e-08 1.7865068e-08 6.7785432e-10 -125.11327 0 154704 -125.11327 -125.11327 -4.9100506e-09 3.9098187e-10 -7.7822492e-09 -7.3388846e-09 -125.11327 0 Loop time of 2.59838 on 1 procs for 837 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.1078033 -125.11326597 -125.11326597 Force two-norm initial, final = 1.09084 3.61345e-11 Force max component initial, final = 1.06602 1.92631e-11 Final line search alpha, max atom move = 1 1.92631e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9695 | 1.9695 | 1.9695 | 0.0 | 75.80 Neigh | 0.24626 | 0.24626 | 0.24626 | 0.0 | 9.48 Comm | 0.097035 | 0.097035 | 0.097035 | 0.0 | 3.73 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.04 Other | | 0.2844 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154704 -125.06268 -125.06268 109.91906 -26.374936 2.4402237 353.6919 -125.06268 0 154800 -125.06635 -125.06635 -6.1221889 -7.3380265 -8.4693907 -2.5591496 -125.06635 0 154900 -125.0664 -125.0664 -0.32484756 -0.15106166 0.079326552 -0.90280756 -125.0664 0 155000 -125.0664 -125.0664 -0.73932938 -0.55487478 -0.53997385 -1.1231395 -125.0664 0 155100 -125.0664 -125.0664 0.029871647 0.058983622 -0.33036876 0.36100008 -125.0664 0 155200 -125.0664 -125.0664 0.011964818 0.033419009 0.0036100349 -0.0011345905 -125.0664 0 155300 -125.0664 -125.0664 -0.0066138188 -0.0046558481 -0.0061714173 -0.0090141912 -125.0664 0 155367 -125.0664 -125.0664 0.0001802918 -0.0015236862 0.0016389608 0.00042560087 -125.0664 0 Loop time of 2.068 on 1 procs for 663 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.062675571 -125.066403707 -125.066403707 Force two-norm initial, final = 0.896456 5.67335e-06 Force max component initial, final = 0.875519 4.05834e-06 Final line search alpha, max atom move = 1 4.05834e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6037 | 1.6037 | 1.6037 | 0.0 | 77.55 Neigh | 0.2491 | 0.2491 | 0.2491 | 0.0 | 12.05 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 2.28 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.1671 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155367 -125.02714 -125.02714 85.575064 -23.154695 1.195966 278.68392 -125.02714 0 155400 -125.0293 -125.0293 1.8053183 6.8271438 -4.0367649 2.625576 -125.0293 0 155500 -125.02948 -125.02948 4.5545046 9.2293041 4.6823883 -0.24817854 -125.02948 0 155600 -125.02949 -125.02949 0.044745071 0.070236947 0.009288053 0.054710212 -125.02949 0 155700 -125.02949 -125.02949 -0.010776632 0.16421697 -0.38600134 0.18945447 -125.02949 0 155800 -125.02949 -125.02949 -0.042229081 0.045311102 -0.091661893 -0.080336452 -125.02949 0 155900 -125.02949 -125.02949 -6.9613337e-05 -0.00010669946 -0.00022142063 0.00011928008 -125.02949 0 156000 -125.02949 -125.02949 -1.2542942e-05 -1.053183e-05 -0.00010303587 7.5938878e-05 -125.02949 0 156100 -125.02949 -125.02949 -3.5863714e-08 2.4676301e-07 -3.5947131e-07 5.117165e-09 -125.02949 0 156200 -125.02949 -125.02949 3.4856434e-09 7.2407199e-09 3.0135868e-09 2.0262345e-10 -125.02949 0 156256 -125.02949 -125.02949 2.1512122e-10 8.6170459e-11 4.4491584e-11 5.1470161e-10 -125.02949 0 Loop time of 2.76478 on 1 procs for 889 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.027141144 -125.029491163 -125.029491163 Force two-norm initial, final = 0.70684 2.62073e-12 Force max component initial, final = 0.690094 1.27454e-12 Final line search alpha, max atom move = 1 1.27454e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.278 | 2.278 | 2.278 | 0.0 | 82.39 Neigh | 0.14102 | 0.14102 | 0.14102 | 0.0 | 5.10 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 4.31 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.04 Other | | 0.2252 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 156256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156256 -125.00071 -125.00071 62.929741 -18.946881 1.6986777 206.03742 -125.00071 0 156300 -125.00196 -125.00196 0.19820171 -3.2476312 3.7514586 0.09077769 -125.00196 0 156400 -125.00202 -125.00202 0.48765798 1.0831556 0.80888313 -0.42906478 -125.00202 0 156500 -125.00203 -125.00203 -0.0025240637 -0.055544097 0.049781445 -0.0018095395 -125.00203 0 156600 -125.00203 -125.00203 -0.0025344009 -0.0011219531 -0.00058826536 -0.0058929842 -125.00203 0 156696 -125.00203 -125.00203 6.0082973e-06 -0.00014626391 0.00017880417 -1.4515365e-05 -125.00203 0 Loop time of 1.78881 on 1 procs for 440 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.00071267 -125.002025729 -125.002025729 Force two-norm initial, final = 0.523088 7.63517e-07 Force max component initial, final = 0.510349 4.42979e-07 Final line search alpha, max atom move = 1 4.42979e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 70.65 Neigh | 0.24765 | 0.24765 | 0.24765 | 0.0 | 13.84 Comm | 0.061365 | 0.061365 | 0.061365 | 0.0 | 3.43 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.03 Other | | 0.2154 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156696 -124.98301 -124.98301 41.856043 -13.043783 0.43196899 138.17994 -124.98301 0 156700 -124.9831 -124.9831 -87.683662 -133.23463 -141.63575 11.819391 -124.9831 0 156800 -124.9836 -124.9836 -3.4947998 -2.4475009 -4.6238916 -3.413007 -124.9836 0 156900 -124.9836 -124.9836 -0.086423632 0.046745334 0.37870374 -0.68471997 -124.9836 0 157000 -124.9836 -124.9836 -0.032024975 -0.12926471 -0.023894555 0.057084335 -124.9836 0 157100 -124.9836 -124.9836 -0.0010312751 0.003982062 -0.0052991832 -0.001776704 -124.9836 0 157200 -124.9836 -124.9836 -0.0013890707 -0.0011612624 -0.0016097125 -0.0013962371 -124.9836 0 157300 -124.9836 -124.9836 -0.00021286171 -0.00044144227 -0.00013676227 -6.0380578e-05 -124.9836 0 157309 -124.9836 -124.9836 0.00039576209 0.0020574001 -0.0017807866 0.00091067277 -124.9836 0 Loop time of 2.72216 on 1 procs for 613 steps with 116 atoms 35.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.983005659 -124.983603859 -124.983603859 Force two-norm initial, final = 0.350815 7.37973e-06 Force max component initial, final = 0.342342 5.09805e-06 Final line search alpha, max atom move = 1 5.09805e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1249 | 2.1249 | 2.1249 | 0.0 | 78.06 Neigh | 0.22323 | 0.22323 | 0.22323 | 0.0 | 8.20 Comm | 0.10146 | 0.10146 | 0.10146 | 0.0 | 3.73 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.03 Other | | 0.2716 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 157309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157309 -124.97382 -124.97382 21.700732 -5.568463 0.27043367 70.400227 -124.97382 0 157400 -124.97398 -124.97398 -0.060861726 -0.49051891 0.25437983 0.053553903 -124.97398 0 157500 -124.97398 -124.97398 -0.060450391 -0.085142948 0.35490537 -0.45111359 -124.97398 0 157600 -124.97398 -124.97398 -0.0017596718 0.048321286 -0.021117914 -0.032482387 -124.97398 0 157700 -124.97398 -124.97398 0.00087249937 0.0038406818 -0.0013016114 7.8427653e-05 -124.97398 0 157798 -124.97398 -124.97398 0.00044898568 0.00050265339 0.00056235667 0.00028194699 -124.97398 0 Loop time of 1.78559 on 1 procs for 489 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.973817045 -124.973978864 -124.973978864 Force two-norm initial, final = 0.178653 2.00248e-06 Force max component initial, final = 0.174444 1.39355e-06 Final line search alpha, max atom move = 1 1.39355e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 77.60 Neigh | 0.11354 | 0.11354 | 0.11354 | 0.0 | 6.36 Comm | 0.047107 | 0.047107 | 0.047107 | 0.0 | 2.64 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.04 Other | | 0.2385 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 157798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157798 -124.97298 -124.97298 3.5453526 1.0489797 0.76676419 8.8203139 -124.97298 0 157800 -124.97299 -124.97299 -0.22576326 0.22833738 0.23611637 -1.1417435 -124.97299 0 157900 -124.97299 -124.97299 0.0051616359 0.0045595211 0.0047077945 0.006217592 -124.97299 0 158000 -124.97299 -124.97299 0.00043382605 0.00022365704 0.00058582178 0.00049199934 -124.97299 0 158100 -124.97299 -124.97299 0.0001649028 8.1766984e-05 0.00021940462 0.00019353678 -124.97299 0 158200 -124.97299 -124.97299 3.5997423e-09 -1.6112467e-07 2.2267803e-07 -5.075414e-08 -124.97299 0 158228 -124.97299 -124.97299 3.3256715e-09 -1.6716299e-08 -3.8602208e-08 6.5295521e-08 -124.97299 0 Loop time of 1.59711 on 1 procs for 430 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.972984878 -124.972987046 -124.972987046 Force two-norm initial, final = 0.0224338 1.94472e-10 Force max component initial, final = 0.0218574 1.61808e-10 Final line search alpha, max atom move = 1 1.61808e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 84.95 Neigh | 0.0069492 | 0.0069492 | 0.0069492 | 0.0 | 0.44 Comm | 0.05315 | 0.05315 | 0.05315 | 0.0 | 3.33 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.03 Other | | 0.1797 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 158228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158228 -124.98045 -124.98045 -15.2562 5.6412558 0.61758225 -52.027439 -124.98045 0 158300 -124.98054 -124.98054 0.2280146 0.24174813 0.19586402 0.24643166 -124.98054 0 158400 -124.98054 -124.98054 0.018543752 0.071303551 0.0092153751 -0.024887669 -124.98054 0 158500 -124.98054 -124.98054 0.03173732 -0.092602848 0.055193529 0.13262128 -124.98054 0 158600 -124.98054 -124.98054 0.0011956951 -0.0039494163 0.0060209223 0.0015155792 -124.98054 0 158700 -124.98054 -124.98054 4.634712e-06 3.3524366e-06 3.0228081e-06 7.5288914e-06 -124.98054 0 158800 -124.98054 -124.98054 5.1610519e-08 4.3623307e-08 5.7871229e-08 5.3337022e-08 -124.98054 0 158826 -124.98054 -124.98054 -3.8630428e-09 9.5022093e-09 -6.5064895e-10 -2.0440689e-08 -124.98054 0 Loop time of 2.01325 on 1 procs for 598 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.980446372 -124.980541753 -124.980541753 Force two-norm initial, final = 0.132527 5.63031e-11 Force max component initial, final = 0.128929 5.06542e-11 Final line search alpha, max atom move = 1 5.06542e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7165 | 1.7165 | 1.7165 | 0.0 | 85.26 Neigh | 0.071853 | 0.071853 | 0.071853 | 0.0 | 3.57 Comm | 0.03573 | 0.03573 | 0.03573 | 0.0 | 1.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.04 Other | | 0.1882 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 158826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158826 -124.99634 -124.99634 -35.792698 10.083184 -1.1922382 -116.26904 -124.99634 0 158900 -124.99679 -124.99679 -3.1994231 -1.4971884 -7.6575975 -0.44348338 -124.99679 0 159000 -124.9968 -124.9968 0.026945947 -0.018588932 0.049299093 0.05012768 -124.9968 0 159100 -124.9968 -124.9968 0.015610925 -0.25902246 -0.060659755 0.36651499 -124.9968 0 159200 -124.9968 -124.9968 0.00083112861 -0.012398133 0.015436455 -0.00054493613 -124.9968 0 159300 -124.9968 -124.9968 -4.4023277e-05 -0.0013180168 0.0004340155 0.00075193149 -124.9968 0 159400 -124.9968 -124.9968 1.6436049e-06 -1.6706193e-05 -1.264945e-05 3.4286458e-05 -124.9968 0 159500 -124.9968 -124.9968 -1.5216306e-06 -6.8818899e-06 2.4798335e-06 -1.6283554e-07 -124.9968 0 159535 -124.9968 -124.9968 2.7329147e-08 -6.8404471e-07 -1.0204299e-06 1.7864621e-06 -124.9968 0 Loop time of 2.41495 on 1 procs for 709 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.996344325 -124.996795867 -124.996795867 Force two-norm initial, final = 0.294976 5.50312e-09 Force max component initial, final = 0.28811 4.42677e-09 Final line search alpha, max atom move = 1 4.42677e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.011 | 2.011 | 2.011 | 0.0 | 83.27 Neigh | 0.10978 | 0.10978 | 0.10978 | 0.0 | 4.55 Comm | 0.080626 | 0.080626 | 0.080626 | 0.0 | 3.34 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.04 Other | | 0.2124 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 159535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159535 -125.02093 -125.02093 -55.774088 12.729742 -2.9488338 -177.10317 -125.02093 0 159600 -125.02196 -125.02196 6.03935 0.78661728 16.075131 1.2563017 -125.02196 0 159700 -125.02199 -125.02199 0.9411057 0.61493278 1.6072398 0.60114448 -125.02199 0 159800 -125.02199 -125.02199 0.022853021 0.19213833 0.0045513409 -0.12813061 -125.02199 0 159900 -125.022 -125.022 -0.01367854 -0.014730608 -0.011532925 -0.014772088 -125.022 0 160000 -125.022 -125.022 -0.044279825 -0.12076834 0.14136966 -0.15344079 -125.022 0 160100 -125.022 -125.022 0.00010691257 -0.00053185541 0.00077013198 8.2461143e-05 -125.022 0 160200 -125.022 -125.022 5.2768285e-07 5.4947878e-06 8.4142538e-06 -1.2325993e-05 -125.022 0 160216 -125.022 -125.022 7.1532105e-09 4.5541984e-07 1.8404488e-07 -6.180051e-07 -125.022 0 Loop time of 2.35944 on 1 procs for 681 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.020929389 -125.021995182 -125.021995182 Force two-norm initial, final = 0.448804 3.81301e-09 Force max component initial, final = 0.438797 1.53118e-09 Final line search alpha, max atom move = 1 1.53118e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.792 | 1.792 | 1.792 | 0.0 | 75.95 Neigh | 0.24066 | 0.24066 | 0.24066 | 0.0 | 10.20 Comm | 0.076939 | 0.076939 | 0.076939 | 0.0 | 3.26 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.04 Other | | 0.2488 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 160216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160216 -125.05459 -125.05459 -71.267636 20.373379 -0.73282647 -233.44346 -125.05459 0 160300 -125.05645 -125.05645 -1.1940729 4.1365826 -2.7309298 -4.9878714 -125.05645 0 160400 -125.05651 -125.05651 0.77958402 0.79877553 1.7175028 -0.17752628 -125.05651 0 160500 -125.05651 -125.05651 0.5088713 -0.0098058815 0.81370374 0.72271604 -125.05651 0 160600 -125.05651 -125.05651 0.015395172 -0.098232819 0.20960946 -0.065191125 -125.05651 0 160700 -125.05651 -125.05651 0.03648677 0.033565561 0.023380563 0.052514188 -125.05651 0 160800 -125.05651 -125.05651 0.00020813409 0.00060670347 0.00018345765 -0.00016575884 -125.05651 0 160900 -125.05651 -125.05651 1.2026178e-06 1.6507392e-06 2.0100001e-06 -5.2886035e-08 -125.05651 0 161000 -125.05651 -125.05651 -1.4088825e-08 3.0032179e-08 -3.3127131e-08 -3.9171524e-08 -125.05651 0 161085 -125.05651 -125.05651 -5.9294911e-10 -3.7757862e-09 2.8711083e-09 -8.7416944e-10 -125.05651 0 Loop time of 2.851 on 1 procs for 869 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 = -125.054590763 -125.056509992 -125.056509992 Force two-norm initial, final = 0.592443 1.44804e-11 Force max component initial, final = 0.578268 9.35033e-12 Final line search alpha, max atom move = 1 9.35033e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.23 | 2.23 | 2.23 | 0.0 | 78.22 Neigh | 0.20828 | 0.20828 | 0.20828 | 0.0 | 7.31 Comm | 0.096941 | 0.096941 | 0.096941 | 0.0 | 3.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.04 Other | | 0.3144 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161085 -125.09778 -125.09778 -93.014951 20.004324 -4.0985226 -294.95066 -125.09778 0 161100 -125.10029 -125.10029 -3.093793 -22.298296 -7.9631862 20.980103 -125.10029 0 161200 -125.1008 -125.1008 -5.2245473 -16.630272 -12.0069 12.963531 -125.1008 0 161300 -125.10087 -125.10087 -0.058723798 -0.040534067 -0.23240364 0.096766315 -125.10087 0 161400 -125.10087 -125.10087 0.16209058 0.054998698 0.18916674 0.24210629 -125.10087 0 161500 -125.10087 -125.10087 -0.036096664 -0.055420857 -0.041632035 -0.011237099 -125.10087 0 161600 -125.10087 -125.10087 -0.022828925 -0.017085156 -0.039092831 -0.012308787 -125.10087 0 161700 -125.10087 -125.10087 -0.012627743 -0.026180224 -0.003554258 -0.0081487485 -125.10087 0 161800 -125.10087 -125.10087 -0.0073259156 -0.010571737 -0.0055660621 -0.0058399479 -125.10087 0 161900 -125.10087 -125.10087 -7.5477123e-05 -0.00080078818 0.0006650962 -9.0739387e-05 -125.10087 0 162000 -125.10087 -125.10087 -8.0145628e-07 -8.8395878e-07 -1.1344689e-06 -3.8594116e-07 -125.10087 0 162100 -125.10087 -125.10087 8.3346351e-11 -4.3073518e-09 -7.5789317e-09 1.2136323e-08 -125.10087 0 162134 -125.10087 -125.10087 -1.7612606e-08 -5.2339243e-08 1.3968559e-08 -1.4467135e-08 -125.10087 0 Loop time of 3.25607 on 1 procs for 1049 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.097778439 -125.100865437 -125.100865437 Force two-norm initial, final = 0.747218 1.38975e-10 Force max component initial, final = 0.730432 1.29567e-10 Final line search alpha, max atom move = 1 1.29567e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5942 | 2.5942 | 2.5942 | 0.0 | 79.67 Neigh | 0.24511 | 0.24511 | 0.24511 | 0.0 | 7.53 Comm | 0.13634 | 0.13634 | 0.13634 | 0.0 | 4.19 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.04 Other | | 0.2789 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162134 -125.15105 -125.15105 -111.19216 20.672155 -2.3446881 -351.90393 -125.15105 0 162200 -125.15539 -125.15539 -2.0737273 -12.156027 6.8173818 -0.88253644 -125.15539 0 162300 -125.15555 -125.15555 -0.92222542 -1.0380084 0.38926955 -2.1179374 -125.15555 0 162400 -125.15555 -125.15555 0.10572702 0.18359356 -0.11226645 0.24585395 -125.15555 0 162500 -125.15555 -125.15555 -0.097724422 -0.26653579 -0.20581311 0.17917563 -125.15555 0 162600 -125.15555 -125.15555 0.021988033 0.014061338 0.011400996 0.040501766 -125.15555 0 162700 -125.15555 -125.15555 0.035175462 0.033013813 0.015758859 0.056753715 -125.15555 0 162800 -125.15555 -125.15555 -0.00078795696 -0.00045080793 -0.00087505842 -0.0010380045 -125.15555 0 162900 -125.15555 -125.15555 4.1669561e-06 0.00050288953 -0.0002157844 -0.00027460426 -125.15555 0 163000 -125.15555 -125.15555 3.1165272e-08 2.2598398e-08 3.5575661e-08 3.5321756e-08 -125.15555 0 163100 -125.15555 -125.15555 -1.6595122e-10 3.8831433e-10 -8.7947474e-10 -6.6932487e-12 -125.15555 0 163117 -125.15555 -125.15555 -1.0526403e-10 1.2245976e-09 -2.0799454e-09 5.3955565e-10 -125.15555 0 Loop time of 3.70248 on 1 procs for 983 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.151051061 -125.155553892 -125.155553892 Force two-norm initial, final = 0.890995 6.37977e-12 Force max component initial, final = 0.871172 5.14721e-12 Final line search alpha, max atom move = 1 5.14721e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9881 | 2.9881 | 2.9881 | 0.0 | 80.70 Neigh | 0.22809 | 0.22809 | 0.22809 | 0.0 | 6.16 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 3.30 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.03 Other | | 0.3624 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163117 -125.21489 -125.21489 -128.09907 20.502668 0.90354633 -405.70343 -125.21489 0 163200 -125.22087 -125.22087 10.088303 -10.632538 23.18822 17.709227 -125.22087 0 163300 -125.22105 -125.22105 -4.2324224 -7.1771037 -0.98428257 -4.5358811 -125.22105 0 163400 -125.22106 -125.22106 0.17757752 0.16809754 -0.099690212 0.46432523 -125.22106 0 163500 -125.22106 -125.22106 -0.00049897363 0.044870996 -0.027232685 -0.019135232 -125.22106 0 163600 -125.22106 -125.22106 0.0047744315 0.0057292133 -0.0070604155 0.015654497 -125.22106 0 163621 -125.22106 -125.22106 -0.0011085646 -0.0045812713 0.0012493611 6.2165138e-06 -125.22106 0 Loop time of 1.95385 on 1 procs for 504 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 = -125.214892046 -125.221062886 -125.221062886 Force two-norm initial, final = 1.02691 1.22826e-05 Force max component initial, final = 1.00394 1.13306e-05 Final line search alpha, max atom move = 1 1.13306e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 64.47 Neigh | 0.43202 | 0.43202 | 0.43202 | 0.0 | 22.11 Comm | 0.13012 | 0.13012 | 0.13012 | 0.0 | 6.66 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.1312 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163621 -125.28964 -125.28964 -146.58264 15.403864 2.076767 -457.22856 -125.28964 0 163700 -125.29748 -125.29748 -3.8414128 -5.7987971 -3.6600618 -2.0653797 -125.29748 0 163800 -125.29769 -125.29769 0.27812697 -0.56046184 1.3177004 0.077142371 -125.29769 0 163900 -125.2977 -125.2977 -0.046738236 -0.051098008 -0.02437289 -0.06474381 -125.2977 0 164000 -125.2977 -125.2977 -0.0033010069 0.024718825 -0.001889552 -0.032732294 -125.2977 0 164100 -125.2977 -125.2977 -0.0067325889 -0.0046440576 -0.0055714223 -0.0099822869 -125.2977 0 164200 -125.2977 -125.2977 -0.00011383001 -0.00011087963 0.00021578683 -0.00044639723 -125.2977 0 164213 -125.2977 -125.2977 1.8752035e-05 -6.9456175e-05 7.9572813e-06 0.000117755 -125.2977 0 Loop time of 2.24294 on 1 procs for 592 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.289640367 -125.297697671 -125.297697671 Force two-norm initial, final = 1.15663 7.33842e-07 Force max component initial, final = 1.13091 2.91259e-07 Final line search alpha, max atom move = 1 2.91259e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 69.90 Neigh | 0.38643 | 0.38643 | 0.38643 | 0.0 | 17.23 Comm | 0.087348 | 0.087348 | 0.087348 | 0.0 | 3.89 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.04 Other | | 0.2004 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164213 -125.37521 -125.37521 -166.59295 4.3324359 1.6330622 -505.74435 -125.37521 0 164300 -125.38499 -125.38499 -57.428296 -94.813742 -84.727685 7.2565395 -125.38499 0 164400 -125.38518 -125.38518 -0.67769945 -2.171869 1.4001464 -1.2613758 -125.38518 0 164500 -125.38518 -125.38518 -0.36560916 0.020670018 -0.3184879 -0.7990096 -125.38518 0 164600 -125.38518 -125.38518 -0.071440332 -0.14062163 -0.19303106 0.11933169 -125.38518 0 164700 -125.38518 -125.38518 -0.087099445 -0.018667777 -0.02953591 -0.21309465 -125.38518 0 164800 -125.38518 -125.38518 0.054150495 0.02703829 0.033457266 0.10195593 -125.38518 0 164900 -125.38518 -125.38518 -0.025169614 0.024674392 0.0050473971 -0.10523063 -125.38518 0 165000 -125.38518 -125.38518 0.071557384 0.066094423 0.073708168 0.074869563 -125.38518 0 165100 -125.38518 -125.38518 0.0050895556 -0.0049979864 0.0014854968 0.018781156 -125.38518 0 165200 -125.38518 -125.38518 0.02872697 0.014171379 0.044562048 0.027447482 -125.38518 0 165300 -125.38518 -125.38518 0.00047673112 0.00017313245 0.00046106421 0.00079599671 -125.38518 0 165400 -125.38518 -125.38518 2.3020014e-05 0.00011284002 9.0234497e-05 -0.00013401447 -125.38518 0 165500 -125.38518 -125.38518 2.1358732e-08 4.6000614e-08 2.8314829e-08 -1.0239247e-08 -125.38518 0 165600 -125.38518 -125.38518 -4.3321553e-09 7.5963941e-10 -8.752744e-09 -5.0033612e-09 -125.38518 0 165631 -125.38518 -125.38518 1.0607761e-10 -1.0619883e-09 2.5706408e-09 -1.1904197e-09 -125.38518 0 Loop time of 4.96046 on 1 procs for 1418 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.375213618 -125.385184784 -125.385184784 Force two-norm initial, final = 1.27848 8.74377e-12 Force max component initial, final = 1.25023 6.35146e-12 Final line search alpha, max atom move = 1 6.35146e-12 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8051 | 3.8051 | 3.8051 | 0.0 | 76.71 Neigh | 0.40432 | 0.40432 | 0.40432 | 0.0 | 8.15 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 3.89 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.04 Other | | 0.5559 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 170 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165631 -125.47031 -125.47031 -179.61217 -7.5907803 7.3028667 -538.5486 -125.47031 0 165700 -125.48162 -125.48162 27.762668 27.749452 45.035342 10.50321 -125.48162 0 165800 -125.4819 -125.4819 0.27572131 0.37970959 0.31663153 0.13082281 -125.4819 0 165900 -125.48191 -125.48191 -0.60850527 -1.180151 0.97908122 -1.6244461 -125.48191 0 166000 -125.48191 -125.48191 -0.050751557 -0.24048 0.084023412 0.004201914 -125.48191 0 166100 -125.48191 -125.48191 0.0068820749 -0.015757614 0.017644587 0.018759252 -125.48191 0 166159 -125.48191 -125.48191 0.012989395 0.0053170985 0.016907444 0.016743643 -125.48191 0 Loop time of 1.85333 on 1 procs for 528 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 = -125.470308791 -125.48190813 -125.48190813 Force two-norm initial, final = 1.36179 6.19028e-05 Force max component initial, final = 1.33054 4.17484e-05 Final line search alpha, max atom move = 1 4.17484e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 69.52 Neigh | 0.2506 | 0.2506 | 0.2506 | 0.0 | 13.52 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 5.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.04 Other | | 0.2081 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166159 -125.57197 -125.57197 -189.4574 -27.380238 13.941196 -554.93316 -125.57197 0 166200 -125.58362 -125.58362 -10.347914 -1.7464074 -32.89468 3.5973448 -125.58362 0 166300 -125.58444 -125.58444 -0.54171169 -1.1351767 -0.7547087 0.26475032 -125.58444 0 166400 -125.58446 -125.58446 0.055931369 0.17848479 -0.67189191 0.66120122 -125.58446 0 166500 -125.58446 -125.58446 -0.55573047 -1.0716824 -0.25441592 -0.34109309 -125.58446 0 166600 -125.58447 -125.58447 -0.0034216676 -0.10042977 0.036366623 0.053798141 -125.58447 0 166700 -125.58447 -125.58447 -0.0072187159 0.022617782 -0.024905206 -0.019368723 -125.58447 0 166744 -125.58447 -125.58447 -0.0057449995 -0.00192647 -0.0092569139 -0.0060516148 -125.58447 0 Loop time of 2.38505 on 1 procs for 585 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.571973114 -125.584465224 -125.584465224 Force two-norm initial, final = 1.40487 3.61271e-05 Force max component initial, final = 1.37018 2.28429e-05 Final line search alpha, max atom move = 1 2.28429e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5873 | 1.5873 | 1.5873 | 0.0 | 66.55 Neigh | 0.44312 | 0.44312 | 0.44312 | 0.0 | 18.58 Comm | 0.12914 | 0.12914 | 0.12914 | 0.0 | 5.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.2244 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 184 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166744 -125.6743 -125.6743 -184.55808 -49.869911 28.970714 -532.77504 -125.6743 0 166800 -125.68551 -125.68551 8.5718629 13.058952 12.582835 0.073802109 -125.68551 0 166900 -125.68607 -125.68607 -2.2596747 -1.5968132 -8.1832197 3.0010087 -125.68607 0 167000 -125.6861 -125.6861 0.68761951 0.93699515 0.66634823 0.45951515 -125.6861 0 167100 -125.6861 -125.6861 0.010332261 0.024071772 0.0278909 -0.020965891 -125.6861 0 167200 -125.6861 -125.6861 -0.00082600146 -0.019299735 0.068510015 -0.051688284 -125.6861 0 167300 -125.6861 -125.6861 -0.00036183504 -0.0062481047 0.012957409 -0.0077948099 -125.6861 0 167400 -125.6861 -125.6861 -0.02100016 -0.064486986 -0.0051625678 0.0066490732 -125.6861 0 167500 -125.6861 -125.6861 0.00063185076 -0.0018042922 0.0011626014 0.0025372431 -125.6861 0 167600 -125.6861 -125.6861 0.0012036256 0.00053428726 0.0010162722 0.0020603174 -125.6861 0 167671 -125.6861 -125.6861 -1.4278963e-06 4.1954919e-06 2.3158632e-06 -1.0795044e-05 -125.6861 0 Loop time of 3.347 on 1 procs for 927 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.674295568 -125.686100215 -125.686100215 Force two-norm initial, final = 1.35494 1.14354e-07 Force max component initial, final = 1.31465 2.87961e-08 Final line search alpha, max atom move = 1 2.87961e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5032 | 2.5032 | 2.5032 | 0.0 | 74.79 Neigh | 0.34789 | 0.34789 | 0.34789 | 0.0 | 10.39 Comm | 0.18727 | 0.18727 | 0.18727 | 0.0 | 5.60 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.04 Other | | 0.3071 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167671 -125.76756 -125.76756 -168.38634 -78.751249 47.239121 -473.6469 -125.76756 0 167700 -125.77586 -125.77586 -14.838868 21.690103 5.0043893 -71.211098 -125.77586 0 167800 -125.77679 -125.77679 -4.154918 -0.26599913 -13.81945 1.6206951 -125.77679 0 167900 -125.77681 -125.77681 0.0839549 -0.32666177 -0.20916536 0.78769183 -125.77681 0 168000 -125.77681 -125.77681 -0.43007076 0.051979123 -0.65039358 -0.69179782 -125.77681 0 168100 -125.77681 -125.77681 -0.097290687 -0.16273549 -0.2300744 0.10093783 -125.77681 0 168200 -125.77681 -125.77681 0.0065210347 -0.029148743 0.16221193 -0.11350009 -125.77681 0 168300 -125.77681 -125.77681 0.078130428 0.25251699 0.12248947 -0.14061518 -125.77681 0 168400 -125.77681 -125.77681 -0.1081712 -0.092266026 -0.32536489 0.093117311 -125.77681 0 168500 -125.77681 -125.77681 -0.0008590495 -0.012457477 0.0070757759 0.0028045522 -125.77681 0 168600 -125.77681 -125.77681 -0.00028464164 -0.00015557359 -0.00027969833 -0.00041865299 -125.77681 0 168700 -125.77681 -125.77681 -3.2779939e-08 1.1314431e-07 -1.5658228e-07 -5.4901852e-08 -125.77681 0 168800 -125.77681 -125.77681 6.3788237e-09 -2.1628597e-07 2.5431275e-07 -1.8890305e-08 -125.77681 0 168817 -125.77681 -125.77681 -6.3687609e-11 4.0136043e-10 1.694027e-10 -7.6182596e-10 -125.77681 0 Loop time of 3.89514 on 1 procs for 1146 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 = -125.76755682 -125.77680969 -125.77680969 Force two-norm initial, final = 1.2188 3.24763e-12 Force max component initial, final = 1.16808 1.87898e-12 Final line search alpha, max atom move = 1 1.87898e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.075 | 3.075 | 3.075 | 0.0 | 78.94 Neigh | 0.33038 | 0.33038 | 0.33038 | 0.0 | 8.48 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 2.93 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.04 Other | | 0.3739 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 149 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168817 -125.83937 -125.83937 -127.40379 -105.8118 74.417662 -350.81724 -125.83937 0 168900 -125.84438 -125.84438 1.3775242 1.0261244 4.3768202 -1.2703721 -125.84438 0 169000 -125.84449 -125.84449 -0.12406434 0.51107324 -0.33962619 -0.54364007 -125.84449 0 169100 -125.84449 -125.84449 0.23557636 0.30406024 0.21828904 0.18437979 -125.84449 0 169200 -125.84449 -125.84449 0.27628573 -0.3859726 0.18710046 1.0277293 -125.84449 0 169300 -125.84449 -125.84449 -0.11176086 -0.06238672 -0.22222652 -0.050669329 -125.84449 0 169400 -125.84449 -125.84449 -0.037582993 -0.0027803996 -0.075764263 -0.034204316 -125.84449 0 169500 -125.84449 -125.84449 -0.0034049874 0.023970106 -0.012157602 -0.022027466 -125.84449 0 169600 -125.84449 -125.84449 0.00018320401 0.00018930512 0.00013321078 0.00022709614 -125.84449 0 169700 -125.84449 -125.84449 8.086464e-06 1.4498616e-05 7.4096525e-06 2.3511231e-06 -125.84449 0 169800 -125.84449 -125.84449 6.3041987e-08 1.665732e-07 -7.7840664e-10 2.3331168e-08 -125.84449 0 169900 -125.84449 -125.84449 -5.1237648e-08 -6.6234176e-08 -5.8083077e-08 -2.9395689e-08 -125.84449 0 169925 -125.84449 -125.84449 -4.507325e-09 -7.0070845e-09 -8.2457026e-09 1.7308122e-09 -125.84449 0 Loop time of 3.69181 on 1 procs for 1108 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 = -125.839368637 -125.844491758 -125.844491758 Force two-norm initial, final = 0.943108 2.70498e-11 Force max component initial, final = 0.86473 2.03145e-11 Final line search alpha, max atom move = 1 2.03145e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8423 | 2.8423 | 2.8423 | 0.0 | 76.99 Neigh | 0.28812 | 0.28812 | 0.28812 | 0.0 | 7.80 Comm | 0.14331 | 0.14331 | 0.14331 | 0.0 | 3.88 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.04 Other | | 0.4163 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169925 -125.8785 -125.8785 -73.794774 -130.38931 99.654861 -190.64987 -125.8785 0 170000 -125.87993 -125.87993 3.1244913 9.3252195 2.1686937 -2.1204392 -125.87993 0 170100 -125.87996 -125.87996 -0.10647221 -0.21090529 -0.11245696 0.0039456294 -125.87996 0 170200 -125.87996 -125.87996 -0.19728465 -0.23642925 -0.36455443 0.0091297399 -125.87996 0 170300 -125.87996 -125.87996 -0.10592775 -0.10028279 -0.02314375 -0.19435672 -125.87996 0 170400 -125.87996 -125.87996 -0.012265787 -0.0050593426 -0.018426057 -0.013311962 -125.87996 0 170401 -125.87996 -125.87996 0.0012535386 0.0052761199 -0.00046252868 -0.0010529755 -125.87996 0 Loop time of 1.64721 on 1 procs for 476 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.878500596 -125.879963869 -125.879963869 Force two-norm initial, final = 0.629067 1.43889e-05 Force max component initial, final = 0.469767 1.30003e-05 Final line search alpha, max atom move = 1 1.30003e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 71.55 Neigh | 0.20639 | 0.20639 | 0.20639 | 0.0 | 12.53 Comm | 0.073832 | 0.073832 | 0.073832 | 0.0 | 4.48 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.1876 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 170401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170401 -125.88164 -125.88164 -4.3230765 -131.52762 125.84849 -7.2900938 -125.88164 0 170500 -125.88172 -125.88172 0.001735925 0.0060262002 -0.00059630945 -0.0002221156 -125.88172 0 170600 -125.88172 -125.88172 -0.00062346274 -0.00085789742 -0.00038202448 -0.00063046634 -125.88172 0 170700 -125.88172 -125.88172 0.00017557096 0.00025912864 -0.00017148222 0.00043906646 -125.88172 0 170800 -125.88172 -125.88172 4.3327055e-08 -1.6460065e-08 1.8453152e-07 -3.8090287e-08 -125.88172 0 170900 -125.88172 -125.88172 1.2931429e-08 1.2199557e-09 5.8393513e-09 3.1734981e-08 -125.88172 0 170919 -125.88172 -125.88172 3.4188036e-09 6.5413928e-09 8.3123039e-09 -4.5972861e-09 -125.88172 0 Loop time of 1.03985 on 1 procs for 518 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 = -125.881643892 -125.881723177 -125.881723177 Force two-norm initial, final = 0.448839 2.94118e-11 Force max component initial, final = 0.324027 2.04727e-11 Final line search alpha, max atom move = 1 2.04727e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86001 | 0.86001 | 0.86001 | 0.0 | 82.71 Neigh | 0.0050807 | 0.0050807 | 0.0050807 | 0.0 | 0.49 Comm | 0.051048 | 0.051048 | 0.051048 | 0.0 | 4.91 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.123 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 170919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170919 -125.84877 -125.84877 69.887217 14.154982 13.693468 181.8132 -125.84877 0 171000 -125.84995 -125.84995 6.0029551 0.83137413 11.626797 5.5506941 -125.84995 0 171100 -125.84996 -125.84996 0.85090301 0.069086328 0.89305098 1.5905717 -125.84996 0 171200 -125.84996 -125.84996 0.078700099 0.078301329 0.10674433 0.051054639 -125.84996 0 171300 -125.84996 -125.84996 -0.20879026 -0.12894102 -0.21752774 -0.27990202 -125.84996 0 171400 -125.84996 -125.84996 -0.0022336885 -0.0057360678 -0.010441009 0.009476011 -125.84996 0 171500 -125.84996 -125.84996 6.4281572e-05 0.00014501146 5.1068264e-05 -3.2350098e-06 -125.84996 0 171600 -125.84996 -125.84996 -2.5554951e-06 -1.3851567e-06 -4.8680452e-06 -1.4132835e-06 -125.84996 0 171700 -125.84996 -125.84996 -1.2771547e-07 -1.4096321e-07 -1.6313123e-07 -7.9051972e-08 -125.84996 0 171748 -125.84996 -125.84996 5.8390704e-09 7.8844999e-09 6.0555282e-09 3.5771832e-09 -125.84996 0 Loop time of 2.53989 on 1 procs for 829 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.848772177 -125.849960256 -125.849960256 Force two-norm initial, final = 0.462302 4.88583e-11 Force max component initial, final = 0.447904 1.94274e-11 Final line search alpha, max atom move = 1 1.94274e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1042 | 2.1042 | 2.1042 | 0.0 | 82.85 Neigh | 0.12479 | 0.12479 | 0.12479 | 0.0 | 4.91 Comm | 0.090641 | 0.090641 | 0.090641 | 0.0 | 3.57 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.04 Other | | 0.219 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 171748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171748 -125.81752 -125.81752 64.461211 -113.60266 127.48753 179.49876 -125.81752 0 171800 -125.8187 -125.8187 -0.6588085 -0.34529887 -0.96383929 -0.66728734 -125.8187 0 171900 -125.81876 -125.81876 0.13519808 0.44829241 0.096641844 -0.13934002 -125.81876 0 172000 -125.81876 -125.81876 0.0419142 -0.04831437 -0.38480772 0.55886469 -125.81876 0 172100 -125.81876 -125.81876 -0.00074434984 -0.00046036631 -0.00099808516 -0.00077459803 -125.81876 0 172200 -125.81876 -125.81876 -5.869701e-07 -1.0354706e-05 2.1339649e-05 -1.2745853e-05 -125.81876 0 172300 -125.81876 -125.81876 -6.9935965e-08 -1.2014384e-07 -7.3935254e-08 -1.5728806e-08 -125.81876 0 172400 -125.81876 -125.81876 -2.0131877e-08 -1.5587163e-08 -3.2011868e-08 -1.27966e-08 -125.81876 0 172500 -125.81876 -125.81876 4.7747056e-10 4.2722e-10 1.0263829e-09 -2.1191283e-11 -125.81876 0 172523 -125.81876 -125.81876 2.1178363e-10 3.6285485e-10 1.0804559e-10 1.6445045e-10 -125.81876 0 Loop time of 2.4263 on 1 procs for 775 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.81752345 -125.818761241 -125.818761241 Force two-norm initial, final = 0.619227 1.35206e-12 Force max component initial, final = 0.442276 8.94413e-13 Final line search alpha, max atom move = 1 8.94413e-13 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9911 | 1.9911 | 1.9911 | 0.0 | 82.06 Neigh | 0.1324 | 0.1324 | 0.1324 | 0.0 | 5.46 Comm | 0.084449 | 0.084449 | 0.084449 | 0.0 | 3.48 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.2172 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 172523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172523 -125.7721 -125.7721 93.264437 -100.60305 122.19308 258.20328 -125.7721 0 172600 -125.77446 -125.77446 -1.4788911 2.7401382 -3.705679 -3.4711326 -125.77446 0 172700 -125.77451 -125.77451 0.6379812 0.60277871 0.62014637 0.69101852 -125.77451 0 172800 -125.77451 -125.77451 -0.070649802 0.0093010751 -0.32738488 0.10613439 -125.77451 0 172900 -125.77451 -125.77451 -0.20823504 -0.0029678495 -0.49220877 -0.1295285 -125.77451 0 173000 -125.77451 -125.77451 0.00642993 0.05571483 0.064701387 -0.10112643 -125.77451 0 173100 -125.77451 -125.77451 -0.022055414 -0.040291391 -0.013769969 -0.012104884 -125.77451 0 173200 -125.77451 -125.77451 0.0068032755 0.018412093 0.015893572 -0.013895839 -125.77451 0 173300 -125.77451 -125.77451 0.0037784434 -0.0027994403 0.0023334655 0.011801305 -125.77451 0 173400 -125.77451 -125.77451 0.00061263321 -0.0028572922 -0.0042045274 0.0088997193 -125.77451 0 173500 -125.77451 -125.77451 0.0030257223 0.0007063412 0.00022500059 0.0081458252 -125.77451 0 173600 -125.77451 -125.77451 -0.0014583575 -0.0013750678 -0.0014873134 -0.0015126913 -125.77451 0 173650 -125.77451 -125.77451 -1.6148903e-06 -1.0250641e-05 -1.4045421e-05 1.9451391e-05 -125.77451 0 Loop time of 3.40181 on 1 procs for 1127 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.772099708 -125.774509521 -125.774509521 Force two-norm initial, final = 0.76103 1.044e-07 Force max component initial, final = 0.636302 4.79319e-08 Final line search alpha, max atom move = 1 4.79319e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.826 | 2.826 | 2.826 | 0.0 | 83.07 Neigh | 0.12244 | 0.12244 | 0.12244 | 0.0 | 3.60 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 3.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.04 Other | | 0.3446 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 173650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173650 -125.7241 -125.7241 103.58336 -83.34428 110.94349 283.15086 -125.7241 0 173700 -125.72677 -125.72677 2.2611865 4.6266281 -3.290713 5.4476445 -125.72677 0 173800 -125.72689 -125.72689 0.64141704 0.21452023 2.781178 -1.0714471 -125.72689 0 173900 -125.72689 -125.72689 0.8969976 2.0183644 0.31564136 0.35698706 -125.72689 0 174000 -125.72689 -125.72689 -0.021046548 -0.017969887 -0.0014645251 -0.043705233 -125.72689 0 174100 -125.72689 -125.72689 0.0013775513 0.0038637847 -0.0023253282 0.0025941973 -125.72689 0 174200 -125.72689 -125.72689 6.1636086e-06 -3.7795217e-05 -2.3460747e-05 7.9746789e-05 -125.72689 0 174269 -125.72689 -125.72689 -5.6899792e-06 -2.7008522e-06 -6.2032504e-06 -8.1658349e-06 -125.72689 0 Loop time of 2.09732 on 1 procs for 619 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.724095049 -125.726889068 -125.726889068 Force two-norm initial, final = 0.793799 2.6307e-08 Force max component initial, final = 0.697943 2.0127e-08 Final line search alpha, max atom move = 1 2.0127e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5606 | 1.5606 | 1.5606 | 0.0 | 74.41 Neigh | 0.25278 | 0.25278 | 0.25278 | 0.0 | 12.05 Comm | 0.1033 | 0.1033 | 0.1033 | 0.0 | 4.93 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.04 Other | | 0.1798 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174269 -125.68002 -125.68002 95.76739 -69.444833 92.350938 264.39607 -125.68002 0 174300 -125.6822 -125.6822 -6.2618986 3.4863254 -18.829089 -3.4429325 -125.6822 0 174400 -125.68243 -125.68243 -0.89146261 -1.8758183 0.68778531 -1.4863548 -125.68243 0 174500 -125.68244 -125.68244 -0.26047416 -0.12749621 0.73929619 -1.3932225 -125.68244 0 174600 -125.68244 -125.68244 0.18929171 0.091149573 0.39298359 0.083741972 -125.68244 0 174700 -125.68244 -125.68244 0.01488193 0.0085170383 0.026576374 0.0095523775 -125.68244 0 174800 -125.68244 -125.68244 0.0006114807 0.00090686925 -0.00043239198 0.0013599648 -125.68244 0 174900 -125.68244 -125.68244 -0.00059774807 -0.00052892475 -0.00077098043 -0.00049333904 -125.68244 0 175000 -125.68244 -125.68244 8.7750063e-09 -9.1322219e-07 8.172942e-07 1.2225301e-07 -125.68244 0 175100 -125.68244 -125.68244 -1.5954935e-09 -4.6976179e-09 -4.8598952e-09 4.7710326e-09 -125.68244 0 175111 -125.68244 -125.68244 1.908606e-09 -1.0875037e-09 2.5514747e-09 4.2618471e-09 -125.68244 0 Loop time of 2.94912 on 1 procs for 842 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.680019336 -125.682444418 -125.682444418 Force two-norm initial, final = 0.727115 2.2651e-11 Force max component initial, final = 0.651886 1.05074e-11 Final line search alpha, max atom move = 1 1.05074e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3889 | 2.3889 | 2.3889 | 0.0 | 81.01 Neigh | 0.21466 | 0.21466 | 0.21466 | 0.0 | 7.28 Comm | 0.074642 | 0.074642 | 0.074642 | 0.0 | 2.53 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.04 Other | | 0.2695 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175111 -125.64339 -125.64339 81.778636 -51.097443 73.634222 222.79913 -125.64339 0 175200 -125.6451 -125.6451 2.0101723 1.7551899 -0.19090224 4.4662292 -125.6451 0 175300 -125.64512 -125.64512 -0.13578159 -0.13221493 -0.1330743 -0.14205552 -125.64512 0 175400 -125.64512 -125.64512 0.1271739 0.9739153 -0.30431882 -0.28807478 -125.64512 0 175500 -125.64512 -125.64512 -0.0010119446 -0.0033976069 0.00027755274 8.4220373e-05 -125.64512 0 175555 -125.64512 -125.64512 0.00020521646 -0.00047195328 -0.00030272193 0.0013903246 -125.64512 0 Loop time of 1.59511 on 1 procs for 444 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 = -125.64339186 -125.645124711 -125.645124711 Force two-norm initial, final = 0.605468 6.94863e-06 Force max component initial, final = 0.549461 3.42868e-06 Final line search alpha, max atom move = 1 3.42868e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 73.27 Neigh | 0.20349 | 0.20349 | 0.20349 | 0.0 | 12.76 Comm | 0.050963 | 0.050963 | 0.050963 | 0.0 | 3.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.04 Other | | 0.1711 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 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 : 175555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175555 -125.61616 -125.61616 60.686084 -36.698019 51.493856 167.26241 -125.61616 0 175600 -125.61707 -125.61707 1.3205722 -6.5427236 -3.0329923 13.537432 -125.61707 0 175700 -125.61713 -125.61713 0.97921975 0.83885214 1.2418997 0.85690737 -125.61713 0 175800 -125.61713 -125.61713 -0.030810374 -0.042025849 -0.025106607 -0.025298668 -125.61713 0 175900 -125.61713 -125.61713 0.0051360816 0.035167159 0.0031170243 -0.022875939 -125.61713 0 176000 -125.61713 -125.61713 -0.004578633 -0.0027084744 0.0027189966 -0.013746421 -125.61713 0 176100 -125.61713 -125.61713 -0.00024669042 -0.00019729895 -0.00038531795 -0.00015745438 -125.61713 0 176200 -125.61713 -125.61713 -2.7244861e-07 -4.6858788e-08 1.0158353e-06 -1.7863223e-06 -125.61713 0 176300 -125.61713 -125.61713 -1.2414708e-07 -4.7493411e-07 4.3022297e-07 -3.2773011e-07 -125.61713 0 176400 -125.61713 -125.61713 3.6261558e-10 4.2751671e-10 6.3386105e-10 2.6468994e-11 -125.61713 0 176405 -125.61713 -125.61713 3.4544336e-11 -4.1551058e-10 -8.5901539e-11 6.0504513e-10 -125.61713 0 Loop time of 3.12662 on 1 procs for 850 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 = -125.616161186 -125.617132029 -125.617132029 Force two-norm initial, final = 0.450923 3.63624e-12 Force max component initial, final = 0.412588 1.49244e-12 Final line search alpha, max atom move = 1 1.49244e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4649 | 2.4649 | 2.4649 | 0.0 | 78.84 Neigh | 0.25935 | 0.25935 | 0.25935 | 0.0 | 8.29 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 4.37 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.04 Other | | 0.2643 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176405 -125.59918 -125.59918 37.260693 -23.427839 30.890613 104.31931 -125.59918 0 176500 -125.59956 -125.59956 -1.0048298 -0.44057949 -0.65309262 -1.9208173 -125.59956 0 176600 -125.59957 -125.59957 -1.6525208 -0.6483636 -3.3384573 -0.97074149 -125.59957 0 176700 -125.59957 -125.59957 0.0020329776 0.0028496695 0.0021836281 0.0010656352 -125.59957 0 176800 -125.59957 -125.59957 2.2962401e-05 0.00069054752 -0.00094119774 0.00031953742 -125.59957 0 176900 -125.59957 -125.59957 -1.825472e-07 -3.0061705e-07 4.3551419e-08 -2.9057596e-07 -125.59957 0 176965 -125.59957 -125.59957 1.8599564e-09 4.0601416e-09 2.6439969e-09 -1.1242693e-09 -125.59957 0 Loop time of 2.12516 on 1 procs for 560 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.599183927 -125.599566864 -125.599566864 Force two-norm initial, final = 0.280699 2.02367e-11 Force max component initial, final = 0.257368 1.00181e-11 Final line search alpha, max atom move = 1 1.00181e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6538 | 1.6538 | 1.6538 | 0.0 | 77.82 Neigh | 0.17841 | 0.17841 | 0.17841 | 0.0 | 8.40 Comm | 0.081548 | 0.081548 | 0.081548 | 0.0 | 3.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.04 Other | | 0.2105 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 176965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176965 -125.59289 -125.59289 14.243076 -8.4172428 11.647757 39.498713 -125.59289 0 177000 -125.59295 -125.59295 0.42682907 -2.9102253 3.5952627 0.59544973 -125.59295 0 177100 -125.59295 -125.59295 -0.2032376 -0.38411132 -0.63513526 0.40953379 -125.59295 0 177200 -125.59295 -125.59295 -0.0060102029 0.13495122 -0.041410868 -0.11157096 -125.59295 0 177300 -125.59295 -125.59295 0.0029723171 0.088212992 -0.082567993 0.0032719519 -125.59295 0 177400 -125.59295 -125.59295 -0.0035175331 -0.0038413769 -0.0032160208 -0.0034952016 -125.59295 0 177500 -125.59295 -125.59295 3.5235966e-07 -9.5589377e-07 -1.5222948e-06 3.5352676e-06 -125.59295 0 177592 -125.59295 -125.59295 -1.8957623e-07 -4.1773027e-07 1.3901036e-07 -2.9000877e-07 -125.59295 0 Loop time of 2.22222 on 1 procs for 627 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.592894993 -125.592950983 -125.592950983 Force two-norm initial, final = 0.106047 1.30694e-09 Force max component initial, final = 0.0974578 1.03074e-09 Final line search alpha, max atom move = 1 1.03074e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8163 | 1.8163 | 1.8163 | 0.0 | 81.73 Neigh | 0.035473 | 0.035473 | 0.035473 | 0.0 | 1.60 Comm | 0.10975 | 0.10975 | 0.10975 | 0.0 | 4.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.04 Other | | 0.2597 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 177592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177592 -125.59738 -125.59738 -6.9652389 6.0687791 -4.084365 -22.880131 -125.59738 0 177600 -125.59739 -125.59739 4.4945495 4.9869166 6.3369832 2.1597486 -125.59739 0 177700 -125.5974 -125.5974 0.078424271 0.20998283 0.013674641 0.011615336 -125.5974 0 177800 -125.5974 -125.5974 -0.055483648 -0.077731408 -0.093674104 0.004954569 -125.5974 0 177900 -125.5974 -125.5974 -0.0049723452 -0.012412569 0.0071516069 -0.0096560734 -125.5974 0 178000 -125.5974 -125.5974 1.7069241e-05 0.00012057202 7.9043934e-05 -0.00014840823 -125.5974 0 178100 -125.5974 -125.5974 -3.4547185e-07 -4.0924968e-07 -5.5092137e-07 -7.6244506e-08 -125.5974 0 178200 -125.5974 -125.5974 1.1513746e-08 1.4025558e-08 3.102208e-09 1.7413473e-08 -125.5974 0 178226 -125.5974 -125.5974 -8.6754128e-10 -7.5173412e-10 -8.4219638e-10 -1.0086933e-09 -125.5974 0 Loop time of 1.79256 on 1 procs for 634 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 = -125.597376396 -125.597397196 -125.597397196 Force two-norm initial, final = 0.0608068 6.48754e-12 Force max component initial, final = 0.0564559 2.48893e-12 Final line search alpha, max atom move = 1 2.48893e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 87.04 Neigh | 0.025919 | 0.025919 | 0.025919 | 0.0 | 1.45 Comm | 0.06383 | 0.06383 | 0.06383 | 0.0 | 3.56 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.04 Other | | 0.1416 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 178226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178226 -125.61259 -125.61259 -33.170679 16.843552 -26.691242 -89.664347 -125.61259 0 178300 -125.61287 -125.61287 2.8027927 3.4810159 4.0069697 0.92039263 -125.61287 0 178400 -125.61287 -125.61287 -0.36393241 -1.601837 0.32327451 0.18676525 -125.61287 0 178500 -125.61287 -125.61287 0.076745411 0.21101456 -0.1016552 0.12087686 -125.61287 0 178600 -125.61287 -125.61287 -0.00012956881 0.020712675 -0.018009081 -0.0030923002 -125.61287 0 178700 -125.61287 -125.61287 0.0014145192 0.0021950342 0.0018851677 0.00016335559 -125.61287 0 178800 -125.61287 -125.61287 2.9665677e-06 -0.0001276256 7.8636653e-05 5.7888651e-05 -125.61287 0 178900 -125.61287 -125.61287 2.6474186e-07 6.9322177e-07 1.6753492e-07 -6.6531113e-08 -125.61287 0 179000 -125.61287 -125.61287 7.5881481e-08 8.5841476e-08 3.508006e-08 1.0672291e-07 -125.61287 0 179038 -125.61287 -125.61287 -4.0875103e-10 3.8395834e-09 -4.2185086e-09 -8.4732795e-10 -125.61287 0 Loop time of 2.43956 on 1 procs for 812 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.612587494 -125.612871786 -125.612871786 Force two-norm initial, final = 0.239517 2.00652e-11 Force max component initial, final = 0.221239 1.04079e-11 Final line search alpha, max atom move = 1 1.04079e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0134 | 2.0134 | 2.0134 | 0.0 | 82.53 Neigh | 0.12105 | 0.12105 | 0.12105 | 0.0 | 4.96 Comm | 0.062899 | 0.062899 | 0.062899 | 0.0 | 2.58 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.241 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 Neighbor list builds = 52 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 : 179038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179038 -125.63815 -125.63815 -51.22276 34.93112 -43.778242 -144.82116 -125.63815 0 179100 -125.63892 -125.63892 1.011379 -0.67752981 2.2363715 1.4752954 -125.63892 0 179200 -125.63894 -125.63894 0.044521106 0.060904605 0.025111506 0.047547207 -125.63894 0 179300 -125.63894 -125.63894 -0.033612412 -0.1332568 0.040813251 -0.008393684 -125.63894 0 179400 -125.63894 -125.63894 -0.037460286 -0.092983394 0.0019533011 -0.021350764 -125.63894 0 179500 -125.63894 -125.63894 0.00095051175 6.2795566e-08 0.00078036321 0.0020711093 -125.63894 0 179600 -125.63894 -125.63894 1.5010723e-06 -1.9715617e-06 -4.5904518e-06 1.106523e-05 -125.63894 0 179700 -125.63894 -125.63894 2.0756235e-07 1.4221889e-06 -1.7609181e-06 9.614163e-07 -125.63894 0 179749 -125.63894 -125.63894 1.1775563e-08 -6.7621912e-08 8.7913015e-08 1.5035585e-08 -125.63894 0 Loop time of 2.15181 on 1 procs for 711 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 = -125.638150696 -125.638935285 -125.638935285 Force two-norm initial, final = 0.391496 3.31697e-10 Force max component initial, final = 0.3573 2.16871e-10 Final line search alpha, max atom move = 1 2.16871e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6467 | 1.6467 | 1.6467 | 0.0 | 76.52 Neigh | 0.17379 | 0.17379 | 0.17379 | 0.0 | 8.08 Comm | 0.13793 | 0.13793 | 0.13793 | 0.0 | 6.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.04 Other | | 0.1924 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48820 ave 48820 max 48820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48820 Ave neighs/atom = 420.862 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 : 179749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179749 -125.67315 -125.67315 -71.99191 43.95195 -62.284584 -197.6431 -125.67315 0 179800 -125.67454 -125.67454 -0.10555711 0.87300704 -3.0446886 1.8550102 -125.67454 0 179900 -125.67462 -125.67462 -0.18264232 -0.59792666 -0.67327963 0.72327933 -125.67462 0 180000 -125.67462 -125.67462 0.055466915 0.044423182 0.10187098 0.020106584 -125.67462 0 180100 -125.67462 -125.67462 0.019308162 0.019047113 0.011653108 0.027224265 -125.67462 0 180200 -125.67462 -125.67462 0.0012859054 0.0049191927 0.0012274201 -0.0022888965 -125.67462 0 180300 -125.67462 -125.67462 3.5809106e-06 1.4250444e-05 -1.9955074e-05 1.6447362e-05 -125.67462 0 180400 -125.67462 -125.67462 -2.973919e-08 -5.9084734e-08 -1.2883266e-07 9.8699822e-08 -125.67462 0 180418 -125.67462 -125.67462 -2.5421451e-08 -4.2199309e-08 -8.1839118e-09 -2.5881133e-08 -125.67462 0 Loop time of 2.24745 on 1 procs for 669 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.673147312 -125.674618115 -125.674618115 Force two-norm initial, final = 0.533918 1.41839e-10 Force max component initial, final = 0.48755 1.0407e-10 Final line search alpha, max atom move = 1 1.0407e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6521 | 1.6521 | 1.6521 | 0.0 | 73.51 Neigh | 0.20113 | 0.20113 | 0.20113 | 0.0 | 8.95 Comm | 0.1712 | 0.1712 | 0.1712 | 0.0 | 7.62 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.04 Other | | 0.222 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 180418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180418 -125.71591 -125.71591 -84.804316 59.185662 -78.972473 -234.62614 -125.71591 0 180500 -125.71803 -125.71803 -1.9997137 -10.915674 -1.2060544 6.1225871 -125.71803 0 180600 -125.71806 -125.71806 -0.74702013 0.080572603 -0.5620804 -1.7595526 -125.71806 0 180700 -125.71806 -125.71806 -0.19531473 0.62114225 -0.15065041 -1.056436 -125.71806 0 180800 -125.71806 -125.71806 0.10648095 -0.51424362 -0.4615079 1.2951944 -125.71806 0 180900 -125.71806 -125.71806 0.078467651 -0.10978189 0.14193699 0.20324785 -125.71806 0 181000 -125.71806 -125.71806 0.002602688 -0.0099762776 -0.03763937 0.055423711 -125.71806 0 181100 -125.71806 -125.71806 -0.006391154 0.0088719186 -0.022834815 -0.0052105657 -125.71806 0 181200 -125.71806 -125.71806 -6.4437484e-06 -0.00022396667 0.0001443807 6.0254728e-05 -125.71806 0 181300 -125.71806 -125.71806 4.7582065e-08 6.7310922e-08 6.0040133e-08 1.539514e-08 -125.71806 0 181400 -125.71806 -125.71806 6.2776461e-11 -1.4023199e-09 2.0934323e-09 -5.0278303e-10 -125.71806 0 181417 -125.71806 -125.71806 1.1750669e-09 1.1960939e-09 1.6250139e-09 7.0409286e-10 -125.71806 0 Loop time of 2.77067 on 1 procs for 999 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 = -125.715907065 -125.718059452 -125.718059452 Force two-norm initial, final = 0.641467 5.89801e-12 Force max component initial, final = 0.578662 4.00705e-12 Final line search alpha, max atom move = 1 4.00705e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1615 | 2.1615 | 2.1615 | 0.0 | 78.02 Neigh | 0.18978 | 0.18978 | 0.18978 | 0.0 | 6.85 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 3.80 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.04 Other | | 0.3127 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 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 : 181417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181417 -125.76318 -125.76318 -93.92455 71.896576 -95.475727 -258.1945 -125.76318 0 181500 -125.76571 -125.76571 -0.78505218 0.89178114 -2.3342284 -0.9127093 -125.76571 0 181600 -125.76577 -125.76577 -0.053851202 -0.044582735 -0.018856467 -0.098114402 -125.76577 0 181700 -125.76577 -125.76577 -0.031978232 -0.22901592 -0.31090083 0.44398206 -125.76577 0 181800 -125.76577 -125.76577 0.0028970336 0.011639361 0.025035334 -0.027983594 -125.76577 0 181900 -125.76577 -125.76577 0.0049381456 0.0013504525 -0.00026001827 0.013724003 -125.76577 0 182000 -125.76577 -125.76577 0.001747213 -0.004030038 0.0039572081 0.0053144688 -125.76577 0 182100 -125.76577 -125.76577 0.00043518759 0.00084759503 0.00039032323 6.7644512e-05 -125.76577 0 182200 -125.76577 -125.76577 2.8943363e-09 1.1696906e-08 7.1298785e-09 -1.0143776e-08 -125.76577 0 182300 -125.76577 -125.76577 -9.7165981e-10 3.1573415e-09 7.3644109e-09 -1.3436732e-08 -125.76577 0 182342 -125.76577 -125.76577 -2.5741069e-08 -3.599908e-08 -2.8142257e-08 -1.308187e-08 -125.76577 0 Loop time of 2.81933 on 1 procs for 925 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.763184087 -125.765769464 -125.765769464 Force two-norm initial, final = 0.716169 1.23339e-10 Force max component initial, final = 0.636634 8.87278e-11 Final line search alpha, max atom move = 1 8.87278e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2038 | 2.2038 | 2.2038 | 0.0 | 78.17 Neigh | 0.21612 | 0.21612 | 0.21612 | 0.0 | 7.67 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 3.86 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.04 Other | | 0.289 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 Neighbor list builds = 99 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 : 182342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182342 -125.80939 -125.80939 -89.470146 88.113579 -109.09706 -247.42696 -125.80939 0 182400 -125.8117 -125.8117 4.9412091 -7.7014889 10.49815 12.026966 -125.8117 0 182500 -125.8118 -125.8118 0.11437332 -0.074250662 0.57037653 -0.1530059 -125.8118 0 182600 -125.8118 -125.8118 0.80527482 1.0598916 0.60042065 0.75551221 -125.8118 0 182700 -125.81181 -125.81181 -0.014117373 -0.51826028 0.068007865 0.40790029 -125.81181 0 182800 -125.81181 -125.81181 0.012844626 0.016661444 -0.030894004 0.052766438 -125.81181 0 182900 -125.81181 -125.81181 0.017397736 0.0024712574 0.037784444 0.011937507 -125.81181 0 183000 -125.81181 -125.81181 0.00086167533 0.0015462935 0.00033080459 0.00070792789 -125.81181 0 183100 -125.81181 -125.81181 -3.0388871e-05 -6.2591813e-05 -1.7579372e-05 -1.0995428e-05 -125.81181 0 183200 -125.81181 -125.81181 1.8653742e-05 2.9969039e-05 3.8828675e-06 2.2109318e-05 -125.81181 0 183300 -125.81181 -125.81181 -2.2624945e-07 -2.7657291e-07 -8.4117795e-08 -3.1805763e-07 -125.81181 0 183400 -125.81181 -125.81181 -7.2038124e-09 3.2049018e-08 -2.1439188e-07 1.6073143e-07 -125.81181 0 183494 -125.81181 -125.81181 2.7596289e-09 3.3725625e-09 -4.4092797e-09 9.3156039e-09 -125.81181 0 Loop time of 3.45448 on 1 procs for 1152 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 = -125.809388663 -125.811805162 -125.811805162 Force two-norm initial, final = 0.714731 2.7133e-11 Force max component initial, final = 0.609925 2.29651e-11 Final line search alpha, max atom move = 1 2.29651e-11 Iterations, force evaluations = 1152 2303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7869 | 2.7869 | 2.7869 | 0.0 | 80.67 Neigh | 0.25341 | 0.25341 | 0.25341 | 0.0 | 7.34 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 5.21 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0053794 | 0.0053794 | 0.0053794 | 0.0 | 0.16 Other | | 0.2287 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 183494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183494 -125.84568 -125.84568 -67.71173 103.05798 -118.02171 -188.17146 -125.84568 0 183500 -125.84665 -125.84665 34.095016 28.427484 19.013046 54.844516 -125.84665 0 183600 -125.84713 -125.84713 -0.7982367 1.044932 -1.5717804 -1.8678617 -125.84713 0 183700 -125.84714 -125.84714 -0.56826931 -0.31643934 -0.8105748 -0.57779379 -125.84714 0 183800 -125.84714 -125.84714 -0.079068527 -0.13913942 -0.050298668 -0.047767493 -125.84714 0 183900 -125.84714 -125.84714 0.01000857 0.013133754 0.0070233043 0.0098686525 -125.84714 0 184000 -125.84714 -125.84714 0.004104656 0.00063877011 0.0055126454 0.0061625523 -125.84714 0 184061 -125.84714 -125.84714 -0.0012911701 -0.0039253028 -0.010590497 0.010642289 -125.84714 0 Loop time of 1.8002 on 1 procs for 567 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 = -125.845677154 -125.84714372 -125.84714372 Force two-norm initial, final = 0.613082 3.99132e-05 Force max component initial, final = 0.463744 2.62291e-05 Final line search alpha, max atom move = 1 2.62291e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 78.65 Neigh | 0.15827 | 0.15827 | 0.15827 | 0.0 | 8.79 Comm | 0.070606 | 0.070606 | 0.070606 | 0.0 | 3.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.1545 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48920 ave 48920 max 48920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48920 Ave neighs/atom = 421.724 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 : 184061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184061 -125.86038 -125.86038 -25.122609 117.41264 -118.02512 -74.755343 -125.86038 0 184100 -125.86065 -125.86065 0.498003 0.24984878 -0.44900453 1.6931647 -125.86065 0 184200 -125.86067 -125.86067 -0.065974311 -0.12859592 -0.11624868 0.046921672 -125.86067 0 184300 -125.86067 -125.86067 0.16293251 0.16666486 0.0016484283 0.32048425 -125.86067 0 184400 -125.86067 -125.86067 0.040486971 0.2097129 -0.05520866 -0.03304333 -125.86067 0 184500 -125.86067 -125.86067 -0.002322852 -0.003403264 0.0036816699 -0.0072469617 -125.86067 0 184600 -125.86067 -125.86067 -5.226029e-06 -1.6489358e-05 2.0901114e-05 -2.0089843e-05 -125.86067 0 184629 -125.86067 -125.86067 3.7148314e-05 8.4901776e-05 3.3589856e-05 -7.046691e-06 -125.86067 0 Loop time of 1.83345 on 1 procs for 568 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 = -125.860382802 -125.860670051 -125.860670051 Force two-norm initial, final = 0.451749 2.28417e-07 Force max component initial, final = 0.290818 2.09136e-07 Final line search alpha, max atom move = 1 2.09136e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 79.42 Neigh | 0.09761 | 0.09761 | 0.09761 | 0.0 | 5.32 Comm | 0.040236 | 0.040236 | 0.040236 | 0.0 | 2.19 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.2385 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 184629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184629 -125.84243 -125.84243 37.060807 122.63781 -108.2706 96.815202 -125.84243 0 184700 -125.84283 -125.84283 -1.5268397 -2.3452817 -1.3846211 -0.85061632 -125.84283 0 184800 -125.84283 -125.84283 -0.13956919 -0.011736004 -0.15877329 -0.24819827 -125.84283 0 184900 -125.84283 -125.84283 -0.048952036 -0.16079578 0.050644025 -0.036704352 -125.84283 0 185000 -125.84283 -125.84283 -0.0044984294 0.048230541 -0.038781967 -0.022943863 -125.84283 0 185100 -125.84283 -125.84283 0.0079654774 0.026310872 -0.0057011084 0.0032866686 -125.84283 0 185200 -125.84283 -125.84283 0.0043830866 -0.0035297451 0.0046932086 0.011985796 -125.84283 0 185300 -125.84283 -125.84283 0.001040247 0.0011305537 0.00093559507 0.0010545924 -125.84283 0 185400 -125.84283 -125.84283 -5.1395877e-06 -8.2270165e-06 -2.5352908e-06 -4.6564557e-06 -125.84283 0 185457 -125.84283 -125.84283 -2.6982338e-08 -2.1467689e-08 -2.734236e-08 -3.2136965e-08 -125.84283 0 Loop time of 2.7775 on 1 procs for 828 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.842427187 -125.842832434 -125.842832434 Force two-norm initial, final = 0.47171 4.04817e-10 Force max component initial, final = 0.302164 7.91797e-11 Final line search alpha, max atom move = 1 7.91797e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2148 | 2.2148 | 2.2148 | 0.0 | 79.74 Neigh | 0.13463 | 0.13463 | 0.13463 | 0.0 | 4.85 Comm | 0.085535 | 0.085535 | 0.085535 | 0.0 | 3.08 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.04 Other | | 0.3411 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48941 ave 48941 max 48941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48941 Ave neighs/atom = 421.905 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185457 -125.78773 -125.78773 111.58944 117.4718 -87.627592 304.92412 -125.78773 0 185500 -125.79074 -125.79074 2.9246746 29.395911 -38.840614 18.218727 -125.79074 0 185600 -125.79099 -125.79099 0.71249469 7.6249435 0.3565639 -5.8440234 -125.79099 0 185700 -125.79099 -125.79099 0.080374606 -0.048723698 0.23924888 0.050598633 -125.79099 0 185800 -125.79099 -125.79099 0.0072148811 0.10816156 -0.0027220545 -0.083794866 -125.79099 0 185900 -125.79099 -125.79099 -0.043462055 -0.004510355 -0.10881182 -0.017063993 -125.79099 0 186000 -125.79099 -125.79099 -0.057850107 -0.057206604 -0.037945562 -0.078398154 -125.79099 0 186100 -125.79099 -125.79099 -0.031234457 -0.048381022 -0.048885355 0.0035630051 -125.79099 0 186200 -125.79099 -125.79099 -0.012539738 -0.01048819 -0.015073579 -0.012057445 -125.79099 0 186300 -125.79099 -125.79099 5.3247443e-05 7.8116692e-05 3.1792564e-05 4.9833072e-05 -125.79099 0 186400 -125.79099 -125.79099 5.5933452e-07 -1.765271e-06 1.5605623e-06 1.8827123e-06 -125.79099 0 186500 -125.79099 -125.79099 -3.1046682e-09 2.9515942e-09 -2.4668522e-09 -9.7987468e-09 -125.79099 0 186532 -125.79099 -125.79099 1.2651476e-08 1.1637794e-08 -5.3633995e-09 3.1680034e-08 -125.79099 0 Loop time of 3.76444 on 1 procs for 1075 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.787730216 -125.790990881 -125.790990881 Force two-norm initial, final = 0.851617 8.42799e-11 Force max component initial, final = 0.751363 7.80567e-11 Final line search alpha, max atom move = 1 7.80567e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0381 | 3.0381 | 3.0381 | 0.0 | 80.71 Neigh | 0.22816 | 0.22816 | 0.22816 | 0.0 | 6.06 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 3.49 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.04 Other | | 0.365 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48895 ave 48895 max 48895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48895 Ave neighs/atom = 421.509 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 : 186532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186532 -125.70348 -125.70348 174.89653 98.396911 -62.571485 488.86418 -125.70348 0 186600 -125.71124 -125.71124 -1.8552175 -13.427851 -0.94187239 8.8040713 -125.71124 0 186700 -125.71143 -125.71143 1.6842024 1.3542624 1.8229404 1.8754042 -125.71143 0 186800 -125.71144 -125.71144 -2.3695872 -0.95231403 -2.3899249 -3.7665226 -125.71144 0 186900 -125.71144 -125.71144 0.080800225 -0.10379912 0.092846517 0.25335328 -125.71144 0 187000 -125.71144 -125.71144 0.0061705685 0.010628081 0.006091283 0.0017923415 -125.71144 0 187100 -125.71144 -125.71144 2.2176372e-05 0.00027056619 -0.00068273274 0.00047869567 -125.71144 0 187200 -125.71144 -125.71144 6.1608423e-06 9.454933e-05 -1.5052555e-05 -6.1014247e-05 -125.71144 0 187300 -125.71144 -125.71144 -6.2617055e-08 -1.7683182e-06 1.4733714e-06 1.0709565e-07 -125.71144 0 187400 -125.71144 -125.71144 -5.9885952e-09 -7.496182e-09 -2.6325878e-08 1.5856274e-08 -125.71144 0 187500 -125.71144 -125.71144 1.3276226e-09 1.7201977e-09 4.6333251e-10 1.7993376e-09 -125.71144 0 187600 -125.71144 -125.71144 -1.1032107e-09 4.4924461e-10 -1.0546153e-09 -2.7042615e-09 -125.71144 0 187603 -125.71144 -125.71144 -8.4356201e-10 -1.0307764e-09 -3.9104868e-10 -1.1088609e-09 -125.71144 0 Loop time of 3.36221 on 1 procs for 1071 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 = -125.703483624 -125.711436442 -125.711436442 Force two-norm initial, final = 1.27002 3.94765e-12 Force max component initial, final = 1.20494 2.7328e-12 Final line search alpha, max atom move = 1 2.7328e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6398 | 2.6398 | 2.6398 | 0.0 | 78.52 Neigh | 0.29148 | 0.29148 | 0.29148 | 0.0 | 8.67 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 3.43 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.017081 | 0.017081 | 0.017081 | 0.0 | 0.51 Other | | 0.2983 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187603 -125.60361 -125.60361 219.06066 71.490244 -38.88067 624.57242 -125.60361 0 187700 -125.61553 -125.61553 11.099264 20.163276 18.535388 -5.4008717 -125.61553 0 187800 -125.61573 -125.61573 5.6247342 2.0481817 6.8640352 7.9619857 -125.61573 0 187900 -125.61574 -125.61574 -0.010682616 -0.0023389358 0.0041833157 -0.033892227 -125.61574 0 188000 -125.61574 -125.61574 -0.019138318 0.027745838 -0.0581283 -0.027032493 -125.61574 0 188082 -125.61574 -125.61574 -0.002516777 -0.005103182 -0.0037354079 0.0012882591 -125.61574 0 Loop time of 0.920617 on 1 procs for 479 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 = -125.603612357 -125.615737398 -125.615737398 Force two-norm initial, final = 1.59211 1.61189e-05 Force max component initial, final = 1.54008 1.25914e-05 Final line search alpha, max atom move = 1 1.25914e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62373 | 0.62373 | 0.62373 | 0.0 | 67.75 Neigh | 0.17112 | 0.17112 | 0.17112 | 0.0 | 18.59 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 4.13 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.08702 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48760 ave 48760 max 48760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48760 Ave neighs/atom = 420.345 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188082 -125.50121 -125.50121 231.78458 39.222836 -21.63532 677.76623 -125.50121 0 188100 -125.51311 -125.51311 -14.493395 -16.69518 -4.4519707 -22.333034 -125.51311 0 188200 -125.5151 -125.5151 -5.0035399 -5.0095038 -6.7862946 -3.2148212 -125.5151 0 188300 -125.51513 -125.51513 -0.26186156 -0.20789604 -0.46233304 -0.1153556 -125.51513 0 188400 -125.51513 -125.51513 -0.035856106 0.031841552 -0.17529226 0.035882385 -125.51513 0 188500 -125.51513 -125.51513 0.12569791 0.15825844 0.11133014 0.10750515 -125.51513 0 188600 -125.51513 -125.51513 0.17600103 0.25193913 0.3274516 -0.051387645 -125.51513 0 188700 -125.51513 -125.51513 0.0814269 0.18305812 0.047054673 0.014167905 -125.51513 0 188800 -125.51513 -125.51513 -0.0054974719 0.007492016 -0.051721133 0.027736701 -125.51513 0 188900 -125.51513 -125.51513 0.035434825 0.062386899 0.020160731 0.023756846 -125.51513 0 189000 -125.51513 -125.51513 0.094372628 0.072868069 0.12372273 0.086527085 -125.51513 0 189100 -125.51513 -125.51513 -0.0057247956 -0.00027195357 -0.024675073 0.0077726403 -125.51513 0 189200 -125.51513 -125.51513 0.025865324 0.048946521 0.022387642 0.0062618086 -125.51513 0 189300 -125.51513 -125.51513 -0.0012937241 -0.0016682565 -0.00068697607 -0.0015259396 -125.51513 0 189400 -125.51513 -125.51513 9.2204337e-05 0.00016911103 0.00014934914 -4.184716e-05 -125.51513 0 189500 -125.51513 -125.51513 1.2025294e-05 9.4034036e-06 7.6032263e-06 1.9069253e-05 -125.51513 0 189598 -125.51513 -125.51513 -8.3366387e-10 -8.6934568e-10 8.2572189e-10 -2.4573678e-09 -125.51513 0 Loop time of 3.82409 on 1 procs for 1516 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 = -125.501210586 -125.515130739 -125.515130739 Force two-norm initial, final = 1.71776 7.37601e-12 Force max component initial, final = 1.67214 6.06215e-12 Final line search alpha, max atom move = 1 6.06215e-12 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0588 | 3.0588 | 3.0588 | 0.0 | 79.99 Neigh | 0.15257 | 0.15257 | 0.15257 | 0.0 | 3.99 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 4.11 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Modify | 0.0025542 | 0.0025542 | 0.0025542 | 0.0 | 0.07 Other | | 0.4526 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 136 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 : 189598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189598 -125.40418 -125.40418 225.22674 9.6478297 -9.7665078 675.79889 -125.40418 0 189600 -125.40501 -125.40501 -2.2066316 36.670022 42.198288 -85.488205 -125.40501 0 189700 -125.41768 -125.41768 -7.2708613 -0.93159661 -10.887388 -9.9935989 -125.41768 0 189800 -125.41775 -125.41775 0.72234274 2.991797 -1.1218256 0.29705682 -125.41775 0 189900 -125.41775 -125.41775 -0.33728079 -0.69353288 -0.32044551 0.0021360339 -125.41775 0 190000 -125.41775 -125.41775 -0.25912251 -0.24256775 0.1042731 -0.63907287 -125.41775 0 190100 -125.41775 -125.41775 -0.014278369 -0.034850046 0.018249155 -0.026234218 -125.41775 0 190200 -125.41775 -125.41775 -0.048340516 -0.045926033 -0.15440054 0.055305024 -125.41775 0 190300 -125.41775 -125.41775 -0.01585991 -0.023075808 -0.032733841 0.0082299206 -125.41775 0 190400 -125.41775 -125.41775 -0.0072093694 -0.020136188 -0.00054756902 -0.00094435125 -125.41775 0 190500 -125.41775 -125.41775 -0.0073038337 -0.015018477 -0.016444719 0.0095516949 -125.41775 0 190600 -125.41775 -125.41775 -0.037915763 -0.028566003 -0.031689668 -0.053491616 -125.41775 0 190700 -125.41775 -125.41775 0.022638457 0.039630994 0.0075315947 0.020752781 -125.41775 0 190800 -125.41775 -125.41775 0.0018698861 0.0020363386 -0.0014326622 0.0050059818 -125.41775 0 190900 -125.41775 -125.41775 1.8334011e-05 -6.3268669e-06 1.7602415e-05 4.3726485e-05 -125.41775 0 191000 -125.41775 -125.41775 5.245826e-06 -3.1453583e-05 2.7754244e-05 1.9436816e-05 -125.41775 0 191100 -125.41775 -125.41775 -2.5195007e-09 1.7352647e-08 -1.7359274e-08 -7.5518745e-09 -125.41775 0 191189 -125.41775 -125.41775 -8.6723182e-09 -1.4493286e-08 -3.0067287e-09 -8.5169399e-09 -125.41775 0 Loop time of 5.36717 on 1 procs for 1591 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 = -125.404175152 -125.417753084 -125.417753084 Force two-norm initial, final = 1.70941 4.22814e-11 Force max component initial, final = 1.66828 3.58042e-11 Final line search alpha, max atom move = 1 3.58042e-11 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2423 | 4.2423 | 4.2423 | 0.0 | 79.04 Neigh | 0.43465 | 0.43465 | 0.43465 | 0.0 | 8.10 Comm | 0.18663 | 0.18663 | 0.18663 | 0.0 | 3.48 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.01 Modify | 0.0064166 | 0.0064166 | 0.0064166 | 0.0 | 0.12 Other | | 0.4967 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48703 ave 48703 max 48703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48703 Ave neighs/atom = 419.853 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191189 -125.31641 -125.31641 210.38918 -5.3200422 -2.6702941 639.15788 -125.31641 0 191200 -125.32604 -125.32604 -78.94381 -73.786739 -120.506 -42.538689 -125.32604 0 191300 -125.32824 -125.32824 -20.119176 -48.44736 17.748435 -29.658603 -125.32824 0 191400 -125.32834 -125.32834 1.3700804 0.4418301 1.9648761 1.7035349 -125.32834 0 191500 -125.32834 -125.32834 -0.33763073 -0.4196129 -0.81318958 0.2199103 -125.32834 0 191600 -125.32835 -125.32835 0.00321652 -0.16200809 0.28014117 -0.10848352 -125.32835 0 191700 -125.32835 -125.32835 0.039543001 -0.014406709 0.063018187 0.070017525 -125.32835 0 191800 -125.32835 -125.32835 -0.03187597 -0.060625168 -0.026683681 -0.0083190622 -125.32835 0 191900 -125.32835 -125.32835 -9.075759e-05 0.0043053505 0.0014181941 -0.0059958173 -125.32835 0 192000 -125.32835 -125.32835 0.00012881019 -0.0086767873 -0.0053422175 0.014405435 -125.32835 0 192100 -125.32835 -125.32835 -2.7168517e-05 3.0280042e-05 2.3946666e-05 -0.00013573226 -125.32835 0 192116 -125.32835 -125.32835 8.8508244e-06 0.0001131458 -0.00016960638 8.3013052e-05 -125.32835 0 Loop time of 3.25095 on 1 procs for 927 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.316412037 -125.328345156 -125.328345156 Force two-norm initial, final = 1.61599 5.57025e-07 Force max component initial, final = 1.57879 4.19165e-07 Final line search alpha, max atom move = 1 4.19165e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4602 | 2.4602 | 2.4602 | 0.0 | 75.68 Neigh | 0.32724 | 0.32724 | 0.32724 | 0.0 | 10.07 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 3.38 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.04 Other | | 0.352 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192116 -125.2393 -125.2393 187.72417 -17.353748 0.42001484 580.10624 -125.2393 0 192200 -125.24894 -125.24894 -26.44359 -63.657253 -10.835764 -4.8377536 -125.24894 0 192300 -125.24907 -125.24907 0.066966875 0.23860526 0.21347297 -0.25117761 -125.24907 0 192400 -125.24908 -125.24908 0.11484933 -0.29023624 0.29211716 0.34266706 -125.24908 0 192500 -125.24908 -125.24908 0.074261404 0.10213567 0.081678722 0.038969819 -125.24908 0 192539 -125.24908 -125.24908 -0.020780582 -0.013118543 -0.02211949 -0.027103713 -125.24908 0 Loop time of 1.57812 on 1 procs for 423 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 = -125.239302716 -125.249078668 -125.249078668 Force two-norm initial, final = 1.46685 9.32121e-05 Force max component initial, final = 1.43376 6.69868e-05 Final line search alpha, max atom move = 1 6.69868e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 69.51 Neigh | 0.28992 | 0.28992 | 0.28992 | 0.0 | 18.37 Comm | 0.03345 | 0.03345 | 0.03345 | 0.0 | 2.12 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.04 Other | | 0.1571 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192539 -125.17333 -125.17333 162.81785 -21.972742 3.0172531 507.40905 -125.17333 0 192600 -125.18053 -125.18053 -41.828882 -83.690239 -24.802424 -16.993984 -125.18053 0 192700 -125.18081 -125.18081 -0.10663231 1.6812617 -0.36397202 -1.6371866 -125.18081 0 192800 -125.18082 -125.18082 0.85905581 0.16666996 0.67125643 1.739241 -125.18082 0 192900 -125.18083 -125.18083 -1.7323755 -3.5551827 -0.49726259 -1.1446813 -125.18083 0 193000 -125.18083 -125.18083 0.087272223 -0.089163296 0.2225314 0.12844857 -125.18083 0 193100 -125.18083 -125.18083 0.00083662262 0.14826936 -0.1515946 0.005835101 -125.18083 0 193200 -125.18083 -125.18083 -0.015123096 -0.012246319 -0.05645883 0.023335863 -125.18083 0 193300 -125.18083 -125.18083 0.011917309 0.021750182 0.0026831498 0.011318595 -125.18083 0 193400 -125.18083 -125.18083 4.5406345e-06 -1.62755e-05 5.9806281e-05 -2.9908878e-05 -125.18083 0 193500 -125.18083 -125.18083 1.3701697e-07 -7.5839466e-08 7.4279497e-07 -2.5590461e-07 -125.18083 0 193600 -125.18083 -125.18083 3.4748926e-08 3.4767404e-08 3.5673122e-08 3.3806252e-08 -125.18083 0 193700 -125.18083 -125.18083 -7.4891911e-09 4.8746409e-09 -2.4519452e-08 -2.8227624e-09 -125.18083 0 193727 -125.18083 -125.18083 2.9098333e-09 -1.1174644e-09 6.0452246e-09 3.8017396e-09 -125.18083 0 Loop time of 3.76648 on 1 procs for 1188 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 = -125.173328522 -125.180826368 -125.180826368 Force two-norm initial, final = 1.28362 2.35431e-11 Force max component initial, final = 1.25478 1.49559e-11 Final line search alpha, max atom move = 1 1.49559e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9488 | 2.9488 | 2.9488 | 0.0 | 78.29 Neigh | 0.23021 | 0.23021 | 0.23021 | 0.0 | 6.11 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 4.07 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.04 Other | | 0.4322 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193727 -125.11797 -125.11797 134.11887 -28.092463 1.9624628 428.48662 -125.11797 0 193800 -125.12331 -125.12331 -1.7003574 -1.8216501 -2.984266 -0.29515612 -125.12331 0 193900 -125.1234 -125.1234 1.2639374 1.2663539 2.9449692 -0.4195109 -125.1234 0 194000 -125.1234 -125.1234 -0.065873733 0.11429742 -0.24526265 -0.066655963 -125.1234 0 194100 -125.1234 -125.1234 -0.20977018 0.41871651 -0.31987068 -0.72815637 -125.1234 0 194200 -125.1234 -125.1234 -0.012381447 -0.0096647567 -0.0058452251 -0.021634359 -125.1234 0 194300 -125.1234 -125.1234 -0.0050201152 -0.014094831 -0.0026850322 0.0017195178 -125.1234 0 194400 -125.1234 -125.1234 -0.006923735 -0.011071181 -0.002337447 -0.0073625769 -125.1234 0 194500 -125.1234 -125.1234 0.010871649 0.011282062 0.0096408184 0.011692065 -125.1234 0 194600 -125.1234 -125.1234 9.1500587e-06 -6.3018629e-05 -3.1116581e-05 0.00012158539 -125.1234 0 194700 -125.1234 -125.1234 1.0486653e-07 6.4012302e-08 2.9033436e-08 2.2155385e-07 -125.1234 0 194800 -125.1234 -125.1234 4.0216358e-10 9.2084432e-10 9.815409e-10 -6.9589449e-10 -125.1234 0 194870 -125.1234 -125.1234 -6.0140266e-10 3.1503862e-10 -5.8399599e-10 -1.5352506e-09 -125.1234 0 Loop time of 3.6578 on 1 procs for 1143 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.117972238 -125.123403198 -125.123403198 Force two-norm initial, final = 1.08541 5.54201e-12 Force max component initial, final = 1.06013 3.7984e-12 Final line search alpha, max atom move = 1 3.7984e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9578 | 2.9578 | 2.9578 | 0.0 | 80.86 Neigh | 0.19087 | 0.19087 | 0.19087 | 0.0 | 5.22 Comm | 0.16171 | 0.16171 | 0.16171 | 0.0 | 4.42 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.013746 | 0.013746 | 0.013746 | 0.0 | 0.38 Other | | 0.3334 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194870 -125.07275 -125.07275 109.45648 -26.625015 2.4993064 352.49514 -125.07275 0 194900 -125.07617 -125.07617 1.3631357 -9.605915 4.9444285 8.7508936 -125.07617 0 195000 -125.07645 -125.07645 -0.73451455 -1.6723106 0.55338039 -1.0846135 -125.07645 0 195100 -125.07646 -125.07646 0.32973768 -0.15769411 0.38396849 0.76293865 -125.07646 0 195200 -125.07646 -125.07646 0.050324754 -0.19835761 0.36728203 -0.017950159 -125.07646 0 195300 -125.07646 -125.07646 0.33008859 0.53464098 0.37242867 0.083196114 -125.07646 0 195400 -125.07646 -125.07646 0.091471216 0.093411791 0.20359843 -0.022596573 -125.07646 0 195492 -125.07646 -125.07646 0.010257827 0.0096802894 0.0018543151 0.019238877 -125.07646 0 Loop time of 2.51421 on 1 procs for 622 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.07274762 -125.07646184 -125.07646184 Force two-norm initial, final = 0.893531 6.79733e-05 Force max component initial, final = 0.87249 4.76198e-05 Final line search alpha, max atom move = 1 4.76198e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.804 | 1.804 | 1.804 | 0.0 | 71.75 Neigh | 0.3068 | 0.3068 | 0.3068 | 0.0 | 12.20 Comm | 0.17849 | 0.17849 | 0.17849 | 0.0 | 7.10 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.012951 | 0.012951 | 0.012951 | 0.0 | 0.52 Other | | 0.2118 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195492 -125.03711 -125.03711 86.008724 -23.678408 2.950682 278.7539 -125.03711 0 195500 -125.03866 -125.03866 2.65016 28.7536 15.889816 -36.692936 -125.03866 0 195600 -125.03945 -125.03945 -1.2311973 -7.2361912 0.60587529 2.9367241 -125.03945 0 195700 -125.03946 -125.03946 0.054542578 0.52038316 -0.68772521 0.33096978 -125.03946 0 195800 -125.03946 -125.03946 -0.13340133 0.018478784 -0.22270452 -0.19597825 -125.03946 0 195900 -125.03946 -125.03946 -0.25335794 -0.24338116 -0.11019807 -0.40649458 -125.03946 0 196000 -125.03946 -125.03946 -0.0070181645 -0.0063650687 -0.011651886 -0.0030375392 -125.03946 0 196100 -125.03946 -125.03946 -0.00052718419 -0.00088323963 0.00013771048 -0.00083602343 -125.03946 0 196200 -125.03946 -125.03946 6.1308346e-07 -1.0232021e-05 -9.9386697e-06 2.2009941e-05 -125.03946 0 196280 -125.03946 -125.03946 4.0444788e-09 2.3333719e-09 4.6251385e-09 5.1749259e-09 -125.03946 0 Loop time of 2.52009 on 1 procs for 788 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.037113269 -125.039462898 -125.039462898 Force two-norm initial, final = 0.707108 4.0486e-11 Force max component initial, final = 0.690212 1.28135e-11 Final line search alpha, max atom move = 1 1.28135e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9933 | 1.9933 | 1.9933 | 0.0 | 79.09 Neigh | 0.15864 | 0.15864 | 0.15864 | 0.0 | 6.29 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 4.78 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.01671 | 0.01671 | 0.01671 | 0.0 | 0.66 Other | | 0.2307 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 196280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196280 -125.01064 -125.01064 63.318627 -18.13241 2.4067861 205.6815 -125.01064 0 196300 -125.01177 -125.01177 8.8548355 8.813704 11.264578 6.4862244 -125.01177 0 196400 -125.01195 -125.01195 -0.60836754 -0.36999823 0.8397089 -2.2948133 -125.01195 0 196500 -125.01195 -125.01195 0.573333 1.2362357 0.4116799 0.072083442 -125.01195 0 196600 -125.01195 -125.01195 -0.016131461 0.17500085 0.011704397 -0.23509963 -125.01195 0 196700 -125.01195 -125.01195 0.093333229 -0.015568081 0.46273793 -0.16717017 -125.01195 0 196800 -125.01195 -125.01195 -0.0030170113 -0.0044204063 0.013253676 -0.017884304 -125.01195 0 196900 -125.01195 -125.01195 -0.016620179 -0.0095882971 -0.033510818 -0.0067614233 -125.01195 0 197000 -125.01195 -125.01195 1.6835426e-05 6.8249188e-05 6.7183662e-05 -8.492657e-05 -125.01195 0 197100 -125.01195 -125.01195 -1.1563027e-08 1.2678304e-08 1.4512598e-08 -6.1879983e-08 -125.01195 0 197200 -125.01195 -125.01195 -9.2010075e-11 1.6745184e-10 5.9876178e-11 -5.0335825e-10 -125.01195 0 197258 -125.01195 -125.01195 4.3960349e-10 3.885106e-10 2.5622081e-09 -1.6319082e-09 -125.01195 0 Loop time of 3.12824 on 1 procs for 978 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.010641008 -125.011954945 -125.011954945 Force two-norm initial, final = 0.522033 7.77252e-12 Force max component initial, final = 0.509427 6.34726e-12 Final line search alpha, max atom move = 1 6.34726e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3681 | 2.3681 | 2.3681 | 0.0 | 75.70 Neigh | 0.28079 | 0.28079 | 0.28079 | 0.0 | 8.98 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 4.34 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.04 Other | | 0.3421 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 197258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197258 -124.99296 -124.99296 41.344999 -14.215684 0.69125773 137.55942 -124.99296 0 197300 -124.99351 -124.99351 5.0181005 9.3478534 5.605029 0.10141918 -124.99351 0 197400 -124.99355 -124.99355 1.0433685 1.4437487 0.95166019 0.7346965 -124.99355 0 197500 -124.99355 -124.99355 -0.069829476 -0.14744059 -0.069369134 0.0073212982 -124.99355 0 197600 -124.99355 -124.99355 -0.15989472 -0.32591961 -0.14789438 -0.0058701772 -124.99355 0 197700 -124.99355 -124.99355 0.087452389 0.031428383 0.14772849 0.083200293 -124.99355 0 197800 -124.99355 -124.99355 0.052740892 0.037406876 0.086229883 0.034585916 -124.99355 0 197900 -124.99355 -124.99355 0.041351517 0.018408565 0.04600021 0.059645775 -124.99355 0 198000 -124.99355 -124.99355 -0.0084897804 -0.0073852262 -0.0094926216 -0.0085914936 -124.99355 0 198008 -124.99355 -124.99355 1.1157967e-05 6.6966429e-05 -0.00022670615 0.00019321362 -124.99355 0 Loop time of 2.45778 on 1 procs for 750 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 = -124.992957669 -124.993548855 -124.993548855 Force two-norm initial, final = 0.349538 3.42489e-06 Force max component initial, final = 0.340779 8.48825e-07 Final line search alpha, max atom move = 1 8.48825e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.845 | 1.845 | 1.845 | 0.0 | 75.07 Neigh | 0.18793 | 0.18793 | 0.18793 | 0.0 | 7.65 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 5.39 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.04 Other | | 0.291 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 198008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198008 -124.98378 -124.98378 21.581858 -5.223779 -0.27925499 70.248607 -124.98378 0 198100 -124.98394 -124.98394 -0.16320468 -0.89833797 0.66739839 -0.25867447 -124.98394 0 198200 -124.98394 -124.98394 0.080363847 0.23735765 0.068213961 -0.064480075 -124.98394 0 198300 -124.98394 -124.98394 0.0023112922 -0.020441563 -0.011014137 0.038389577 -124.98394 0 198351 -124.98394 -124.98394 -5.8204386e-05 -7.2614917e-05 -3.8263978e-05 -6.3734263e-05 -124.98394 0 Loop time of 1.07012 on 1 procs for 343 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 = -124.983781683 -124.983941812 -124.983941812 Force two-norm initial, final = 0.178163 3.68755e-07 Force max component initial, final = 0.174054 1.79931e-07 Final line search alpha, max atom move = 1 1.79931e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79753 | 0.79753 | 0.79753 | 0.0 | 74.53 Neigh | 0.076404 | 0.076404 | 0.076404 | 0.0 | 7.14 Comm | 0.056327 | 0.056327 | 0.056327 | 0.0 | 5.26 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.04 Other | | 0.1393 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 198351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198351 -124.98303 -124.98303 3.3432171 1.7269833 0.71094069 7.5917273 -124.98303 0 198400 -124.98303 -124.98303 0.047807639 0.034371839 -0.2553105 0.36436158 -124.98303 0 198500 -124.98303 -124.98303 -0.0088552613 -0.0088251184 0.00089157751 -0.018632243 -124.98303 0 198600 -124.98303 -124.98303 -0.019434448 -0.036677102 -0.010774785 -0.010851457 -124.98303 0 198700 -124.98303 -124.98303 -0.0035934087 0.010202729 -0.021985406 0.0010024513 -124.98303 0 198800 -124.98303 -124.98303 -3.2856042e-05 0.00067033916 -0.0011434504 0.00037454313 -124.98303 0 198851 -124.98303 -124.98303 1.0753085e-05 0.00016950557 0.00030178767 -0.00043903399 -124.98303 0 Loop time of 0.937329 on 1 procs for 500 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 = -124.983032776 -124.983034525 -124.983034525 Force two-norm initial, final = 0.0197038 1.38683e-06 Force max component initial, final = 0.0188114 1.08788e-06 Final line search alpha, max atom move = 1 1.08788e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74285 | 0.74285 | 0.74285 | 0.0 | 79.25 Neigh | 0.026582 | 0.026582 | 0.026582 | 0.0 | 2.84 Comm | 0.058398 | 0.058398 | 0.058398 | 0.0 | 6.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.07 Other | | 0.1087 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 198851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198851 -124.99068 -124.99068 -16.390269 4.4951542 0.44461569 -54.110576 -124.99068 0 198900 -124.99077 -124.99077 -1.0929395 -0.81778175 -0.18318668 -2.2778502 -124.99077 0 199000 -124.99078 -124.99078 -0.1543768 -0.30391562 0.0243086 -0.18352336 -124.99078 0 199100 -124.99078 -124.99078 0.010392708 -0.008489664 0.0049109273 0.034756862 -124.99078 0 199200 -124.99078 -124.99078 0.00052669337 -0.0012272884 0.0030659707 -0.00025860221 -124.99078 0 199300 -124.99078 -124.99078 -5.8824329e-08 -1.3118018e-07 2.3658111e-08 -6.8950919e-08 -124.99078 0 199324 -124.99078 -124.99078 6.0208942e-08 6.0836838e-08 4.1882241e-08 7.7907747e-08 -124.99078 0 Loop time of 0.909132 on 1 procs for 473 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 = -124.990677661 -124.990777724 -124.990777724 Force two-norm initial, final = 0.137393 2.76979e-10 Force max component initial, final = 0.134081 1.93048e-10 Final line search alpha, max atom move = 1 1.93048e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70039 | 0.70039 | 0.70039 | 0.0 | 77.04 Neigh | 0.054841 | 0.054841 | 0.054841 | 0.0 | 6.03 Comm | 0.044793 | 0.044793 | 0.044793 | 0.0 | 4.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.1084 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 199324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199324 -125.00678 -125.00678 -35.73921 11.337551 -1.4461919 -117.10899 -125.00678 0 199400 -125.00721 -125.00721 3.3078367 9.4665674 0.5013282 -0.044385463 -125.00721 0 199500 -125.00724 -125.00724 -0.25185503 0.037337989 -1.4839841 0.69108108 -125.00724 0 199600 -125.00724 -125.00724 -0.012314035 0.013824579 -0.027261611 -0.023505073 -125.00724 0 199700 -125.00724 -125.00724 -0.0028581522 0.011878039 -0.015335413 -0.0051170827 -125.00724 0 199800 -125.00724 -125.00724 0.00022736771 0.00023919297 0.00022641314 0.00021649704 -125.00724 0 199900 -125.00724 -125.00724 0.00026732362 0.00021266828 0.00033195016 0.00025735243 -125.00724 0 199973 -125.00724 -125.00724 -9.9685522e-06 -6.94809e-06 -1.1567773e-05 -1.1389794e-05 -125.00724 0 Loop time of 1.21998 on 1 procs for 649 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 = -125.006780924 -125.007239539 -125.007239539 Force two-norm initial, final = 0.297374 4.38962e-08 Force max component initial, final = 0.290167 2.86587e-08 Final line search alpha, max atom move = 1 2.86587e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95118 | 0.95118 | 0.95118 | 0.0 | 77.97 Neigh | 0.09752 | 0.09752 | 0.09752 | 0.0 | 7.99 Comm | 0.041678 | 0.041678 | 0.041678 | 0.0 | 3.42 Output | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.15 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.08 Other | | 0.1269 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 199973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199973 -125.03159 -125.03159 -55.344722 13.687668 -2.2205485 -177.50129 -125.03159 0 200000 -125.03257 -125.03257 1.6346077 6.3655049 8.2953993 -9.7570812 -125.03257 0 200100 -125.03267 -125.03267 -0.62073275 -3.607434 6.7684657 -5.0232299 -125.03267 0 200200 -125.03267 -125.03267 0.83911631 0.60554515 1.1600099 0.7517939 -125.03267 0 200300 -125.03267 -125.03267 0.061469143 0.022198767 0.28218364 -0.11997497 -125.03267 0 200400 -125.03267 -125.03267 0.014632263 -0.020457371 0.073545592 -0.0091914314 -125.03267 0 200500 -125.03267 -125.03267 2.1349737e-06 -1.7522046e-05 1.4481118e-05 9.4458495e-06 -125.03267 0 200600 -125.03267 -125.03267 -4.8760223e-06 3.3496134e-07 3.1319066e-06 -1.8094935e-05 -125.03267 0 200700 -125.03267 -125.03267 -1.2928019e-08 -4.7081644e-08 -1.4218746e-07 1.5048505e-07 -125.03267 0 200800 -125.03267 -125.03267 -1.2678768e-08 -2.7499761e-08 -3.5294368e-09 -7.0071058e-09 -125.03267 0 200898 -125.03267 -125.03267 -4.6657861e-10 -8.7938092e-10 -4.6230643e-10 -5.8048473e-11 -125.03267 0 Loop time of 1.78941 on 1 procs for 925 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 = -125.031592597 -125.032669543 -125.032669543 Force two-norm initial, final = 0.449994 2.71461e-12 Force max component initial, final = 0.439746 2.17812e-12 Final line search alpha, max atom move = 1 2.17812e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 79.78 Neigh | 0.10476 | 0.10476 | 0.10476 | 0.0 | 5.85 Comm | 0.089555 | 0.089555 | 0.089555 | 0.0 | 5.00 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.06 Other | | 0.1661 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 200898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200898 -125.06554 -125.06554 -71.713058 20.707895 -1.4155949 -234.43147 -125.06554 0 200900 -125.06565 -125.06565 -24.914449 -33.063986 -32.979215 -8.700145 -125.06565 0 201000 -125.06742 -125.06742 -2.8612352 -9.8631018 16.603335 -15.323939 -125.06742 0 201100 -125.06748 -125.06748 -1.6043237 -2.6200979 -0.87450431 -1.3183688 -125.06748 0 201200 -125.06748 -125.06748 -0.33305274 -0.22352753 -0.30374735 -0.47188336 -125.06748 0 201300 -125.06748 -125.06748 0.11180515 -0.068418751 0.29606548 0.10776873 -125.06748 0 201400 -125.06748 -125.06748 -0.01233748 0.04058166 -0.060271232 -0.017322869 -125.06748 0 201500 -125.06748 -125.06748 0.028393565 0.017850675 0.021681829 0.045648192 -125.06748 0 201600 -125.06748 -125.06748 -0.030924202 -0.038549092 -0.025590587 -0.028632925 -125.06748 0 201700 -125.06748 -125.06748 0.00077070591 0.0048617942 0.0058854295 -0.008435106 -125.06748 0 201800 -125.06748 -125.06748 -0.021112482 -0.016529173 -0.038396741 -0.008411531 -125.06748 0 201900 -125.06748 -125.06748 0.0086427353 0.0072679388 0.0088625823 0.0097976848 -125.06748 0 202000 -125.06748 -125.06748 0.0057044157 0.0076705863 0.0090688039 0.00037385684 -125.06748 0 202026 -125.06748 -125.06748 0.00058315555 -7.9184296e-05 0.00097407891 0.00085457204 -125.06748 0 Loop time of 3.03271 on 1 procs for 1128 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 = -125.065544387 -125.06748263 -125.06748263 Force two-norm initial, final = 0.59501 3.47969e-06 Force max component initial, final = 0.580666 2.41212e-06 Final line search alpha, max atom move = 1 2.41212e-06 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2917 | 2.2917 | 2.2917 | 0.0 | 75.56 Neigh | 0.29264 | 0.29264 | 0.29264 | 0.0 | 9.65 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 4.23 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.05 Other | | 0.3182 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 107 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 : 202026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202026 -125.10906 -125.10906 -92.233666 20.92172 -3.4486693 -294.17405 -125.10906 0 202100 -125.11206 -125.11206 -1.9865857 -4.1148006 1.5459196 -3.3908762 -125.11206 0 202200 -125.11215 -125.11215 -0.52753566 -0.57319436 0.43316547 -1.4425781 -125.11215 0 202300 -125.11215 -125.11215 0.075825835 0.060361112 0.16821156 -0.0010951702 -125.11215 0 202400 -125.11215 -125.11215 0.0008207985 0.0018835948 0.0006039216 -2.5120898e-05 -125.11215 0 202500 -125.11215 -125.11215 -0.00012491536 0.00020858603 -0.0001039675 -0.00047936461 -125.11215 0 202600 -125.11215 -125.11215 2.8222958e-05 6.6688849e-05 6.0881978e-05 -4.2901953e-05 -125.11215 0 202700 -125.11215 -125.11215 1.1373094e-08 -5.4240062e-09 1.5422338e-08 2.4120949e-08 -125.11215 0 202752 -125.11215 -125.11215 -6.4583357e-08 -1.9890376e-07 -8.6278581e-08 9.1432268e-08 -125.11215 0 Loop time of 1.86532 on 1 procs for 726 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 = -125.109055623 -125.112151514 -125.112151514 Force two-norm initial, final = 0.745536 5.88399e-10 Force max component initial, final = 0.728445 4.92348e-10 Final line search alpha, max atom move = 1 4.92348e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 74.81 Neigh | 0.23273 | 0.23273 | 0.23273 | 0.0 | 12.48 Comm | 0.086756 | 0.086756 | 0.086756 | 0.0 | 4.65 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.05 Other | | 0.1493 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 202752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202752 -125.16262 -125.16262 -111.54532 21.137382 -3.330602 -352.44273 -125.16262 0 202800 -125.16686 -125.16686 -1.4689453 -4.3391568 2.2822013 -2.3498803 -125.16686 0 202900 -125.16713 -125.16713 2.6735013 -8.6819328 9.4367822 7.2656545 -125.16713 0 203000 -125.16714 -125.16714 -0.019333133 -0.95503546 1.3671069 -0.4700708 -125.16714 0 203100 -125.16714 -125.16714 -0.052421939 -0.061789029 -0.057444692 -0.038032096 -125.16714 0 203200 -125.16714 -125.16714 0.05131548 0.004148316 0.048822772 0.10097535 -125.16714 0 203300 -125.16714 -125.16714 0.01270506 0.0098351348 0.014254685 0.01402536 -125.16714 0 203392 -125.16714 -125.16714 0.0010491354 0.0015970436 0.0004290608 0.0011213017 -125.16714 0 Loop time of 1.46329 on 1 procs for 640 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 = -125.162619926 -125.167144235 -125.167144235 Force two-norm initial, final = 0.892442 4.95439e-06 Force max component initial, final = 0.872433 3.95149e-06 Final line search alpha, max atom move = 1 3.95149e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9742 | 0.9742 | 0.9742 | 0.0 | 66.58 Neigh | 0.31413 | 0.31413 | 0.31413 | 0.0 | 21.47 Comm | 0.045619 | 0.045619 | 0.045619 | 0.0 | 3.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1284 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203392 -125.22672 -125.22672 -130.32479 19.434808 -2.969175 -407.43999 -125.22672 0 203400 -125.23081 -125.23081 16.007571 -2.8597071 -2.1358812 53.018302 -125.23081 0 203500 -125.23287 -125.23287 -2.096999 -0.32074139 -7.9831715 2.012916 -125.23287 0 203600 -125.2329 -125.2329 -0.044133678 1.9155501 -1.8390579 -0.20889321 -125.2329 0 203700 -125.2329 -125.2329 0.15761685 0.073636659 0.24219919 0.15701472 -125.2329 0 203800 -125.2329 -125.2329 0.017989137 0.028048385 -0.0099858571 0.035904884 -125.2329 0 203900 -125.2329 -125.2329 -0.074675248 -0.12714958 -0.028956392 -0.067919776 -125.2329 0 204000 -125.2329 -125.2329 -0.022967022 -0.0062620711 -0.045431742 -0.017207254 -125.2329 0 204100 -125.2329 -125.2329 7.2643496e-05 -0.0011277831 0.00043390657 0.000911807 -125.2329 0 204200 -125.2329 -125.2329 1.1773626e-06 1.8545417e-05 -2.519819e-05 1.0184861e-05 -125.2329 0 204300 -125.2329 -125.2329 2.3294816e-09 -2.8226638e-08 2.7056467e-08 8.1586154e-09 -125.2329 0 204392 -125.2329 -125.2329 -4.6755071e-09 -9.4749713e-09 -3.3183597e-09 -1.2331903e-09 -125.2329 0 Loop time of 3.14531 on 1 procs for 1000 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 = -125.226715162 -125.232898826 -125.232898826 Force two-norm initial, final = 1.03104 2.62997e-11 Force max component initial, final = 1.00816 2.3432e-11 Final line search alpha, max atom move = 1 2.3432e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3785 | 2.3785 | 2.3785 | 0.0 | 75.62 Neigh | 0.21437 | 0.21437 | 0.21437 | 0.0 | 6.82 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 3.45 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.04 Other | | 0.4423 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204392 -125.30154 -125.30154 -147.99721 15.13619 -0.97234288 -458.15548 -125.30154 0 204400 -125.30685 -125.30685 18.394643 -3.1023895 -0.97901127 59.265328 -125.30685 0 204500 -125.3095 -125.3095 -3.4217776 -4.135949 -1.8587941 -4.2705899 -125.3095 0 204600 -125.30958 -125.30958 -0.131207 -0.27468528 -0.223494 0.10455828 -125.30958 0 204700 -125.30958 -125.30958 -0.13676734 -0.13961534 -0.36260822 0.091921527 -125.30958 0 204800 -125.30958 -125.30958 0.053399655 0.050471226 0.048218563 0.061509176 -125.30958 0 204900 -125.30958 -125.30958 0.003737038 -0.0094258672 0.0014972874 0.019139694 -125.30958 0 205000 -125.30958 -125.30958 0.00082497419 0.00062970756 0.0011472771 0.00069793788 -125.30958 0 205100 -125.30958 -125.30958 8.8966033e-08 6.6548936e-08 -6.7127542e-07 8.7162459e-07 -125.30958 0 205200 -125.30958 -125.30958 -9.1218206e-09 -1.4481248e-08 -4.5158572e-09 -8.3683571e-09 -125.30958 0 205300 -125.30958 -125.30958 -8.5496246e-10 -1.904756e-09 -3.0287775e-09 2.3686462e-09 -125.30958 0 205312 -125.30958 -125.30958 -2.1282056e-10 -9.4989012e-10 1.7059957e-09 -1.3945673e-09 -125.30958 0 Loop time of 2.49572 on 1 procs for 920 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 = -125.301539925 -125.309578216 -125.309578216 Force two-norm initial, final = 1.15873 8.06875e-12 Force max component initial, final = 1.13311 4.21723e-12 Final line search alpha, max atom move = 1 4.21723e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8157 | 1.8157 | 1.8157 | 0.0 | 72.75 Neigh | 0.30394 | 0.30394 | 0.30394 | 0.0 | 12.18 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 4.92 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.05 Other | | 0.2519 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48649 ave 48649 max 48649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48649 Ave neighs/atom = 419.388 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205312 -125.38689 -125.38689 -164.87378 6.3395675 0.80520138 -501.76612 -125.38689 0 205400 -125.39647 -125.39647 -5.9199609 -6.3439609 -9.0253174 -2.3906045 -125.39647 0 205500 -125.39671 -125.39671 5.2756771 -1.1516105 6.1361817 10.84246 -125.39671 0 205600 -125.39672 -125.39672 0.2376637 0.50456685 0.22910379 -0.020679535 -125.39672 0 205700 -125.39672 -125.39672 -1.619953 -0.78363655 -2.0830594 -1.9931631 -125.39672 0 205800 -125.39672 -125.39672 0.017331817 0.011625261 0.0099687405 0.030401448 -125.39672 0 205900 -125.39672 -125.39672 0.023178267 0.042667541 0.023950315 0.0029169464 -125.39672 0 206000 -125.39672 -125.39672 0.04599638 0.059725184 0.12244975 -0.044185794 -125.39672 0 206100 -125.39672 -125.39672 0.0001894346 -9.4515819e-05 0.00043412216 0.00022869744 -125.39672 0 206200 -125.39672 -125.39672 1.1019222e-06 4.103531e-06 -3.9328766e-06 3.1351122e-06 -125.39672 0 206300 -125.39672 -125.39672 2.5515222e-08 3.7890896e-08 1.5921252e-08 2.2733518e-08 -125.39672 0 206344 -125.39672 -125.39672 3.4194861e-10 9.1461968e-11 4.6209062e-10 4.7229324e-10 -125.39672 0 Loop time of 2.76301 on 1 procs for 1032 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 = -125.386887556 -125.396722295 -125.396722295 Force two-norm initial, final = 1.26853 9.4203e-12 Force max component initial, final = 1.2403 2.01517e-12 Final line search alpha, max atom move = 1 2.01517e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1112 | 2.1112 | 2.1112 | 0.0 | 76.41 Neigh | 0.33283 | 0.33283 | 0.33283 | 0.0 | 12.05 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 4.22 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.05 Other | | 0.2008 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 193 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206344 -125.48104 -125.48104 -178.69794 -6.9339192 4.0729102 -533.23281 -125.48104 0 206400 -125.49195 -125.49195 -3.8624321 -6.5293426 5.161348 -10.219302 -125.49195 0 206500 -125.49237 -125.49237 8.746132 13.054453 2.150864 11.033079 -125.49237 0 206600 -125.49241 -125.49241 0.48266954 0.079350486 -0.13887636 1.5075345 -125.49241 0 206700 -125.49241 -125.49241 0.0033368266 0.18345973 -0.032070442 -0.14137881 -125.49241 0 206800 -125.49241 -125.49241 0.079444566 -0.1891666 0.6096237 -0.1821234 -125.49241 0 206900 -125.49241 -125.49241 0.030093273 -0.010139414 0.0029085873 0.097510647 -125.49241 0 207000 -125.49241 -125.49241 0.011151791 0.018390122 -0.00014365955 0.015208912 -125.49241 0 207100 -125.49241 -125.49241 -5.4014374e-05 -0.00029985686 0.00037576001 -0.00023794627 -125.49241 0 207117 -125.49241 -125.49241 0.0048930095 0.0041333589 0.0046299617 0.005915708 -125.49241 0 Loop time of 2.45315 on 1 procs for 773 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 = -125.481044441 -125.492409425 -125.492409425 Force two-norm initial, final = 1.34809 2.12113e-05 Force max component initial, final = 1.31732 1.46152e-05 Final line search alpha, max atom move = 1 1.46152e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7657 | 1.7657 | 1.7657 | 0.0 | 71.98 Neigh | 0.32765 | 0.32765 | 0.32765 | 0.0 | 13.36 Comm | 0.072614 | 0.072614 | 0.072614 | 0.0 | 2.96 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.04 Other | | 0.286 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207117 -125.58067 -125.58067 -182.86521 -25.751942 15.097049 -537.94074 -125.58067 0 207200 -125.59219 -125.59219 1.99681 2.6962399 -4.0091548 7.303345 -125.59219 0 207300 -125.59253 -125.59253 -11.405802 -18.503622 -12.707827 -3.0059585 -125.59253 0 207400 -125.59254 -125.59254 0.038717283 0.14257757 -0.16210768 0.13568196 -125.59254 0 207500 -125.59254 -125.59254 -0.022453568 -0.038673146 -0.049469172 0.020781613 -125.59254 0 207600 -125.59254 -125.59254 -0.0045576941 0.011033774 -0.034412023 0.0097051664 -125.59254 0 207700 -125.59254 -125.59254 -0.0024200591 -0.0023084207 -0.0026155656 -0.0023361911 -125.59254 0 207800 -125.59254 -125.59254 -0.00027766784 -0.001120287 -0.0012185622 0.0015058457 -125.59254 0 207900 -125.59254 -125.59254 2.6203364e-06 1.77691e-06 3.5249933e-06 2.5591058e-06 -125.59254 0 207992 -125.59254 -125.59254 -9.237902e-10 -8.9861692e-10 -9.3928653e-10 -9.3346714e-10 -125.59254 0 Loop time of 2.74131 on 1 procs for 875 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 = -125.580674314 -125.592542811 -125.592542811 Force two-norm initial, final = 1.36237 5.13738e-12 Force max component initial, final = 1.32813 2.31772e-12 Final line search alpha, max atom move = 1 2.31772e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0576 | 2.0576 | 2.0576 | 0.0 | 75.06 Neigh | 0.26731 | 0.26731 | 0.26731 | 0.0 | 9.75 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 5.64 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.015763 | 0.015763 | 0.015763 | 0.0 | 0.58 Other | | 0.2458 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207992 -125.67894 -125.67894 -178.05288 -48.753579 27.019416 -512.42448 -125.67894 0 208000 -125.6862 -125.6862 18.734095 18.851729 18.597019 18.753536 -125.6862 0 208100 -125.68966 -125.68966 -26.936419 -35.624321 -7.0010653 -38.18387 -125.68966 0 208200 -125.68979 -125.68979 0.16424942 0.88591031 0.50589818 -0.89906024 -125.68979 0 208300 -125.6898 -125.6898 -0.45017117 -1.1612559 -2.26197 2.0727124 -125.6898 0 208400 -125.6898 -125.6898 -0.029653362 0.071238746 0.065581999 -0.22578083 -125.6898 0 208500 -125.6898 -125.6898 0.020638004 0.010327976 -0.033942028 0.085528063 -125.6898 0 208600 -125.6898 -125.6898 -0.032504977 -0.03406209 -0.093597045 0.030144204 -125.6898 0 208700 -125.6898 -125.6898 -0.11645807 -0.36429575 0.31369049 -0.29876896 -125.6898 0 208800 -125.6898 -125.6898 -0.005006717 -0.0028084906 -0.0073872932 -0.0048243671 -125.6898 0 208900 -125.6898 -125.6898 -0.00077069582 -0.00066495143 -0.0013463277 -0.00030080835 -125.6898 0 209000 -125.6898 -125.6898 -2.9563526e-07 -7.4180347e-07 -2.5461736e-07 1.0951504e-07 -125.6898 0 209100 -125.6898 -125.6898 2.1513325e-07 7.3401834e-07 2.2361644e-07 -3.1223502e-07 -125.6898 0 209146 -125.6898 -125.6898 4.0786929e-10 -1.6473058e-09 -1.6662279e-09 4.5371415e-09 -125.6898 0 Loop time of 3.86113 on 1 procs for 1154 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.678935392 -125.689797349 -125.689797349 Force two-norm initial, final = 1.30317 1.88311e-11 Force max component initial, final = 1.26438 1.11963e-11 Final line search alpha, max atom move = 1 1.11963e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9037 | 2.9037 | 2.9037 | 0.0 | 75.20 Neigh | 0.38435 | 0.38435 | 0.38435 | 0.0 | 9.95 Comm | 0.15712 | 0.15712 | 0.15712 | 0.0 | 4.07 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.04 Other | | 0.4141 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 159 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209146 -125.76567 -125.76567 -154.46859 -74.722754 46.648002 -435.33102 -125.76567 0 209200 -125.77311 -125.77311 -2.7905569 -3.5835558 -11.957982 7.1698672 -125.77311 0 209300 -125.77351 -125.77351 2.1635883 1.7820053 4.3004051 0.4083544 -125.77351 0 209400 -125.77354 -125.77354 -0.020024014 0.026477251 -0.33340628 0.24685699 -125.77354 0 209500 -125.77354 -125.77354 0.011624105 0.012265549 0.018547788 0.0040589777 -125.77354 0 209600 -125.77354 -125.77354 -0.014579047 -0.017702908 -0.027302917 0.0012686827 -125.77354 0 209700 -125.77354 -125.77354 -0.029513356 -0.042690925 -0.020046028 -0.025803116 -125.77354 0 209800 -125.77354 -125.77354 -0.0074492615 -0.015833381 -0.0052783905 -0.001236013 -125.77354 0 209900 -125.77354 -125.77354 0.007304807 0.010343376 0.0073942586 0.0041767862 -125.77354 0 210000 -125.77354 -125.77354 3.3241135e-05 4.3862983e-05 -0.00014534616 0.00020120658 -125.77354 0 210100 -125.77354 -125.77354 6.1605641e-05 7.2071228e-05 -6.4438681e-06 0.00011918956 -125.77354 0 210200 -125.77354 -125.77354 1.282471e-05 1.091622e-05 2.4278234e-05 3.2796764e-06 -125.77354 0 210279 -125.77354 -125.77354 3.2724252e-08 2.2510401e-08 2.7206157e-08 4.8456197e-08 -125.77354 0 Loop time of 2.77627 on 1 procs for 1133 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 = -125.765669183 -125.773543046 -125.773543046 Force two-norm initial, final = 1.12253 1.55746e-10 Force max component initial, final = 1.07356 1.19509e-10 Final line search alpha, max atom move = 1 1.19509e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1651 | 2.1651 | 2.1651 | 0.0 | 77.99 Neigh | 0.28863 | 0.28863 | 0.28863 | 0.0 | 10.40 Comm | 0.067031 | 0.067031 | 0.067031 | 0.0 | 2.41 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.05 Other | | 0.2538 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210279 -125.82801 -125.82801 -111.31765 -100.35456 72.131642 -305.73002 -125.82801 0 210300 -125.8313 -125.8313 3.1237523 -0.96505091 -4.3282451 14.664553 -125.8313 0 210400 -125.83182 -125.83182 -17.30321 -21.44287 -12.229071 -18.237688 -125.83182 0 210500 -125.83186 -125.83186 1.2550918 2.8690924 1.1725587 -0.27637559 -125.83186 0 210600 -125.83186 -125.83186 -0.23023986 0.58967898 -0.26595834 -1.0144402 -125.83186 0 210700 -125.83186 -125.83186 -0.1065843 -0.15265261 -0.0051221198 -0.16197816 -125.83186 0 210800 -125.83186 -125.83186 -0.058359119 -0.22112598 0.14844088 -0.10239225 -125.83186 0 210900 -125.83186 -125.83186 -0.020268957 -0.040844248 -0.080636709 0.060674085 -125.83186 0 211000 -125.83186 -125.83186 0.0088807213 -0.26245854 0.15033189 0.13876881 -125.83186 0 211100 -125.83186 -125.83186 -0.019652972 -0.024678053 -0.02041085 -0.013870013 -125.83186 0 211200 -125.83186 -125.83186 -0.0047007582 0.0024545314 0.012163688 -0.028720494 -125.83186 0 211300 -125.83186 -125.83186 6.884876e-05 -0.00046907576 -0.00023357436 0.00090919639 -125.83186 0 211400 -125.83186 -125.83186 -5.2129534e-07 -0.00026450701 0.00023865458 2.4288542e-05 -125.83186 0 211484 -125.83186 -125.83186 -6.3531974e-08 -4.0834797e-08 -8.3264831e-08 -6.6496294e-08 -125.83186 0 Loop time of 2.84612 on 1 procs for 1205 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 = -125.828013631 -125.831860941 -125.831860941 Force two-norm initial, final = 0.83131 2.95413e-10 Force max component initial, final = 0.753612 2.05149e-10 Final line search alpha, max atom move = 1 2.05149e-10 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1139 | 2.1139 | 2.1139 | 0.0 | 74.27 Neigh | 0.37674 | 0.37674 | 0.37674 | 0.0 | 13.24 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 4.11 Output | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.44 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.05 Other | | 0.2245 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 184 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211484 -125.85631 -125.85631 -50.911246 -119.19465 100.43925 -133.97834 -125.85631 0 211500 -125.85694 -125.85694 1.6773069 -30.917443 34.322335 1.6270291 -125.85694 0 211600 -125.85706 -125.85706 0.14014223 0.0020046247 0.62629567 -0.20787359 -125.85706 0 211700 -125.85706 -125.85706 -0.19870857 -0.070369123 -0.4319553 -0.093801289 -125.85706 0 211800 -125.85706 -125.85706 0.035341802 0.046248362 0.28007876 -0.22030172 -125.85706 0 211900 -125.85706 -125.85706 0.077639236 0.076518054 0.12782514 0.028574516 -125.85706 0 212000 -125.85706 -125.85706 -0.015055337 -0.0246245 -0.013899802 -0.0066417088 -125.85706 0 212100 -125.85706 -125.85706 0.0002389972 0.0053326269 -3.3319398e-05 -0.0045823159 -125.85706 0 212200 -125.85706 -125.85706 -0.0019637816 -0.0026108405 -0.002048178 -0.0012323263 -125.85706 0 212300 -125.85706 -125.85706 3.585338e-06 4.0733948e-06 3.6290301e-06 3.0535892e-06 -125.85706 0 212400 -125.85706 -125.85706 2.6791486e-09 1.4170318e-08 -4.4027965e-08 3.7895092e-08 -125.85706 0 212447 -125.85706 -125.85706 -1.7793709e-08 -3.9437175e-08 -3.7135484e-09 -1.0230402e-08 -125.85706 0 Loop time of 3.00479 on 1 procs for 963 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 = -125.85631097 -125.857061545 -125.857061545 Force two-norm initial, final = 0.512239 1.01628e-10 Force max component initial, final = 0.330148 9.71852e-11 Final line search alpha, max atom move = 1 9.71852e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5272 | 2.5272 | 2.5272 | 0.0 | 84.10 Neigh | 0.14574 | 0.14574 | 0.14574 | 0.0 | 4.85 Comm | 0.091547 | 0.091547 | 0.091547 | 0.0 | 3.05 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.04 Other | | 0.2388 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 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 : 212447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212447 -125.84959 -125.84959 14.382982 -121.5597 120.88887 43.819781 -125.84959 0 212500 -125.84972 -125.84972 -0.54462287 -0.70601307 -0.35815452 -0.56970101 -125.84972 0 212600 -125.84973 -125.84973 -0.15884751 -0.19484631 0.054178114 -0.33587433 -125.84973 0 212700 -125.84973 -125.84973 -0.085852809 -0.27091247 -0.28421106 0.2975651 -125.84973 0 212800 -125.84973 -125.84973 -0.11034287 0.49405978 -1.3699331 0.54484475 -125.84973 0 212900 -125.84973 -125.84973 -0.012753105 -0.043382738 0.074987291 -0.069863868 -125.84973 0 213000 -125.84973 -125.84973 -0.00012762539 -0.00088254654 -0.00011899918 0.00061866954 -125.84973 0 213100 -125.84973 -125.84973 -0.00014092245 -5.2859519e-05 -0.00032770183 -4.2205995e-05 -125.84973 0 213200 -125.84973 -125.84973 -2.1807838e-08 4.9713933e-07 -3.9041358e-07 -1.7214926e-07 -125.84973 0 213230 -125.84973 -125.84973 -4.5464739e-09 -1.9243221e-08 -5.28974e-09 1.0893539e-08 -125.84973 0 Loop time of 2.39965 on 1 procs for 783 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 = -125.849586246 -125.849726977 -125.849726977 Force two-norm initial, final = 0.436705 6.46518e-11 Force max component initial, final = 0.299507 4.74257e-11 Final line search alpha, max atom move = 1 4.74257e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9479 | 1.9479 | 1.9479 | 0.0 | 81.17 Neigh | 0.053068 | 0.053068 | 0.053068 | 0.0 | 2.21 Comm | 0.073037 | 0.073037 | 0.073037 | 0.0 | 3.04 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.013264 | 0.013264 | 0.013264 | 0.0 | 0.55 Other | | 0.3122 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 213230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213230 -125.81043 -125.81043 81.190019 17.137668 8.6943125 217.73808 -125.81043 0 213300 -125.81204 -125.81204 -3.8973947 5.053437 -3.5836371 -13.161984 -125.81204 0 213400 -125.81212 -125.81212 0.095628823 0.88123006 -0.38974258 -0.204601 -125.81212 0 213500 -125.81212 -125.81212 -0.095687238 -0.15523123 -0.15590386 0.024073374 -125.81212 0 213600 -125.81212 -125.81212 0.034401351 -0.088267218 0.1203597 0.071111574 -125.81212 0 213700 -125.81212 -125.81212 0.0038989938 0.049143349 -0.018689347 -0.01875702 -125.81212 0 213800 -125.81212 -125.81212 -0.00094469744 -0.0030952589 -0.0054079388 0.0056691053 -125.81212 0 213900 -125.81212 -125.81212 -0.0016687194 -0.0026672282 -0.0013069497 -0.0010319804 -125.81212 0 213944 -125.81212 -125.81212 -1.4099183e-06 0.00031844656 -0.00034750406 2.4827747e-05 -125.81212 0 Loop time of 2.33996 on 1 procs for 714 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.810431367 -125.812118523 -125.812118523 Force two-norm initial, final = 0.55277 1.18062e-06 Force max component initial, final = 0.536496 8.56433e-07 Final line search alpha, max atom move = 1 8.56433e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 72.90 Neigh | 0.2544 | 0.2544 | 0.2544 | 0.0 | 10.87 Comm | 0.085001 | 0.085001 | 0.085001 | 0.0 | 3.63 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.04 Other | | 0.2936 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 213944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213944 -125.77216 -125.77216 77.703986 -104.72257 115.56284 222.27169 -125.77216 0 214000 -125.77392 -125.77392 3.7848701 3.0362608 15.892031 -7.5736818 -125.77392 0 214100 -125.774 -125.774 0.15975814 2.8667411 -1.8280457 -0.55942098 -125.774 0 214200 -125.774 -125.774 0.32519232 0.78647377 0.75589436 -0.56679117 -125.774 0 214300 -125.774 -125.774 0.0034830553 0.012753431 0.00018511375 -0.0024893788 -125.774 0 214400 -125.774 -125.774 1.4430616e-05 0.00067487752 0.00095012555 -0.0015817112 -125.774 0 214500 -125.774 -125.774 -3.8214729e-06 -3.2614633e-05 3.4415726e-06 1.7708642e-05 -125.774 0 214600 -125.774 -125.774 4.5698799e-06 1.6345729e-05 1.2320037e-05 -1.4956126e-05 -125.774 0 214700 -125.774 -125.774 1.972401e-08 -3.9658349e-07 4.6372872e-07 -7.9731985e-09 -125.774 0 214800 -125.774 -125.774 -7.2749186e-10 -8.5396956e-10 -3.8252842e-10 -9.459776e-10 -125.774 0 214856 -125.774 -125.774 1.878682e-10 -2.5332179e-10 3.5344724e-09 -2.717546e-09 -125.774 0 Loop time of 2.86226 on 1 procs for 912 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.772163659 -125.773998998 -125.773998998 Force two-norm initial, final = 0.681439 1.10811e-11 Force max component initial, final = 0.547775 8.71081e-12 Final line search alpha, max atom move = 1 8.71081e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3129 | 2.3129 | 2.3129 | 0.0 | 80.81 Neigh | 0.15358 | 0.15358 | 0.15358 | 0.0 | 5.37 Comm | 0.099521 | 0.099521 | 0.099521 | 0.0 | 3.48 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.04 Other | | 0.2948 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 214856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214856 -125.72283 -125.72283 104.4367 -89.847704 111.48907 291.66874 -125.72283 0 214900 -125.72562 -125.72562 10.940654 -4.5001403 -2.3203684 39.64247 -125.72562 0 215000 -125.72576 -125.72576 -9.4372454 -14.785029 -3.7160973 -9.8106095 -125.72576 0 215100 -125.72577 -125.72577 -0.16981512 -0.76854142 -0.13336535 0.39246143 -125.72577 0 215200 -125.72577 -125.72577 0.016819048 0.093916107 -0.039827198 -0.0036317641 -125.72577 0 215300 -125.72577 -125.72577 -0.049889686 0.21422901 -0.3447434 -0.019154664 -125.72577 0 215400 -125.72577 -125.72577 -0.0079998619 -0.041393366 0.012673661 0.0047201192 -125.72577 0 215489 -125.72577 -125.72577 0.012456411 0.032857532 0.0029571945 0.001554506 -125.72577 0 Loop time of 2.14471 on 1 procs for 633 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 = -125.722833765 -125.725772744 -125.725772744 Force two-norm initial, final = 0.817695 9.6675e-05 Force max component initial, final = 0.718941 8.10273e-05 Final line search alpha, max atom move = 1 8.10273e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6459 | 1.6459 | 1.6459 | 0.0 | 76.74 Neigh | 0.19068 | 0.19068 | 0.19068 | 0.0 | 8.89 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 6.08 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.1767 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215489 -125.67313 -125.67313 106.96651 -77.350715 98.941424 299.30883 -125.67313 0 215500 -125.67559 -125.67559 -45.159713 -134.46594 -31.784043 30.770843 -125.67559 0 215600 -125.67622 -125.67622 0.16673601 0.156198 0.95150965 -0.60749962 -125.67622 0 215700 -125.67622 -125.67622 -0.0052396293 -0.13520093 0.35441198 -0.23492994 -125.67622 0 215800 -125.67623 -125.67623 0.0051047988 0.00028472316 0.0061732764 0.0088563967 -125.67623 0 215900 -125.67623 -125.67623 0.020218704 0.03456544 0.0085243539 0.017566316 -125.67623 0 216000 -125.67623 -125.67623 -0.066243195 -0.066729956 -0.10215094 -0.029848688 -125.67623 0 216100 -125.67623 -125.67623 -0.00048964931 0.010417981 -0.017095251 0.0052083222 -125.67623 0 216200 -125.67623 -125.67623 0.0010830292 0.0010943352 0.0010418845 0.0011128677 -125.67623 0 216300 -125.67623 -125.67623 3.6828441e-06 -7.2745938e-06 5.141327e-05 -3.3090144e-05 -125.67623 0 216400 -125.67623 -125.67623 -5.1971189e-08 -1.4221084e-07 7.954831e-08 -9.325104e-08 -125.67623 0 216409 -125.67623 -125.67623 -2.5472304e-08 -1.0776267e-08 -3.5488534e-08 -3.015211e-08 -125.67623 0 Loop time of 3.07178 on 1 procs for 920 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 = -125.673133669 -125.676225991 -125.676225991 Force two-norm initial, final = 0.818147 1.23978e-10 Force max component initial, final = 0.73797 8.75169e-11 Final line search alpha, max atom move = 1 8.75169e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4158 | 2.4158 | 2.4158 | 0.0 | 78.65 Neigh | 0.29878 | 0.29878 | 0.29878 | 0.0 | 9.73 Comm | 0.13541 | 0.13541 | 0.13541 | 0.0 | 4.41 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.04 Other | | 0.2202 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 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 : 216409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216409 -125.62853 -125.62853 97.581728 -63.424546 81.876123 274.29361 -125.62853 0 216500 -125.63106 -125.63106 -0.64685529 5.7194453 -13.465801 5.8057902 -125.63106 0 216600 -125.63109 -125.63109 0.27888378 0.27161104 0.33481602 0.23022429 -125.63109 0 216700 -125.63109 -125.63109 -0.26802279 -0.18980665 -0.29288629 -0.32137541 -125.63109 0 216800 -125.63109 -125.63109 0.0026439971 0.0019743019 0.0022968437 0.0036608458 -125.63109 0 216900 -125.63109 -125.63109 0.0078448539 0.050615883 -0.0062386721 -0.020842649 -125.63109 0 217000 -125.63109 -125.63109 0.001939078 0.0029283545 0.0016723599 0.0012165197 -125.63109 0 217100 -125.63109 -125.63109 0.0058625016 0.0048037638 0.0034536672 0.0093300737 -125.63109 0 217200 -125.63109 -125.63109 1.61432e-05 6.9211195e-05 1.316659e-05 -3.3948184e-05 -125.63109 0 217300 -125.63109 -125.63109 -6.093971e-10 2.6873775e-09 -5.4058372e-09 8.9026836e-10 -125.63109 0 217328 -125.63109 -125.63109 2.8481595e-09 2.102979e-09 2.2960448e-09 4.1454548e-09 -125.63109 0 Loop time of 2.94879 on 1 procs for 919 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.62853242 -125.631092068 -125.631092068 Force two-norm initial, final = 0.739425 1.84098e-11 Force max component initial, final = 0.67648 1.02234e-11 Final line search alpha, max atom move = 1 1.02234e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2914 | 2.2914 | 2.2914 | 0.0 | 77.71 Neigh | 0.19498 | 0.19498 | 0.19498 | 0.0 | 6.61 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 3.45 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.04 Other | | 0.3593 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217328 -125.59192 -125.59192 82.118089 -47.614715 64.598944 229.37004 -125.59192 0 217400 -125.59366 -125.59366 1.0449057 -0.87749289 3.1287216 0.88348843 -125.59366 0 217500 -125.59369 -125.59369 -0.0045623304 0.012544952 0.024937175 -0.051169118 -125.59369 0 217600 -125.59369 -125.59369 0.1433253 -0.0026712652 0.07542042 0.35722675 -125.59369 0 217700 -125.59369 -125.59369 1.6642499e-05 4.08002e-05 0.00016034466 -0.00015121737 -125.59369 0 217786 -125.59369 -125.59369 -1.1457427e-05 -0.00054281345 0.00034910758 0.00015933359 -125.59369 0 Loop time of 1.5194 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 = -125.591920273 -125.593692424 -125.593692424 Force two-norm initial, final = 0.612862 1.82962e-06 Force max component initial, final = 0.565831 1.33944e-06 Final line search alpha, max atom move = 1 1.33944e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 74.99 Neigh | 0.12689 | 0.12689 | 0.12689 | 0.0 | 8.35 Comm | 0.046042 | 0.046042 | 0.046042 | 0.0 | 3.03 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.2062 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217786 -125.56494 -125.56494 61.187862 -32.902551 46.436211 170.02993 -125.56494 0 217800 -125.56572 -125.56572 -0.49663472 4.6109688 -8.6605846 2.5597116 -125.56572 0 217900 -125.56592 -125.56592 0.93929241 2.6829501 -0.23101167 0.36593882 -125.56592 0 218000 -125.56592 -125.56592 -0.77444642 -0.75617816 -0.034269306 -1.5328918 -125.56592 0 218100 -125.56592 -125.56592 -0.047477187 -0.072023663 -0.022612594 -0.047795305 -125.56592 0 218163 -125.56592 -125.56592 -0.019428004 -0.022421722 -0.017923657 -0.017938633 -125.56592 0 Loop time of 1.28949 on 1 procs for 377 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 = -125.564936547 -125.565920852 -125.565920852 Force two-norm initial, final = 0.452325 0.000120191 Force max component initial, final = 0.419538 5.53356e-05 Final line search alpha, max atom move = 1 5.53356e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98143 | 0.98143 | 0.98143 | 0.0 | 76.11 Neigh | 0.11583 | 0.11583 | 0.11583 | 0.0 | 8.98 Comm | 0.066631 | 0.066631 | 0.066631 | 0.0 | 5.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.04 Other | | 0.1249 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 218163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218163 -125.54822 -125.54822 35.532447 -21.792064 25.173689 103.21571 -125.54822 0 218200 -125.54857 -125.54857 1.1521344 11.036479 -2.489769 -5.0903068 -125.54857 0 218300 -125.5486 -125.5486 0.49799171 -0.092316063 1.5189046 0.067386578 -125.5486 0 218400 -125.5486 -125.5486 0.078160683 -0.059500202 -0.072233591 0.36621584 -125.5486 0 218500 -125.5486 -125.5486 -0.11911953 -0.21130968 0.13067308 -0.27672198 -125.5486 0 218600 -125.5486 -125.5486 0.15434556 0.19383516 0.15769099 0.11151052 -125.5486 0 218700 -125.5486 -125.5486 0.063584852 0.095035571 0.071970939 0.023748045 -125.5486 0 218800 -125.5486 -125.5486 0.078278038 0.089686949 0.091486895 0.053660271 -125.5486 0 218900 -125.5486 -125.5486 0.066154163 0.1022379 0.066430606 0.02979398 -125.5486 0 219000 -125.5486 -125.5486 -0.00055434306 0.00060894509 -0.00043181228 -0.001840162 -125.5486 0 219100 -125.5486 -125.5486 -7.1656251e-05 0.00023104121 -0.00012018357 -0.00032582638 -125.5486 0 219200 -125.5486 -125.5486 1.5363013e-05 2.8342724e-05 -2.2648337e-06 2.0011149e-05 -125.5486 0 219300 -125.5486 -125.5486 -6.094875e-09 3.1606848e-09 2.8651508e-09 -2.431046e-08 -125.5486 0 219400 -125.5486 -125.5486 -7.25994e-10 -3.7404966e-10 -7.7236187e-10 -1.0315705e-09 -125.5486 0 219418 -125.5486 -125.5486 1.2714142e-09 1.6574214e-09 2.988674e-10 1.8579538e-09 -125.5486 0 Loop time of 3.94053 on 1 procs for 1255 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 = -125.54822348 -125.54860266 -125.54860266 Force two-norm initial, final = 0.273875 6.36966e-12 Force max component initial, final = 0.254721 4.5851e-12 Final line search alpha, max atom move = 1 4.5851e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2122 | 3.2122 | 3.2122 | 0.0 | 81.52 Neigh | 0.26661 | 0.26661 | 0.26661 | 0.0 | 6.77 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 3.12 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.013876 | 0.013876 | 0.013876 | 0.0 | 0.35 Other | | 0.3245 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 219418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219418 -125.54211 -125.54211 12.638339 -7.7916786 8.2142935 37.492403 -125.54211 0 219500 -125.54217 -125.54217 -0.17612744 -0.86097622 -0.232871 0.56546489 -125.54217 0 219600 -125.54217 -125.54217 -0.057087875 -0.07777062 -0.048917933 -0.044575071 -125.54217 0 219700 -125.54217 -125.54217 -0.092005215 -0.1235016 -0.056296109 -0.096217941 -125.54217 0 219800 -125.54217 -125.54217 0.035223638 -0.17950539 0.19016306 0.095013233 -125.54217 0 219900 -125.54217 -125.54217 -5.6217118e-05 0.00039658909 -0.00091074113 0.00034550069 -125.54217 0 220000 -125.54217 -125.54217 8.4477124e-05 0.00024508939 -0.00018926901 0.00019761099 -125.54217 0 220100 -125.54217 -125.54217 2.0111519e-06 3.0819389e-06 -3.6132586e-07 3.3128427e-06 -125.54217 0 220195 -125.54217 -125.54217 -5.4762737e-09 -5.7221234e-09 -6.2745919e-09 -4.4321057e-09 -125.54217 0 Loop time of 2.10698 on 1 procs for 777 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 = -125.542113562 -125.542166276 -125.542166276 Force two-norm initial, final = 0.0990656 2.74139e-11 Force max component initial, final = 0.0925352 1.54869e-11 Final line search alpha, max atom move = 1 1.54869e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7632 | 1.7632 | 1.7632 | 0.0 | 83.69 Neigh | 0.063861 | 0.063861 | 0.063861 | 0.0 | 3.03 Comm | 0.067204 | 0.067204 | 0.067204 | 0.0 | 3.19 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.05 Other | | 0.2115 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 220195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220195 -125.54662 -125.54662 -8.3397085 4.4065852 -3.9459747 -25.479736 -125.54662 0 220200 -125.54664 -125.54664 1.2698661 6.5007554 3.671648 -6.3628053 -125.54664 0 220300 -125.54664 -125.54664 -0.25766682 -0.26995054 -0.24602256 -0.25702737 -125.54664 0 220400 -125.54664 -125.54664 -0.1325659 -0.40200064 0.023694951 -0.01939202 -125.54664 0 220500 -125.54664 -125.54664 -0.099729069 -0.057853215 -0.13252709 -0.10880691 -125.54664 0 220600 -125.54664 -125.54664 0.0051499925 0.28882691 0.0036283229 -0.27700525 -125.54664 0 220700 -125.54664 -125.54664 0.0023576767 -8.5769378e-05 0.003692332 0.0034664676 -125.54664 0 220800 -125.54664 -125.54664 -0.00047477794 -0.0035513297 -0.00095721948 0.0030842153 -125.54664 0 220840 -125.54664 -125.54664 0.0002117 -0.00067032818 0.00090003629 0.00040539189 -125.54664 0 Loop time of 1.11736 on 1 procs for 645 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 = -125.546619341 -125.546642508 -125.546642508 Force two-norm initial, final = 0.0660801 4.04879e-06 Force max component initial, final = 0.062889 2.22141e-06 Final line search alpha, max atom move = 1 2.22141e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93218 | 0.93218 | 0.93218 | 0.0 | 83.43 Neigh | 0.016022 | 0.016022 | 0.016022 | 0.0 | 1.43 Comm | 0.065625 | 0.065625 | 0.065625 | 0.0 | 5.87 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.06 Other | | 0.1027 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 220840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220840 -125.56179 -125.56179 -31.935007 17.08045 -23.310673 -89.574797 -125.56179 0 220900 -125.56206 -125.56206 1.8441611 2.4125005 2.2258555 0.89412729 -125.56206 0 221000 -125.56208 -125.56208 -0.24661725 0.22836696 -0.6591448 -0.3090739 -125.56208 0 221100 -125.56208 -125.56208 -0.25728626 -0.27426629 -0.47260868 -0.024983821 -125.56208 0 221200 -125.56208 -125.56208 -0.10048027 -0.14045395 -0.12927624 -0.031710613 -125.56208 0 221300 -125.56208 -125.56208 -0.0022267954 0.0083967718 -0.024838949 0.0097617915 -125.56208 0 221400 -125.56208 -125.56208 0.00042111831 -0.002535386 0.00036647146 0.0034322695 -125.56208 0 221500 -125.56208 -125.56208 0.0017737305 -0.00035269369 0.00055750205 0.005116383 -125.56208 0 221600 -125.56208 -125.56208 0.00042928765 -0.00010579517 8.2127792e-05 0.0013115303 -125.56208 0 221700 -125.56208 -125.56208 1.6256576e-07 -1.618281e-05 1.791442e-05 -1.2439127e-06 -125.56208 0 221800 -125.56208 -125.56208 -1.8912172e-09 -1.0835057e-07 -5.5680636e-07 6.5948328e-07 -125.56208 0 221900 -125.56208 -125.56208 9.9811395e-10 1.2644672e-09 9.3236969e-10 7.9750495e-10 -125.56208 0 221956 -125.56208 -125.56208 3.8448307e-09 -5.6666806e-09 6.8333918e-09 1.0367781e-08 -125.56208 0 Loop time of 2.77977 on 1 procs for 1116 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 = -125.561789947 -125.562076986 -125.562076986 Force two-norm initial, final = 0.237403 3.37497e-11 Force max component initial, final = 0.221083 2.55893e-11 Final line search alpha, max atom move = 1 2.55893e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2798 | 2.2798 | 2.2798 | 0.0 | 82.01 Neigh | 0.10319 | 0.10319 | 0.10319 | 0.0 | 3.71 Comm | 0.088906 | 0.088906 | 0.088906 | 0.0 | 3.20 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.05 Other | | 0.3061 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 70 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 : 221956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221956 -125.58731 -125.58731 -51.242997 32.620595 -38.829492 -147.52009 -125.58731 0 222000 -125.58806 -125.58806 -2.0707781 -1.4145175 -0.80955984 -3.9882571 -125.58806 0 222100 -125.58811 -125.58811 0.085125868 -0.0028544626 -0.059878635 0.3181107 -125.58811 0 222200 -125.58811 -125.58811 0.030021393 -0.052329104 0.059554867 0.082838418 -125.58811 0 222300 -125.58811 -125.58811 0.03126575 0.036604277 0.03114419 0.026048782 -125.58811 0 222400 -125.58812 -125.58812 -0.01497996 -0.02112265 -0.01864494 -0.0051722905 -125.58812 0 222500 -125.58812 -125.58812 -0.00032473033 -0.00075143449 -0.0026005564 0.0023777999 -125.58812 0 222600 -125.58812 -125.58812 -0.00046295652 -0.0056231981 -0.0015567268 0.0057910553 -125.58812 0 222700 -125.58812 -125.58812 4.3596784e-05 1.7971879e-05 -9.9728438e-05 0.00021254691 -125.58812 0 222800 -125.58812 -125.58812 -1.2013079e-07 -9.7774127e-07 1.8460802e-07 4.327409e-07 -125.58812 0 222900 -125.58812 -125.58812 1.9103424e-09 -1.9685314e-09 1.7697737e-09 5.929785e-09 -125.58812 0 223000 -125.58812 -125.58812 2.099754e-09 -1.8587364e-09 5.7523292e-09 2.4056691e-09 -125.58812 0 223010 -125.58812 -125.58812 1.975238e-09 -1.1296123e-09 1.0556046e-09 5.9997217e-09 -125.58812 0 Loop time of 2.27242 on 1 procs for 1054 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 = -125.587311847 -125.588115005 -125.588115005 Force two-norm initial, final = 0.393513 1.60636e-11 Force max component initial, final = 0.364066 1.48071e-11 Final line search alpha, max atom move = 1 1.48071e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8569 | 1.8569 | 1.8569 | 0.0 | 81.72 Neigh | 0.10293 | 0.10293 | 0.10293 | 0.0 | 4.53 Comm | 0.079002 | 0.079002 | 0.079002 | 0.0 | 3.48 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.07 Other | | 0.2315 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 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 : 223010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223010 -125.62242 -125.62242 -71.108491 41.72724 -54.582661 -200.47005 -125.62242 0 223100 -125.62392 -125.62392 -1.925603 -2.1107414 -3.0059137 -0.66015392 -125.62392 0 223200 -125.62393 -125.62393 0.065377021 1.0665967 0.22431504 -1.0947807 -125.62393 0 223300 -125.62393 -125.62393 -0.098913366 -0.52032733 -0.41098378 0.63457101 -125.62393 0 223400 -125.62393 -125.62393 0.44366628 0.55073922 -0.077581804 0.85784143 -125.62393 0 223500 -125.62393 -125.62393 0.021812136 0.012678805 0.027177784 0.025579819 -125.62393 0 223600 -125.62393 -125.62393 -0.00023314725 0.0013020579 -0.0050799101 0.0030784104 -125.62393 0 223700 -125.62393 -125.62393 -0.0079979388 0.026486714 -0.018568285 -0.031912246 -125.62393 0 223800 -125.62393 -125.62393 -9.5273595e-06 0.00017219985 -0.00019672376 -4.0581614e-06 -125.62393 0 223900 -125.62393 -125.62393 -6.0898776e-06 -2.0992968e-06 -1.0479289e-05 -5.6910474e-06 -125.62393 0 224000 -125.62393 -125.62393 5.011549e-07 9.5862529e-07 5.9876696e-08 4.849627e-07 -125.62393 0 224042 -125.62393 -125.62393 1.5131547e-09 1.4725436e-08 -3.3447808e-09 -6.8411911e-09 -125.62393 0 Loop time of 1.88639 on 1 procs for 1032 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 = -125.622419898 -125.623930151 -125.623930151 Force two-norm initial, final = 0.534573 1.43501e-10 Force max component initial, final = 0.494667 3.63258e-11 Final line search alpha, max atom move = 1 3.63258e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 79.55 Neigh | 0.12727 | 0.12727 | 0.12727 | 0.0 | 6.75 Comm | 0.075437 | 0.075437 | 0.075437 | 0.0 | 4.00 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.07 Other | | 0.1815 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 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 : 224042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224042 -125.66571 -125.66571 -87.270993 52.871551 -70.698422 -243.98611 -125.66571 0 224100 -125.6679 -125.6679 -0.93431483 1.3341238 11.419628 -15.556697 -125.6679 0 224200 -125.66797 -125.66797 -0.63996448 0.31657085 -2.0307867 -0.20567762 -125.66797 0 224300 -125.66797 -125.66797 -0.12545657 -0.19265776 -0.047992648 -0.13571931 -125.66797 0 224400 -125.66797 -125.66797 -0.00082246061 -0.016470239 0.0042285537 0.0097743038 -125.66797 0 224500 -125.66797 -125.66797 5.5360102e-05 2.4820593e-05 3.965266e-05 0.00010160705 -125.66797 0 224590 -125.66797 -125.66797 1.892761e-10 8.0037512e-09 6.512696e-09 -1.3948619e-08 -125.66797 0 Loop time of 1.20792 on 1 procs for 548 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 = -125.665708602 -125.66797343 -125.66797343 Force two-norm initial, final = 0.654221 9.01148e-11 Force max component initial, final = 0.601919 3.44128e-11 Final line search alpha, max atom move = 1 3.44128e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93012 | 0.93012 | 0.93012 | 0.0 | 77.00 Neigh | 0.11868 | 0.11868 | 0.11868 | 0.0 | 9.83 Comm | 0.061032 | 0.061032 | 0.061032 | 0.0 | 5.05 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.09731 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 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 : 224590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224590 -125.71449 -125.71449 -96.962676 65.020845 -84.790635 -271.11824 -125.71449 0 224600 -125.71638 -125.71638 -34.845563 1.7030582 52.121509 -158.36126 -125.71638 0 224700 -125.71729 -125.71729 1.0043336 1.5734188 -0.52211377 1.9616958 -125.71729 0 224800 -125.71731 -125.71731 -3.116298 -1.9679091 -4.3372021 -3.0437826 -125.71731 0 224900 -125.71731 -125.71731 0.24115203 -0.78794529 0.856825 0.65457638 -125.71731 0 225000 -125.71731 -125.71731 0.026444883 0.019244056 0.11990154 -0.059810943 -125.71731 0 225100 -125.71731 -125.71731 -0.061545995 -0.050089405 -0.082141115 -0.052407464 -125.71731 0 225200 -125.71731 -125.71731 -0.0013931553 -0.013452561 -0.02968073 0.038953825 -125.71731 0 225300 -125.71731 -125.71731 -0.036911235 -0.024152428 -0.034474559 -0.052106719 -125.71731 0 225400 -125.71731 -125.71731 -8.9869867e-07 -0.00090452101 0.00077432465 0.00012750027 -125.71731 0 225500 -125.71731 -125.71731 3.666463e-06 9.6914257e-06 1.6575045e-06 -3.4954107e-07 -125.71731 0 225600 -125.71731 -125.71731 -8.0284852e-09 2.2569468e-07 2.1294176e-08 -2.7107431e-07 -125.71731 0 225700 -125.71731 -125.71731 6.0916428e-09 5.7465654e-09 2.2359648e-08 -9.831285e-09 -125.71731 0 225800 -125.71731 -125.71731 -1.296551e-09 2.3282586e-09 -1.3513174e-09 -4.8665941e-09 -125.71731 0 225816 -125.71731 -125.71731 1.6606179e-09 1.507956e-09 1.9742202e-10 3.2764757e-09 -125.71731 0 Loop time of 2.26433 on 1 procs for 1226 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 = -125.714489204 -125.717307066 -125.717307066 Force two-norm initial, final = 0.734254 1.23055e-11 Force max component initial, final = 0.668686 8.08151e-12 Final line search alpha, max atom move = 1 8.08151e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7986 | 1.7986 | 1.7986 | 0.0 | 79.43 Neigh | 0.16078 | 0.16078 | 0.16078 | 0.0 | 7.10 Comm | 0.10433 | 0.10433 | 0.10433 | 0.0 | 4.61 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.02 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.07 Other | | 0.1988 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48860 ave 48860 max 48860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48860 Ave neighs/atom = 421.207 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225816 -125.76387 -125.76387 -93.958771 79.926304 -97.11454 -264.68808 -125.76387 0 225900 -125.76665 -125.76665 8.3186229 7.1593317 -0.55307773 18.349615 -125.76665 0 226000 -125.76668 -125.76668 -0.062352444 -0.14528366 0.83940236 -0.88117603 -125.76668 0 226100 -125.76668 -125.76668 -0.19668063 -0.15242428 0.21147358 -0.6490912 -125.76668 0 226200 -125.76668 -125.76668 -0.66228171 -0.95932206 -0.87345771 -0.15406535 -125.76668 0 226300 -125.76668 -125.76668 0.26810385 0.25299355 0.39191468 0.15940332 -125.76668 0 226400 -125.76668 -125.76668 0.017631144 0.050131459 -0.084225468 0.086987441 -125.76668 0 226500 -125.76668 -125.76668 0.015456176 -0.047024767 0.060264291 0.033129002 -125.76668 0 226600 -125.76668 -125.76668 0.00089971519 0.001399068 0.00052645613 0.00077362146 -125.76668 0 226700 -125.76668 -125.76668 2.2492949e-06 -3.3838224e-06 -2.028473e-05 3.0416437e-05 -125.76668 0 226800 -125.76668 -125.76668 4.8349486e-08 -9.6126665e-08 -8.1835524e-07 1.0595304e-06 -125.76668 0 226900 -125.76668 -125.76668 -8.718462e-08 -1.8555195e-07 -1.8629721e-08 -5.7372186e-08 -125.76668 0 226995 -125.76668 -125.76668 -1.2575781e-10 6.4906191e-11 1.7814404e-10 -6.2032367e-10 -125.76668 0 Loop time of 3.28983 on 1 procs for 1179 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 = -125.763874532 -125.766684298 -125.766684298 Force two-norm initial, final = 0.737955 2.67966e-12 Force max component initial, final = 0.652646 1.52964e-12 Final line search alpha, max atom move = 1 1.52964e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6497 | 2.6497 | 2.6497 | 0.0 | 80.54 Neigh | 0.15074 | 0.15074 | 0.15074 | 0.0 | 4.58 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 3.56 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.05 Other | | 0.3701 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 Neighbor list builds = 122 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 : 226995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226995 -125.80593 -125.80593 -78.548902 91.801885 -105.88128 -221.56731 -125.80593 0 227000 -125.8071 -125.8071 52.975821 235.63974 -41.675386 -35.036893 -125.8071 0 227100 -125.80791 -125.80791 -1.4835672 -0.88840712 -2.1029986 -1.459296 -125.80791 0 227200 -125.80792 -125.80792 0.15508815 0.13952646 0.15905531 0.16668269 -125.80792 0 227300 -125.80792 -125.80792 0.35121178 0.42134889 0.45573744 0.17654901 -125.80792 0 227400 -125.80792 -125.80792 0.013473987 0.031197666 0.018631134 -0.00940684 -125.80792 0 227500 -125.80792 -125.80792 -0.00085142608 0.0004882143 -0.00077763955 -0.002264853 -125.80792 0 227600 -125.80792 -125.80792 0.0030748144 0.00030163556 0.0028732637 0.0060495438 -125.80792 0 227700 -125.80792 -125.80792 -2.2890403e-05 0.00075553755 -0.00079664966 -2.7559104e-05 -125.80792 0 227800 -125.80792 -125.80792 0.00015844331 0.00093051406 0.00059881778 -0.0010540019 -125.80792 0 227900 -125.80792 -125.80792 -0.00041395379 -0.00097132587 -0.00039584374 0.00012530825 -125.80792 0 228000 -125.80792 -125.80792 0.00065798691 0.0004383931 0.00067340954 0.00086215809 -125.80792 0 228092 -125.80792 -125.80792 -0.00015150669 -0.0001633336 -0.00013880193 -0.00015238453 -125.80792 0 Loop time of 2.47052 on 1 procs for 1097 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 = -125.805930493 -125.807922844 -125.807922844 Force two-norm initial, final = 0.658506 9.69524e-07 Force max component initial, final = 0.546177 4.02453e-07 Final line search alpha, max atom move = 1 4.02453e-07 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9354 | 1.9354 | 1.9354 | 0.0 | 78.34 Neigh | 0.14183 | 0.14183 | 0.14183 | 0.0 | 5.74 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 5.18 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.06 Other | | 0.2633 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228092 -125.82962 -125.82962 -40.186594 104.40603 -105.94405 -119.02176 -125.82962 0 228100 -125.83007 -125.83007 -4.5021981 -1.7476301 -4.7844377 -6.9745265 -125.83007 0 228200 -125.83026 -125.83026 -0.0072974425 0.41487394 0.720157 -1.1569233 -125.83026 0 228300 -125.83026 -125.83026 0.33443028 0.18810458 0.10810333 0.70708293 -125.83026 0 228400 -125.83026 -125.83026 -0.014478769 -0.19691496 -0.077142702 0.23062135 -125.83026 0 228500 -125.83026 -125.83026 -0.031363301 -0.024329015 -0.095478614 0.025717726 -125.83026 0 228600 -125.83026 -125.83026 -0.029970408 -0.051786106 -0.10121421 0.063089093 -125.83026 0 228700 -125.83026 -125.83026 -0.0049449775 -0.021658073 -0.0036355207 0.010458661 -125.83026 0 228800 -125.83026 -125.83026 -0.00090300981 -0.0011913868 2.0625668e-05 -0.0015382683 -125.83026 0 228900 -125.83026 -125.83026 -0.00014508909 -0.0006307941 0.0001856906 9.8362114e-06 -125.83026 0 229000 -125.83026 -125.83026 -9.4901667e-05 -0.00016735672 -0.00010087358 -1.6474703e-05 -125.83026 0 229100 -125.83026 -125.83026 -1.4348371e-06 1.0570259e-06 9.910107e-07 -6.3525478e-06 -125.83026 0 229200 -125.83026 -125.83026 1.6131719e-07 -3.4515014e-07 -4.5522065e-07 1.2843224e-06 -125.83026 0 229300 -125.83026 -125.83026 6.1087563e-09 7.522688e-09 7.8265228e-09 2.9770581e-09 -125.83026 0 229400 -125.83026 -125.83026 -2.1206773e-10 3.5339896e-10 -3.9270644e-10 -5.9689572e-10 -125.83026 0 Loop time of 2.7018 on 1 procs for 1308 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 = -125.829617551 -125.83025905 -125.83025905 Force two-norm initial, final = 0.474771 2.5771e-12 Force max component initial, final = 0.293332 1.47113e-12 Final line search alpha, max atom move = 1 1.47113e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1954 | 2.1954 | 2.1954 | 0.0 | 81.26 Neigh | 0.094324 | 0.094324 | 0.094324 | 0.0 | 3.49 Comm | 0.076246 | 0.076246 | 0.076246 | 0.0 | 2.82 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.06 Other | | 0.3338 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 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 : 229400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229400 -125.82322 -125.82322 18.428444 109.81995 -97.891747 43.357134 -125.82322 0 229500 -125.82332 -125.82332 -0.019293908 -0.06192044 0.01198023 -0.0079415129 -125.82332 0 229600 -125.82332 -125.82332 0.0091639381 -0.038165415 0.0017500369 0.063907192 -125.82332 0 229700 -125.82332 -125.82332 0.0021229784 0.017770793 -0.018040522 0.0066386644 -125.82332 0 229800 -125.82332 -125.82332 0.040295592 0.023821158 0.056753943 0.040311674 -125.82332 0 229814 -125.82332 -125.82332 0.0034262251 0.0036836119 -0.0045694876 0.011164551 -125.82332 0 Loop time of 0.875087 on 1 procs for 414 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 = -125.823220018 -125.823320731 -125.823320731 Force two-norm initial, final = 0.378513 4.17273e-05 Force max component initial, final = 0.270624 2.75122e-05 Final line search alpha, max atom move = 1 2.75122e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74028 | 0.74028 | 0.74028 | 0.0 | 84.59 Neigh | 0.028786 | 0.028786 | 0.028786 | 0.0 | 3.29 Comm | 0.027306 | 0.027306 | 0.027306 | 0.0 | 3.12 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.07797 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48912 ave 48912 max 48912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48912 Ave neighs/atom = 421.655 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 : 229814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229814 -125.78044 -125.78044 86.050581 105.06494 -81.519538 234.60634 -125.78044 0 229900 -125.78242 -125.78242 -0.46946134 2.5824691 -3.1091078 -0.88174527 -125.78242 0 230000 -125.78244 -125.78244 0.27970416 0.54088526 -0.067338802 0.36556603 -125.78244 0 230100 -125.78244 -125.78244 -0.17321099 -0.021562611 -0.45927667 -0.038793673 -125.78244 0 230200 -125.78244 -125.78244 -0.061357773 -0.028851775 -0.15601815 0.00079660075 -125.78244 0 230300 -125.78244 -125.78244 -0.073692166 -0.053713009 -0.077222934 -0.090140556 -125.78244 0 230400 -125.78244 -125.78244 -0.053711897 -0.029881086 -0.048997738 -0.082256865 -125.78244 0 230500 -125.78244 -125.78244 -0.051439009 -0.038852037 -0.046504106 -0.068960883 -125.78244 0 230600 -125.78244 -125.78244 -2.0021981e-05 -0.00057309935 0.00069654967 -0.00018351627 -125.78244 0 230700 -125.78244 -125.78244 -1.4469284e-05 1.9152252e-06 -2.4791703e-05 -2.0531374e-05 -125.78244 0 230800 -125.78244 -125.78244 -1.2890501e-07 -1.04064e-07 -1.6633235e-07 -1.1631867e-07 -125.78244 0 230900 -125.78244 -125.78244 -2.1936456e-10 -1.0012228e-10 -2.6840577e-10 -2.8956562e-10 -125.78244 0 230954 -125.78244 -125.78244 -4.7291777e-10 3.8341711e-10 -2.3576033e-09 5.5543288e-10 -125.78244 0 Loop time of 2.08617 on 1 procs for 1140 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 = -125.780442456 -125.78243849 -125.78243849 Force two-norm initial, final = 0.678176 8.55575e-12 Force max component initial, final = 0.578156 5.81212e-12 Final line search alpha, max atom move = 1 5.81212e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 79.76 Neigh | 0.091302 | 0.091302 | 0.091302 | 0.0 | 4.38 Comm | 0.073816 | 0.073816 | 0.073816 | 0.0 | 3.54 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.02 Modify | 0.0016675 | 0.0016675 | 0.0016675 | 0.0 | 0.08 Other | | 0.255 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48904 ave 48904 max 48904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48904 Ave neighs/atom = 421.586 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 : 230954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230954 -125.7056 -125.7056 153.42086 88.832749 -58.280857 429.71069 -125.7056 0 231000 -125.71143 -125.71143 -1.1126477 -3.1078489 -7.7366103 7.5065163 -125.71143 0 231100 -125.71182 -125.71182 -2.2785884 9.1889508 -7.9036534 -8.1210627 -125.71182 0 231200 -125.71183 -125.71183 0.30292575 0.45137905 0.17149796 0.28590024 -125.71183 0 231300 -125.71183 -125.71183 0.093571507 0.12307465 0.085039918 0.072599956 -125.71183 0 231400 -125.71183 -125.71183 -0.0075286482 -0.045371529 0.038062472 -0.015276888 -125.71183 0 231500 -125.71183 -125.71183 -0.021512881 -0.060352955 -0.03471426 0.030528573 -125.71183 0 231600 -125.71183 -125.71183 0.00065498807 0.0055622177 -0.0054952968 0.0018980433 -125.71183 0 231700 -125.71183 -125.71183 0.00044536224 -3.6918511e-05 0.0010966957 0.00027630951 -125.71183 0 231800 -125.71183 -125.71183 -1.1996225e-05 4.7772134e-05 1.6684868e-05 -0.00010044568 -125.71183 0 231900 -125.71183 -125.71183 -2.0756675e-06 -2.6619974e-06 -1.5911931e-06 -1.973812e-06 -125.71183 0 232000 -125.71183 -125.71183 -6.5106763e-09 8.8882775e-11 -3.5766967e-08 1.6146055e-08 -125.71183 0 232100 -125.71183 -125.71183 9.8496164e-11 1.1595719e-08 -1.89174e-08 7.6171701e-09 -125.71183 0 232174 -125.71183 -125.71183 2.9190975e-09 9.3792661e-09 1.985568e-09 -2.6075415e-09 -125.71183 0 Loop time of 2.31116 on 1 procs for 1220 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 = -125.705603004 -125.711829282 -125.711829282 Force two-norm initial, final = 1.11845 2.61276e-11 Force max component initial, final = 1.05919 2.31276e-11 Final line search alpha, max atom move = 1 2.31276e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7855 | 1.7855 | 1.7855 | 0.0 | 77.26 Neigh | 0.16958 | 0.16958 | 0.16958 | 0.0 | 7.34 Comm | 0.077538 | 0.077538 | 0.077538 | 0.0 | 3.35 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.07 Other | | 0.2765 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232174 -125.61173 -125.61173 202.69217 65.404995 -35.324075 577.9956 -125.61173 0 232200 -125.62135 -125.62135 -4.2920608 14.406802 -13.340755 -13.94223 -125.62135 0 232300 -125.62222 -125.62222 -1.1765205 -11.341202 -26.814738 34.626378 -125.62222 0 232400 -125.62229 -125.62229 0.67365704 0.084642281 1.7293065 0.20702229 -125.62229 0 232500 -125.6223 -125.6223 -1.159263 1.9770528 -2.0009177 -3.453924 -125.6223 0 232600 -125.6223 -125.6223 0.033408737 0.059278427 -0.068737359 0.10968514 -125.6223 0 232700 -125.6223 -125.6223 0.020099893 0.055932335 0.020549349 -0.016182006 -125.6223 0 232800 -125.6223 -125.6223 0.0082461576 0.020374507 0.0026355991 0.0017283668 -125.6223 0 232811 -125.6223 -125.6223 -0.01090776 -0.025327122 -0.0069970988 -0.00039906087 -125.6223 0 Loop time of 1.63582 on 1 procs for 637 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 = -125.611729665 -125.622296612 -125.622296612 Force two-norm initial, final = 1.47325 6.73115e-05 Force max component initial, final = 1.42523 6.24884e-05 Final line search alpha, max atom move = 1 6.24884e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 67.04 Neigh | 0.35333 | 0.35333 | 0.35333 | 0.0 | 21.60 Comm | 0.063527 | 0.063527 | 0.063527 | 0.0 | 3.88 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.1213 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 149 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232811 -125.51254 -125.51254 221.83515 35.564851 -18.310565 648.25115 -125.51254 0 232900 -125.52517 -125.52517 -9.2527525 13.22934 -35.142262 -5.8453358 -125.52517 0 233000 -125.52538 -125.52538 -0.10889599 0.56941564 3.3530881 -4.2491917 -125.52538 0 233100 -125.52538 -125.52538 3.0050504 4.280242 1.2284195 3.5064896 -125.52538 0 233200 -125.52538 -125.52538 0.53740081 0.84048984 0.36990344 0.40180916 -125.52538 0 233300 -125.52538 -125.52538 -0.02699274 -0.028606321 -0.038019915 -0.014351983 -125.52538 0 233400 -125.52538 -125.52538 0.016226375 0.0067411957 0.015964016 0.025973915 -125.52538 0 233500 -125.52538 -125.52538 -0.0011429479 -0.0028382566 0.0020720272 -0.0026626144 -125.52538 0 233600 -125.52538 -125.52538 -1.7972251e-05 -2.0424115e-05 -2.1701366e-05 -1.1791272e-05 -125.52538 0 233700 -125.52538 -125.52538 -1.1157173e-06 -1.0790463e-06 -9.6081539e-07 -1.3072903e-06 -125.52538 0 233800 -125.52538 -125.52538 -1.1538127e-09 -1.2038441e-09 5.2299856e-10 -2.7805927e-09 -125.52538 0 233900 -125.52538 -125.52538 1.6788191e-09 4.7580114e-10 2.1016388e-09 2.4590173e-09 -125.52538 0 233911 -125.52538 -125.52538 -6.619098e-10 -1.2486223e-11 -1.5674213e-09 -4.0582186e-10 -125.52538 0 Loop time of 3.20416 on 1 procs for 1100 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 = -125.512539344 -125.525381367 -125.525381367 Force two-norm initial, final = 1.64256 5.48843e-12 Force max component initial, final = 1.59927 3.86899e-12 Final line search alpha, max atom move = 1 3.86899e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4316 | 2.4316 | 2.4316 | 0.0 | 75.89 Neigh | 0.33147 | 0.33147 | 0.33147 | 0.0 | 10.34 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 3.66 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.05 Other | | 0.3219 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233911 -125.41699 -125.41699 221.61289 10.459535 -6.0039977 660.38313 -125.41699 0 234000 -125.42976 -125.42976 1.1074659 8.5706135 -2.57103 -2.6771858 -125.42976 0 234100 -125.42996 -125.42996 0.24153734 1.720647 -1.6695949 0.67355996 -125.42996 0 234200 -125.42997 -125.42997 -0.112877 0.61478266 -0.30806708 -0.64534659 -125.42997 0 234300 -125.42997 -125.42997 -0.010146494 -0.0087065623 -0.013481977 -0.0082509436 -125.42997 0 234400 -125.42997 -125.42997 0.0072017793 0.0044431985 -0.0033574129 0.020519552 -125.42997 0 234500 -125.42997 -125.42997 0.0022981577 0.0012589109 0.0058382476 -0.00020268538 -125.42997 0 234600 -125.42997 -125.42997 -0.00039222338 -0.00056512335 -5.5109485e-05 -0.00055643731 -125.42997 0 234700 -125.42997 -125.42997 7.9531156e-08 1.0965662e-07 4.7942713e-08 8.0994136e-08 -125.42997 0 234800 -125.42997 -125.42997 2.9179437e-09 -5.0359402e-09 8.7826489e-09 5.0071224e-09 -125.42997 0 234880 -125.42997 -125.42997 -1.2474941e-08 -1.1657353e-08 -1.4387159e-08 -1.138031e-08 -125.42997 0 Loop time of 2.58866 on 1 procs for 969 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 = -125.416992233 -125.429969216 -125.429969216 Force two-norm initial, final = 1.67017 7.8462e-11 Force max component initial, final = 1.63012 3.55329e-11 Final line search alpha, max atom move = 1 3.55329e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9903 | 1.9903 | 1.9903 | 0.0 | 76.88 Neigh | 0.26248 | 0.26248 | 0.26248 | 0.0 | 10.14 Comm | 0.11578 | 0.11578 | 0.11578 | 0.0 | 4.47 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.06 Other | | 0.2184 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 153 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234880 -125.3298 -125.3298 207.88332 -7.3752733 -0.31401143 631.33924 -125.3298 0 234900 -125.33999 -125.33999 -120.01385 -3.379841 -206.89686 -149.76484 -125.33999 0 235000 -125.34139 -125.34139 -40.233939 -15.969334 -31.765905 -72.96658 -125.34139 0 235100 -125.34145 -125.34145 0.87092864 1.5910699 0.45277375 0.56894225 -125.34145 0 235200 -125.34146 -125.34146 1.1713644 1.8320644 3.3550243 -1.6729954 -125.34146 0 235300 -125.34146 -125.34146 -0.022951209 -0.027961387 -0.01713583 -0.02375641 -125.34146 0 235400 -125.34146 -125.34146 -0.00023410663 0.00097147283 -0.0025767219 0.00090292922 -125.34146 0 235500 -125.34146 -125.34146 -3.4390454e-06 8.3769691e-05 -0.00014521203 5.11252e-05 -125.34146 0 235600 -125.34146 -125.34146 -3.5312979e-06 -4.1089668e-06 -3.3720792e-06 -3.1128477e-06 -125.34146 0 235700 -125.34146 -125.34146 -3.3649616e-09 -4.6956838e-09 2.5294602e-09 -7.9286611e-09 -125.34146 0 235714 -125.34146 -125.34146 -4.8521922e-10 -7.0087515e-10 -1.8940111e-09 1.1392286e-09 -125.34146 0 Loop time of 1.64695 on 1 procs for 834 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 = -125.32979651 -125.341459824 -125.341459824 Force two-norm initial, final = 1.59605 7.19524e-12 Force max component initial, final = 1.55935 4.68045e-12 Final line search alpha, max atom move = 1 4.68045e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 71.90 Neigh | 0.20736 | 0.20736 | 0.20736 | 0.0 | 12.59 Comm | 0.067613 | 0.067613 | 0.067613 | 0.0 | 4.11 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.07 Other | | 0.1865 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 127 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 : 235714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235714 -125.25289 -125.25289 185.04748 -19.032722 2.0700266 572.10514 -125.25289 0 235800 -125.26233 -125.26233 5.8533814 6.4412643 1.4504735 9.6684064 -125.26233 0 235900 -125.26249 -125.26249 -0.17204771 -0.14717541 -0.19522926 -0.17373845 -125.26249 0 236000 -125.26249 -125.26249 -0.13959994 -0.089906313 -0.52136359 0.19247009 -125.26249 0 236100 -125.26249 -125.26249 0.0046608512 0.0088887917 0.013955642 -0.0088618798 -125.26249 0 236200 -125.26249 -125.26249 0.00061670336 0.00071197572 0.00060349284 0.00053464151 -125.26249 0 236300 -125.26249 -125.26249 4.9199746e-07 -4.5522201e-06 4.8771162e-06 1.1510964e-06 -125.26249 0 236371 -125.26249 -125.26249 -4.3348043e-09 -9.2123304e-09 -1.4649269e-09 -2.3271555e-09 -125.26249 0 Loop time of 1.55151 on 1 procs for 657 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 = -125.252886416 -125.262494159 -125.262494159 Force two-norm initial, final = 1.44707 6.51175e-11 Force max component initial, final = 1.41386 2.27809e-11 Final line search alpha, max atom move = 1 2.27809e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 73.99 Neigh | 0.19559 | 0.19559 | 0.19559 | 0.0 | 12.61 Comm | 0.043947 | 0.043947 | 0.043947 | 0.0 | 2.83 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.06 Other | | 0.1629 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 126 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 : 236371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236371 -125.18681 -125.18681 163.1137 -21.384643 5.4387938 505.28694 -125.18681 0 236400 -125.19361 -125.19361 1.3477692 5.748672 1.7846712 -3.4900355 -125.19361 0 236500 -125.19425 -125.19425 -0.52569117 -0.51607819 -0.52098603 -0.5400093 -125.19425 0 236600 -125.19425 -125.19425 0.080284788 -1.292492 0.30133536 1.232011 -125.19425 0 236700 -125.19425 -125.19425 -0.042066969 -0.23947216 0.086358147 0.026913106 -125.19425 0 236800 -125.19425 -125.19425 0.087043569 0.1039857 -0.062481684 0.21962669 -125.19425 0 236900 -125.19425 -125.19425 -0.025690196 -0.041991887 4.7627778e-06 -0.035083465 -125.19425 0 237000 -125.19425 -125.19425 -0.013894999 -0.0010981502 -0.032418024 -0.0081688221 -125.19425 0 237100 -125.19425 -125.19425 0.025246036 0.010465086 0.048272434 0.017000588 -125.19425 0 237149 -125.19425 -125.19425 0.0084088736 0.0022497583 0.008889995 0.014086868 -125.19425 0 Loop time of 1.91999 on 1 procs for 778 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.186806223 -125.194252881 -125.194252881 Force two-norm initial, final = 1.27821 4.37259e-05 Force max component initial, final = 1.24941 3.48319e-05 Final line search alpha, max atom move = 1 3.48319e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 76.25 Neigh | 0.20153 | 0.20153 | 0.20153 | 0.0 | 10.50 Comm | 0.058693 | 0.058693 | 0.058693 | 0.0 | 3.06 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.06 Other | | 0.1944 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 83 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 : 237149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237149 -125.13131 -125.13131 134.80267 -28.539625 5.2347928 427.71285 -125.13131 0 237200 -125.13655 -125.13655 -10.863337 -10.173103 -20.43747 -1.9794365 -125.13655 0 237300 -125.13671 -125.13671 0.36881566 0.56722586 0.18998693 0.3492342 -125.13671 0 237400 -125.13672 -125.13672 -0.17927608 -0.1718609 -0.17513866 -0.19082866 -125.13672 0 237500 -125.13672 -125.13672 -0.027901301 -0.14017833 0.0088290542 0.047645376 -125.13672 0 237600 -125.13672 -125.13672 0.0011709676 -0.0010235349 0.009792236 -0.0052557985 -125.13672 0 237700 -125.13672 -125.13672 0.0023369713 0.0083749882 0.0020329287 -0.003397003 -125.13672 0 237800 -125.13672 -125.13672 0.00364104 0.013196967 0.0014877727 -0.00376162 -125.13672 0 237900 -125.13672 -125.13672 -0.00037698874 0.017001616 -0.015659713 -0.0024728694 -125.13672 0 238000 -125.13672 -125.13672 6.2022715e-05 -0.00052240457 0.00079804949 -8.9576777e-05 -125.13672 0 238100 -125.13672 -125.13672 9.8046031e-07 4.8881705e-07 1.990612e-06 4.6195193e-07 -125.13672 0 238118 -125.13672 -125.13672 7.3249847e-07 1.4464122e-05 4.8996842e-06 -1.7166311e-05 -125.13672 0 Loop time of 2.21285 on 1 procs for 969 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 = -125.131308166 -125.136719771 -125.136719771 Force two-norm initial, final = 1.08355 5.69764e-08 Force max component initial, final = 1.05811 4.24672e-08 Final line search alpha, max atom move = 1 4.24672e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.765 | 1.765 | 1.765 | 0.0 | 79.76 Neigh | 0.11355 | 0.11355 | 0.11355 | 0.0 | 5.13 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 4.69 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.06 Other | | 0.2289 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 238118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238118 -125.0859 -125.0859 111.15898 -25.158466 5.5930446 353.04237 -125.0859 0 238200 -125.08958 -125.08958 -3.087507 -1.098273 -1.0081152 -7.1561328 -125.08958 0 238300 -125.08963 -125.08963 -0.0015154419 -0.056924019 0.08221222 -0.029834527 -125.08963 0 238400 -125.08963 -125.08963 0.039142727 -0.034078412 0.062589438 0.088917156 -125.08963 0 238500 -125.08963 -125.08963 -0.043911815 -0.46650795 -0.041529907 0.37630241 -125.08963 0 238600 -125.08963 -125.08963 -0.0072611532 -0.0097179041 -0.011547531 -0.00051802467 -125.08963 0 238659 -125.08963 -125.08963 -0.00011509181 -2.994856e-05 1.9791083e-05 -0.00033511796 -125.08963 0 Loop time of 0.980729 on 1 procs for 541 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 = -125.085904184 -125.08963246 -125.08963246 Force two-norm initial, final = 0.894648 1.56662e-06 Force max component initial, final = 0.873753 8.29395e-07 Final line search alpha, max atom move = 1 8.29395e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69065 | 0.69065 | 0.69065 | 0.0 | 70.42 Neigh | 0.13883 | 0.13883 | 0.13883 | 0.0 | 14.16 Comm | 0.054834 | 0.054834 | 0.054834 | 0.0 | 5.59 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.09553 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238659 -125.05015 -125.05015 84.414807 -25.820312 2.7198546 276.34488 -125.05015 0 238700 -125.05234 -125.05234 23.279372 28.520777 36.079572 5.2377685 -125.05234 0 238800 -125.05248 -125.05248 1.6965656 -0.16771267 3.7200247 1.5373848 -125.05248 0 238900 -125.05248 -125.05248 -0.83705505 -1.1895338 -1.5797954 0.25816406 -125.05248 0 239000 -125.05249 -125.05249 -0.21973742 -0.6367965 0.12834165 -0.15075741 -125.05249 0 239100 -125.05249 -125.05249 0.2414989 0.62493911 -0.49075705 0.59031465 -125.05249 0 239200 -125.05249 -125.05249 -0.00354989 -0.054900998 0.042349014 0.0019023136 -125.05249 0 239300 -125.05249 -125.05249 0.0040852702 0.02106974 -0.0028734268 -0.0059405028 -125.05249 0 239400 -125.05249 -125.05249 -0.0012005495 -0.0019773888 -0.0004729436 -0.0011513162 -125.05249 0 239500 -125.05249 -125.05249 0.0013988571 0.0020999756 0.0018027657 0.00029382991 -125.05249 0 239512 -125.05249 -125.05249 6.5457537e-05 6.672059e-05 6.2795281e-05 6.685674e-05 -125.05249 0 Loop time of 1.63516 on 1 procs for 853 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 = -125.050147563 -125.052485524 -125.052485524 Force two-norm initial, final = 0.701666 3.12753e-07 Force max component initial, final = 0.68418 1.65526e-07 Final line search alpha, max atom move = 1 1.65526e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 78.50 Neigh | 0.14296 | 0.14296 | 0.14296 | 0.0 | 8.74 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 3.51 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.07 Other | | 0.1497 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 239512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239512 -125.02362 -125.02362 61.253549 -21.033391 0.80108043 203.99296 -125.02362 0 239600 -125.0249 -125.0249 -2.7866709 -4.3956939 -0.44588938 -3.5184294 -125.0249 0 239700 -125.02492 -125.02492 -0.89661954 -1.1095722 -1.049295 -0.53099142 -125.02492 0 239800 -125.02492 -125.02492 0.20334916 0.27119649 0.30109345 0.037757546 -125.02492 0 239900 -125.02492 -125.02492 -0.030618581 -0.027795278 -0.034074676 -0.02998579 -125.02492 0 240000 -125.02492 -125.02492 -0.0050302354 0.0082429684 -0.002311539 -0.021022136 -125.02492 0 240100 -125.02492 -125.02492 -0.0148008 -0.019429659 -0.0098205534 -0.015152189 -125.02492 0 240200 -125.02492 -125.02492 -0.00848536 -0.012160049 -0.0043825147 -0.008913516 -125.02492 0 240300 -125.02492 -125.02492 0.00019030666 0.00046881529 0.00028575898 -0.0001836543 -125.02492 0 240336 -125.02492 -125.02492 -2.3335491e-06 7.2159968e-05 2.6159597e-05 -0.00010532021 -125.02492 0 Loop time of 1.9135 on 1 procs for 824 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 = -125.023620428 -125.024919008 -125.024919008 Force two-norm initial, final = 0.518513 4.77362e-07 Force max component initial, final = 0.505196 2.60829e-07 Final line search alpha, max atom move = 1 2.60829e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 74.76 Neigh | 0.22909 | 0.22909 | 0.22909 | 0.0 | 11.97 Comm | 0.086893 | 0.086893 | 0.086893 | 0.0 | 4.54 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.06 Other | | 0.1656 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240336 -125.00588 -125.00588 42.151272 -13.564663 2.2391821 137.7793 -125.00588 0 240400 -125.00646 -125.00646 -0.9488403 0.60439872 -1.2259944 -2.2249252 -125.00646 0 240500 -125.00648 -125.00648 -1.3621073 -0.838938 -1.4901944 -1.7571894 -125.00648 0 240600 -125.00648 -125.00648 0.30991072 0.45755047 -0.15646632 0.62864801 -125.00648 0 240700 -125.00648 -125.00648 -0.0085167849 -0.011438749 -0.015296019 0.0011844129 -125.00648 0 240800 -125.00648 -125.00648 0.045179304 0.049393355 0.033814806 0.05232975 -125.00648 0 240900 -125.00648 -125.00648 0.00017746808 0.00012243366 -0.00018751241 0.00059748297 -125.00648 0 241000 -125.00648 -125.00648 0.00028612293 -0.00013896816 0.00061666494 0.00038067201 -125.00648 0 241100 -125.00648 -125.00648 -7.8950039e-06 -8.9639454e-06 -8.2948729e-06 -6.4261935e-06 -125.00648 0 241200 -125.00648 -125.00648 4.5683533e-09 1.40123e-08 -9.6851563e-09 9.3779167e-09 -125.00648 0 241249 -125.00648 -125.00648 -2.87615e-09 -3.6855163e-09 -1.2644102e-09 -3.6785235e-09 -125.00648 0 Loop time of 1.8685 on 1 procs for 913 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 = -125.005884662 -125.00647635 -125.00647635 Force two-norm initial, final = 0.349928 1.52874e-11 Force max component initial, final = 0.341287 9.1307e-12 Final line search alpha, max atom move = 1 9.1307e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5448 | 1.5448 | 1.5448 | 0.0 | 82.67 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 5.49 Comm | 0.053666 | 0.053666 | 0.053666 | 0.0 | 2.87 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.06 Other | | 0.1662 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 241249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241249 -124.99672 -124.99672 22.307784 -4.9108562 1.906347 69.92786 -124.99672 0 241300 -124.99688 -124.99688 -0.59862 -1.6092694 0.058435317 -0.24502587 -124.99688 0 241400 -124.99688 -124.99688 -0.032325662 0.010508582 -0.036153396 -0.071332173 -124.99688 0 241500 -124.99688 -124.99688 -0.044484468 -0.067268921 -0.076909456 0.010724974 -124.99688 0 241600 -124.99688 -124.99688 -0.010810775 -0.011281305 -0.011323349 -0.0098276705 -124.99688 0 241700 -124.99688 -124.99688 0.0010242647 0.00097148393 0.0012797056 0.00082160461 -124.99688 0 241800 -124.99688 -124.99688 7.8846393e-06 4.2442246e-06 5.1126841e-06 1.4297009e-05 -124.99688 0 241900 -124.99688 -124.99688 -1.9277271e-08 1.0321886e-07 -1.067459e-07 -5.4304779e-08 -124.99688 0 241959 -124.99688 -124.99688 1.4565156e-10 -9.6300512e-10 1.2776665e-10 1.2721932e-09 -124.99688 0 Loop time of 1.29235 on 1 procs for 710 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 = -124.996721536 -124.996880456 -124.996880456 Force two-norm initial, final = 0.17736 1.09721e-11 Force max component initial, final = 0.173241 3.15178e-12 Final line search alpha, max atom move = 1 3.15178e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 82.94 Neigh | 0.038168 | 0.038168 | 0.038168 | 0.0 | 2.95 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 3.30 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.08 Other | | 0.1385 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 241959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241959 -124.99606 -124.99606 3.9618146 2.3159572 0.88335684 8.6861297 -124.99606 0 242000 -124.99606 -124.99606 0.50154182 -0.91586622 0.69447758 1.7260141 -124.99606 0 242100 -124.99606 -124.99606 0.082814139 0.16465255 0.020002234 0.063787632 -124.99606 0 242200 -124.99606 -124.99606 -0.011260707 -0.0078454427 0.0052119751 -0.031148653 -124.99606 0 242300 -124.99606 -124.99606 0.0044854874 -0.0021812225 0.018313277 -0.0026755925 -124.99606 0 242400 -124.99606 -124.99606 1.9598154e-05 2.5832404e-05 1.7501167e-05 1.5460891e-05 -124.99606 0 242500 -124.99606 -124.99606 8.1053612e-07 1.0104022e-06 1.1400848e-06 2.8112139e-07 -124.99606 0 242600 -124.99606 -124.99606 4.6619165e-09 2.8343603e-09 2.0644693e-09 9.0869198e-09 -124.99606 0 242633 -124.99606 -124.99606 1.221665e-08 1.4767831e-08 1.6197283e-08 5.6848368e-09 -124.99606 0 Loop time of 1.21198 on 1 procs for 674 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 = -124.99606321 -124.996064963 -124.996064963 Force two-norm initial, final = 0.0226299 5.71553e-11 Force max component initial, final = 0.0215209 4.01312e-11 Final line search alpha, max atom move = 1 4.01312e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 86.48 Neigh | 0.0087917 | 0.0087917 | 0.0087917 | 0.0 | 0.73 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 3.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1164 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 242633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242633 -125.00387 -125.00387 -18.33227 3.7483127 -1.8619541 -56.88317 -125.00387 0 242700 -125.00397 -125.00397 -0.87375248 -1.0556881 -1.8298869 0.26431765 -125.00397 0 242800 -125.00397 -125.00397 -0.082482758 -0.084224771 -0.26193642 0.098712914 -125.00397 0 242900 -125.00397 -125.00397 0.0081522457 0.0073491415 -0.10035578 0.11746337 -125.00397 0 243000 -125.00397 -125.00397 0.019737133 0.083781953 0.14999711 -0.17456766 -125.00397 0 243100 -125.00397 -125.00397 -0.00015229654 -1.9808999e-05 -0.00021025566 -0.00022682495 -125.00397 0 243200 -125.00397 -125.00397 1.3049167e-05 1.2526075e-05 1.0363362e-05 1.6258065e-05 -125.00397 0 243292 -125.00397 -125.00397 1.1393513e-08 2.2363647e-08 -2.2298504e-08 3.4115397e-08 -125.00397 0 Loop time of 1.53227 on 1 procs for 659 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 = -125.003867678 -125.003973815 -125.003973815 Force two-norm initial, final = 0.144153 7.71392e-10 Force max component initial, final = 0.140936 1.47632e-10 Final line search alpha, max atom move = 1 1.47632e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 83.52 Neigh | 0.053024 | 0.053024 | 0.053024 | 0.0 | 3.46 Comm | 0.040852 | 0.040852 | 0.040852 | 0.0 | 2.67 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.07 Other | | 0.1574 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 243292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243292 -125.02019 -125.02019 -36.125048 11.576341 -1.8666636 -118.08482 -125.02019 0 243300 -125.02051 -125.02051 3.6676208 -24.869262 17.902952 17.969172 -125.02051 0 243400 -125.02066 -125.02066 -1.3116145 -0.69755864 -1.3216758 -1.9156091 -125.02066 0 243500 -125.02066 -125.02066 -0.18242568 -0.055472684 -0.17953852 -0.31226584 -125.02066 0 243600 -125.02066 -125.02066 -0.12142256 -0.17106 0.15162019 -0.34482787 -125.02066 0 243700 -125.02066 -125.02066 -0.12354543 -0.15512282 -0.064299698 -0.15121379 -125.02066 0 243800 -125.02066 -125.02066 0.11770787 0.095872987 0.11456051 0.14269012 -125.02066 0 243900 -125.02066 -125.02066 -0.0099855997 -0.025510695 0.0010564443 -0.0055025488 -125.02066 0 244000 -125.02066 -125.02066 -0.0053267249 0.008832686 0.024534908 -0.049347769 -125.02066 0 244100 -125.02066 -125.02066 -0.00050237914 0.00084960455 -0.0017826941 -0.00057404784 -125.02066 0 244200 -125.02066 -125.02066 -3.3583924e-08 -1.3129881e-06 1.2912403e-06 -7.9003944e-08 -125.02066 0 244300 -125.02066 -125.02066 5.6645524e-09 1.1896418e-08 6.3087231e-09 -1.2114838e-09 -125.02066 0 244392 -125.02066 -125.02066 -7.2209982e-10 -6.1920573e-10 -8.6339436e-10 -6.8369936e-10 -125.02066 0 Loop time of 2.32474 on 1 procs for 1100 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 = -125.020193872 -125.020660796 -125.020660796 Force two-norm initial, final = 0.299896 4.39876e-12 Force max component initial, final = 0.292553 2.13879e-12 Final line search alpha, max atom move = 1 2.13879e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.82 | 1.82 | 1.82 | 0.0 | 78.29 Neigh | 0.087802 | 0.087802 | 0.087802 | 0.0 | 3.78 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 5.11 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.06 Other | | 0.2965 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 244392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244392 -125.0453 -125.0453 -54.98899 15.101667 -2.0685779 -178.00006 -125.0453 0 244400 -125.04602 -125.04602 3.1918709 -8.93417 -9.794457 28.30424 -125.04602 0 244500 -125.04638 -125.04638 0.55285805 1.1160733 1.6211535 -1.0786526 -125.04638 0 244600 -125.04638 -125.04638 -0.071081639 -0.25547728 -0.15186556 0.19409792 -125.04638 0 244700 -125.04638 -125.04638 -0.070744811 -0.082033036 -0.048753082 -0.081448314 -125.04638 0 244800 -125.04638 -125.04638 0.00067545199 -0.10281614 0.12827944 -0.023436944 -125.04638 0 244900 -125.04638 -125.04638 0.0055481158 0.0043631482 0.0058988181 0.0063823809 -125.04638 0 245000 -125.04638 -125.04638 0.0013737332 0.0022126619 0.0010097786 0.00089875901 -125.04638 0 245100 -125.04638 -125.04638 9.8549511e-07 2.649542e-05 2.8570936e-05 -5.2109871e-05 -125.04638 0 245200 -125.04638 -125.04638 -8.9003884e-11 -7.2013628e-09 -3.4737146e-09 1.0408066e-08 -125.04638 0 245300 -125.04638 -125.04638 8.1716943e-11 -5.3320288e-10 -8.7834266e-10 1.6566964e-09 -125.04638 0 245317 -125.04638 -125.04638 -3.6151508e-10 -3.9309734e-10 -3.3415188e-10 -3.5729603e-10 -125.04638 0 Loop time of 1.85524 on 1 procs for 925 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 = -125.045298043 -125.04638392 -125.04638392 Force two-norm initial, final = 0.451561 2.09324e-12 Force max component initial, final = 0.440934 9.73549e-13 Final line search alpha, max atom move = 1 9.73549e-13 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 75.28 Neigh | 0.1216 | 0.1216 | 0.1216 | 0.0 | 6.55 Comm | 0.064586 | 0.064586 | 0.064586 | 0.0 | 3.48 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.08 Other | | 0.2708 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 245317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245317 -125.07956 -125.07956 -74.656327 18.187815 -3.8121428 -238.34465 -125.07956 0 245400 -125.0815 -125.0815 -2.5324203 -7.8139652 -12.374534 12.591238 -125.0815 0 245500 -125.08154 -125.08154 0.62138823 0.13001646 0.70465045 1.0294978 -125.08154 0 245600 -125.08154 -125.08154 -0.014507695 -0.047594656 0.18794748 -0.1838759 -125.08154 0 245700 -125.08154 -125.08154 0.024091406 -0.22894235 0.087889259 0.21332731 -125.08154 0 245800 -125.08154 -125.08154 -0.026171699 0.032821913 -0.073111032 -0.038225979 -125.08154 0 245900 -125.08154 -125.08154 0.006629413 0.0084792145 0.0051693508 0.0062396737 -125.08154 0 246000 -125.08154 -125.08154 0.010722513 0.01393819 0.0094750214 0.0087543271 -125.08154 0 246100 -125.08154 -125.08154 -7.4074825e-05 -0.00045698668 -0.0005926996 0.00082746181 -125.08154 0 246200 -125.08154 -125.08154 -1.1696035e-06 -1.0101812e-05 7.8146457e-06 -1.2216443e-06 -125.08154 0 246300 -125.08154 -125.08154 -2.3870199e-08 -5.0487884e-07 1.1230505e-06 -6.8978226e-07 -125.08154 0 246322 -125.08154 -125.08154 -1.4175792e-07 -1.8345579e-06 2.5660013e-06 -1.1567172e-06 -125.08154 0 Loop time of 2.17819 on 1 procs for 1005 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 = -125.079563823 -125.081541498 -125.081541498 Force two-norm initial, final = 0.604182 8.60426e-09 Force max component initial, final = 0.590296 6.35351e-09 Final line search alpha, max atom move = 1 6.35351e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7011 | 1.7011 | 1.7011 | 0.0 | 78.10 Neigh | 0.16929 | 0.16929 | 0.16929 | 0.0 | 7.77 Comm | 0.084199 | 0.084199 | 0.084199 | 0.0 | 3.87 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.07 Other | | 0.2218 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 246322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246322 -125.12345 -125.12345 -91.89824 22.462378 -3.7664576 -294.39064 -125.12345 0 246400 -125.12652 -125.12652 21.216565 5.8562519 27.314364 30.47908 -125.12652 0 246500 -125.12656 -125.12656 -0.18657067 -0.56994227 -0.54312759 0.55335784 -125.12656 0 246600 -125.12657 -125.12657 0.42029252 0.238172 0.64623226 0.37647328 -125.12657 0 246700 -125.12657 -125.12657 0.00081312651 -0.00014733669 -0.0005962877 0.0031830039 -125.12657 0 246800 -125.12657 -125.12657 -5.7207892e-06 -2.0355274e-05 1.0843762e-05 -7.6508562e-06 -125.12657 0 246900 -125.12657 -125.12657 8.2898001e-07 8.0305651e-07 8.3115151e-07 8.5273202e-07 -125.12657 0 247000 -125.12657 -125.12657 -5.0241204e-10 -4.9998911e-09 -1.0159835e-08 1.365249e-08 -125.12657 0 247100 -125.12657 -125.12657 3.6769968e-11 -5.9211973e-10 5.6300826e-10 1.3942136e-10 -125.12657 0 247138 -125.12657 -125.12657 1.6634949e-09 2.5997631e-09 2.5525678e-09 -1.6184627e-10 -125.12657 0 Loop time of 1.78841 on 1 procs for 816 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 = -125.123451635 -125.126565112 -125.126565112 Force two-norm initial, final = 0.746429 9.36343e-12 Force max component initial, final = 0.728901 6.43451e-12 Final line search alpha, max atom move = 1 6.43451e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3598 | 1.3598 | 1.3598 | 0.0 | 76.04 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 6.10 Comm | 0.071513 | 0.071513 | 0.071513 | 0.0 | 4.00 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.06 Other | | 0.2467 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 247138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247138 -125.17738 -125.17738 -112.35537 21.245324 -5.3025875 -353.00885 -125.17738 0 247200 -125.18177 -125.18177 -3.7773034 -9.1283157 -1.34855 -0.85504447 -125.18177 0 247300 -125.18192 -125.18192 2.0128797 1.9370007 -5.0488196 9.1504579 -125.18192 0 247400 -125.18193 -125.18193 0.096075159 0.5080097 -0.0024367181 -0.21734751 -125.18193 0 247500 -125.18193 -125.18193 -0.56530853 -1.6530411 -0.12298936 0.080104825 -125.18193 0 247600 -125.18193 -125.18193 0.03784991 -0.14324264 0.047193561 0.20959881 -125.18193 0 247662 -125.18193 -125.18193 -0.00078436288 -0.01508747 0.0075656484 0.0051687333 -125.18193 0 Loop time of 1.15057 on 1 procs for 524 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 = -125.177382884 -125.181925776 -125.181925776 Force two-norm initial, final = 0.893945 4.40714e-05 Force max component initial, final = 0.87374 3.73263e-05 Final line search alpha, max atom move = 1 3.73263e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80746 | 0.80746 | 0.80746 | 0.0 | 70.18 Neigh | 0.18304 | 0.18304 | 0.18304 | 0.0 | 15.91 Comm | 0.042249 | 0.042249 | 0.042249 | 0.0 | 3.67 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.07 Other | | 0.1169 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 131 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247662 -125.24174 -125.24174 -130.44766 20.165098 -4.5079985 -407.00008 -125.24174 0 247700 -125.24754 -125.24754 -41.947284 -26.675863 -25.163008 -74.002983 -125.24754 0 247800 -125.2479 -125.2479 0.54390834 0.1519058 0.067460923 1.4123583 -125.2479 0 247900 -125.24792 -125.24792 1.0581203 0.18558303 0.76249449 2.2262835 -125.24792 0 248000 -125.24792 -125.24792 -0.3364672 0.059864589 -1.1362935 0.067027273 -125.24792 0 248100 -125.24792 -125.24792 0.019423853 -0.0038149426 0.018077732 0.044008771 -125.24792 0 248200 -125.24792 -125.24792 0.040209992 0.040561038 0.073608086 0.0064608515 -125.24792 0 248300 -125.24792 -125.24792 0.0092676844 0.0013050742 0.024324048 0.0021739308 -125.24792 0 248400 -125.24792 -125.24792 0.014493172 0.024383553 0.012067431 0.0070285325 -125.24792 0 248500 -125.24792 -125.24792 -0.0027971731 -0.0015609965 -0.0025512867 -0.0042792359 -125.24792 0 248600 -125.24792 -125.24792 0.00012444055 -0.00010550198 0.00029252483 0.00018629879 -125.24792 0 248700 -125.24792 -125.24792 -4.36538e-05 -0.00013460541 -9.6247956e-06 1.3268804e-05 -125.24792 0 248800 -125.24792 -125.24792 2.3958428e-08 2.188966e-08 3.4892825e-08 1.5092797e-08 -125.24792 0 248883 -125.24792 -125.24792 -5.6175188e-10 -1.4769535e-10 2.675944e-10 -1.8051547e-09 -125.24792 0 Loop time of 3.60509 on 1 procs for 1221 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 = -125.241743114 -125.247924213 -125.247924213 Force two-norm initial, final = 1.03006 7.51267e-12 Force max component initial, final = 1.00696 4.46617e-12 Final line search alpha, max atom move = 1 4.46617e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8522 | 2.8522 | 2.8522 | 0.0 | 79.12 Neigh | 0.23339 | 0.23339 | 0.23339 | 0.0 | 6.47 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 3.13 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.05 Other | | 0.4045 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 166 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248883 -125.31663 -125.31663 -148.86648 14.404161 -4.205561 -456.79803 -125.31663 0 248900 -125.32341 -125.32341 3.7215559 -9.8662172 -1.3495929 22.380478 -125.32341 0 249000 -125.32461 -125.32461 -0.81096884 -1.1375123 -1.8982815 0.60288725 -125.32461 0 249100 -125.32462 -125.32462 1.3701438 0.0007732737 2.9203846 1.1892737 -125.32462 0 249200 -125.32462 -125.32462 0.12567092 0.063709983 0.11223348 0.20106932 -125.32462 0 249300 -125.32462 -125.32462 -0.0094681962 0.016475491 -0.011443885 -0.033436194 -125.32462 0 249400 -125.32462 -125.32462 -0.0021712828 -0.0088470157 0.0032673816 -0.0009342144 -125.32462 0 249500 -125.32462 -125.32462 -0.00012376925 -0.00016039219 -0.00027584748 6.4931902e-05 -125.32462 0 249600 -125.32462 -125.32462 0.0001410155 0.00018148515 0.00016135369 8.0207645e-05 -125.32462 0 249700 -125.32462 -125.32462 5.2599845e-10 -3.8286908e-09 1.4922867e-09 3.9143995e-09 -125.32462 0 249758 -125.32462 -125.32462 2.5536764e-09 6.350065e-09 -2.9369928e-09 4.2479571e-09 -125.32462 0 Loop time of 2.57936 on 1 procs for 875 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 = -125.316625845 -125.324624904 -125.324624904 Force two-norm initial, final = 1.15526 2.03169e-11 Force max component initial, final = 1.12963 1.56936e-11 Final line search alpha, max atom move = 1 1.56936e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0283 | 2.0283 | 2.0283 | 0.0 | 78.64 Neigh | 0.20091 | 0.20091 | 0.20091 | 0.0 | 7.79 Comm | 0.08496 | 0.08496 | 0.08496 | 0.0 | 3.29 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.05 Other | | 0.2637 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249758 -125.40155 -125.40155 -162.32463 9.0923501 0.30261413 -496.36885 -125.40155 0 249800 -125.41064 -125.41064 5.7662045 11.204027 -11.19956 17.294146 -125.41064 0 249900 -125.41122 -125.41122 -0.31266879 -1.3016198 0.42905566 -0.065442268 -125.41122 0 250000 -125.41122 -125.41122 -0.53569021 -1.0590031 0.24562039 -0.7936879 -125.41122 0 250100 -125.41122 -125.41122 0.20450974 0.36693605 0.22107505 0.025518118 -125.41122 0 250200 -125.41122 -125.41122 -0.43930373 -0.25202988 -0.31828889 -0.74759242 -125.41122 0 250300 -125.41122 -125.41122 -0.28537142 -0.33944471 -0.12678684 -0.3898827 -125.41122 0 250400 -125.41122 -125.41122 -0.13343613 -0.059619104 -0.2272612 -0.1134281 -125.41122 0 250500 -125.41122 -125.41122 0.10963597 0.0772442 0.096435033 0.15522868 -125.41122 0 250600 -125.41122 -125.41122 -0.16811395 -0.075150603 -0.18233454 -0.24685669 -125.41122 0 250700 -125.41122 -125.41122 -0.051173754 0.0061506864 -0.11748142 -0.042190531 -125.41122 0 250800 -125.41122 -125.41122 -0.083527713 0.026212511 -0.15535709 -0.12143856 -125.41122 0 250900 -125.41122 -125.41122 -0.00040360808 -0.0034883437 -0.0021484543 0.0044259738 -125.41122 0 251000 -125.41122 -125.41122 0.003679165 0.0041044203 0.0037255639 0.0032075107 -125.41122 0 251100 -125.41122 -125.41122 -0.0011428023 -0.0010354681 -0.0011396805 -0.0012532583 -125.41122 0 251200 -125.41122 -125.41122 -4.1203832e-07 -1.8770602e-05 -7.103002e-05 8.8564507e-05 -125.41122 0 251300 -125.41122 -125.41122 -1.5269916e-07 -1.1200802e-07 -2.2083566e-07 -1.2525378e-07 -125.41122 0 251360 -125.41122 -125.41122 -9.0100174e-09 -6.1815805e-09 -2.1198261e-08 3.4978955e-10 -125.41122 0 Loop time of 3.6627 on 1 procs for 1602 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 = -125.401553049 -125.411220934 -125.411220934 Force two-norm initial, final = 1.25505 5.46981e-11 Force max component initial, final = 1.22683 5.2367e-11 Final line search alpha, max atom move = 1 5.2367e-11 Iterations, force evaluations = 1602 3204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7758 | 2.7758 | 2.7758 | 0.0 | 75.79 Neigh | 0.31452 | 0.31452 | 0.31452 | 0.0 | 8.59 Comm | 0.1801 | 0.1801 | 0.1801 | 0.0 | 4.92 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.01 Modify | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.41 Other | | 0.3769 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 146 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251360 -125.49448 -125.49448 -173.82245 -5.0514824 5.3423305 -521.75819 -125.49448 0 251400 -125.50446 -125.50446 17.463489 -49.479586 4.6446456 97.225406 -125.50446 0 251500 -125.50538 -125.50538 -0.2329341 1.35891 1.7490879 -3.8068003 -125.50538 0 251600 -125.50539 -125.50539 -0.20382709 0.2918084 -0.49048681 -0.41280286 -125.50539 0 251700 -125.50539 -125.50539 0.43717764 0.70873859 0.2683392 0.33445511 -125.50539 0 251800 -125.50539 -125.50539 -0.35619344 -0.35260894 -0.17364641 -0.54232496 -125.50539 0 251900 -125.50539 -125.50539 0.061598524 0.27695146 0.36388171 -0.4560376 -125.50539 0 252000 -125.50539 -125.50539 0.27032612 0.1668345 0.36879365 0.27535021 -125.50539 0 252100 -125.50539 -125.50539 0.0011322786 -0.15093999 0.0078568048 0.14648002 -125.50539 0 252200 -125.50539 -125.50539 -0.0006410836 0.0015394826 0.00020170526 -0.0036644386 -125.50539 0 252300 -125.50539 -125.50539 -3.1225208e-05 -0.00017323663 0.00021408413 -0.00013452312 -125.50539 0 252400 -125.50539 -125.50539 -4.6619735e-07 -6.9394382e-07 -3.3537211e-07 -3.6927613e-07 -125.50539 0 252470 -125.50539 -125.50539 -1.4673892e-08 -4.6757359e-08 -1.011942e-07 1.0392988e-07 -125.50539 0 Loop time of 2.79555 on 1 procs for 1110 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 = -125.494483138 -125.505388447 -125.505388447 Force two-norm initial, final = 1.3193 3.84946e-10 Force max component initial, final = 1.28884 2.56742e-10 Final line search alpha, max atom move = 1 2.56742e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1794 | 2.1794 | 2.1794 | 0.0 | 77.96 Neigh | 0.28345 | 0.28345 | 0.28345 | 0.0 | 10.14 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 4.08 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.05 Other | | 0.2169 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252470 -125.59113 -125.59113 -176.75537 -22.657042 13.698637 -521.30771 -125.59113 0 252500 -125.60138 -125.60138 -5.2280612 41.547484 -14.906486 -42.325182 -125.60138 0 252600 -125.60216 -125.60216 -1.6461661 -3.5564439 0.27151311 -1.6535676 -125.60216 0 252700 -125.60222 -125.60222 0.39719028 0.52251307 0.32288623 0.34617154 -125.60222 0 252800 -125.60223 -125.60223 -0.15756373 -0.17525731 -0.48159139 0.18415752 -125.60223 0 252900 -125.60223 -125.60223 0.013578069 -0.011908946 0.0048169218 0.047826231 -125.60223 0 253000 -125.60223 -125.60223 -0.003673408 -0.0028702185 -0.0047119359 -0.0034380695 -125.60223 0 253100 -125.60223 -125.60223 1.297425e-06 1.507264e-06 2.110611e-06 2.7439989e-07 -125.60223 0 253200 -125.60223 -125.60223 9.599701e-10 9.0152675e-08 -6.7369775e-08 -1.990299e-08 -125.60223 0 253300 -125.60223 -125.60223 1.8504103e-08 2.1902883e-08 2.9702558e-08 3.906867e-09 -125.60223 0 253400 -125.60223 -125.60223 -2.393424e-09 -7.5005938e-10 -2.117657e-11 -6.4090361e-09 -125.60223 0 253402 -125.60223 -125.60223 -2.8515879e-10 -9.9995137e-10 -2.9607419e-10 4.4054919e-10 -125.60223 0 Loop time of 2.93188 on 1 procs for 932 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.591126494 -125.602226871 -125.602226871 Force two-norm initial, final = 1.31988 3.73598e-12 Force max component initial, final = 1.28697 2.46691e-12 Final line search alpha, max atom move = 1 2.46691e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1687 | 2.1687 | 2.1687 | 0.0 | 73.97 Neigh | 0.2523 | 0.2523 | 0.2523 | 0.0 | 8.61 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 5.02 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.04 Other | | 0.3621 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253402 -125.68407 -125.68407 -167.9518 -45.791806 26.045673 -484.10926 -125.68407 0 253500 -125.69359 -125.69359 15.494789 38.497217 4.8476208 3.1395276 -125.69359 0 253600 -125.69372 -125.69372 2.3428116 1.6484784 4.2580288 1.1219278 -125.69372 0 253700 -125.69372 -125.69372 1.0132187 0.92908218 1.681968 0.42860604 -125.69372 0 253800 -125.69373 -125.69373 -0.018177612 -0.35641588 -0.35256551 0.65444855 -125.69373 0 253900 -125.69373 -125.69373 0.011403086 -0.10952997 0.60027209 -0.45653287 -125.69373 0 254000 -125.69373 -125.69373 0.049641566 0.079335032 -0.099876402 0.16946607 -125.69373 0 254100 -125.69373 -125.69373 -0.039970868 0.0065822533 -0.23766006 0.11116521 -125.69373 0 254200 -125.69373 -125.69373 0.27541091 0.14078303 0.27238552 0.41306417 -125.69373 0 254300 -125.69373 -125.69373 -0.0040997602 0.00043344812 -0.01266849 -6.423903e-05 -125.69373 0 254400 -125.69373 -125.69373 -0.013037345 -0.0026414555 0.0088860829 -0.045356662 -125.69373 0 254500 -125.69373 -125.69373 0.00016810573 0.00045743261 -3.9711728e-05 8.6596297e-05 -125.69373 0 254590 -125.69373 -125.69373 8.4106597e-06 2.0453747e-05 -5.5915238e-06 1.0369756e-05 -125.69373 0 Loop time of 3.65373 on 1 procs for 1188 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 = -125.684071984 -125.693726591 -125.693726591 Force two-norm initial, final = 1.23117 7.47988e-08 Force max component initial, final = 1.19445 5.04349e-08 Final line search alpha, max atom move = 1 5.04349e-08 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7751 | 2.7751 | 2.7751 | 0.0 | 75.95 Neigh | 0.26969 | 0.26969 | 0.26969 | 0.0 | 7.38 Comm | 0.17516 | 0.17516 | 0.17516 | 0.0 | 4.79 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.04 Other | | 0.4319 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 176 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254590 -125.76231 -125.76231 -138.75484 -70.043204 46.138554 -392.35988 -125.76231 0 254600 -125.76669 -125.76669 0.34028986 128.08634 96.813723 -223.87919 -125.76669 0 254700 -125.76859 -125.76859 -1.0362127 -1.3710152 -1.3784172 -0.35920573 -125.76859 0 254800 -125.76865 -125.76865 -1.2009966 -1.7485955 -0.4006641 -1.4537301 -125.76865 0 254900 -125.76865 -125.76865 0.1757655 0.10284091 0.28850647 0.13594913 -125.76865 0 255000 -125.76865 -125.76865 -0.022060952 -0.016099125 -0.06388498 0.01380125 -125.76865 0 255100 -125.76865 -125.76865 0.0049925085 0.005312747 0.0037054847 0.0059592939 -125.76865 0 255200 -125.76865 -125.76865 0.000327739 -0.00010303753 0.00034121634 0.00074503818 -125.76865 0 255300 -125.76865 -125.76865 -4.6495339e-07 3.2640172e-05 -8.1872154e-05 4.7837122e-05 -125.76865 0 255400 -125.76865 -125.76865 3.8774303e-09 3.0547624e-09 4.8889055e-09 3.688623e-09 -125.76865 0 255404 -125.76865 -125.76865 -5.1918209e-10 -1.3820612e-09 -1.7451573e-09 1.5696723e-09 -125.76865 0 Loop time of 2.13004 on 1 procs for 814 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 = -125.762307746 -125.768648098 -125.768648098 Force two-norm initial, final = 1.01399 8.86309e-12 Force max component initial, final = 0.967571 4.30157e-12 Final line search alpha, max atom move = 1 4.30157e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 75.45 Neigh | 0.19105 | 0.19105 | 0.19105 | 0.0 | 8.97 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 5.83 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.04 Other | | 0.2065 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255404 -125.81315 -125.81315 -91.429642 -93.424387 69.002572 -249.86711 -125.81315 0 255500 -125.81564 -125.81564 -3.3280148 -7.507152 1.6066149 -4.0835073 -125.81564 0 255600 -125.81566 -125.81566 -0.29317515 -0.65059908 -1.058216 0.82928959 -125.81566 0 255700 -125.81566 -125.81566 0.25533538 0.41187287 0.039726454 0.3144068 -125.81566 0 255800 -125.81567 -125.81567 0.016783966 -0.00043656839 0.054210607 -0.0034221392 -125.81567 0 255900 -125.81567 -125.81567 0.00078834323 -0.0017327306 -0.0014187046 0.0055164648 -125.81567 0 255911 -125.81567 -125.81567 -0.00784876 -0.018591429 0.013508194 -0.018463046 -125.81567 0 Loop time of 2.40483 on 1 procs for 507 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 = -125.813146727 -125.815665187 -125.815665187 Force two-norm initial, final = 0.693928 7.38902e-05 Force max component initial, final = 0.615933 4.5821e-05 Final line search alpha, max atom move = 1 4.5821e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7115 | 1.7115 | 1.7115 | 0.0 | 71.17 Neigh | 0.35729 | 0.35729 | 0.35729 | 0.0 | 14.86 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 4.32 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.03 Other | | 0.2312 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 134 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 : 255911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255911 -125.82879 -125.82879 -30.311032 -109.58887 94.199074 -75.543298 -125.82879 0 256000 -125.82903 -125.82903 -3.9319277 -0.89377615 -0.9370381 -9.9649687 -125.82903 0 256100 -125.82904 -125.82904 0.51807611 0.49948889 0.56854298 0.48619647 -125.82904 0 256200 -125.82904 -125.82904 -0.36525126 -0.51825248 -0.68532405 0.10782276 -125.82904 0 256300 -125.82904 -125.82904 -0.0048373111 -0.0013354419 -0.014023887 0.00084739577 -125.82904 0 256400 -125.82904 -125.82904 -0.0020248009 -0.0030389306 -0.0024890931 -0.000546379 -125.82904 0 256500 -125.82904 -125.82904 3.8427216e-05 0.00041198441 0.00051418456 -0.00081088732 -125.82904 0 256600 -125.82904 -125.82904 1.5417115e-05 4.5840713e-05 -2.1151987e-05 2.1562617e-05 -125.82904 0 256640 -125.82904 -125.82904 8.6054637e-07 1.9965801e-06 1.8898673e-07 3.9607231e-07 -125.82904 0 Loop time of 1.97662 on 1 procs for 729 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 = -125.828792392 -125.829037098 -125.829037098 Force two-norm initial, final = 0.403906 5.78381e-09 Force max component initial, final = 0.270074 4.92092e-09 Final line search alpha, max atom move = 1 4.92092e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5821 | 1.5821 | 1.5821 | 0.0 | 80.04 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 6.33 Comm | 0.051987 | 0.051987 | 0.051987 | 0.0 | 2.63 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.2164 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256640 -125.81136 -125.81136 34.060078 -109.6785 111.44759 100.41115 -125.81136 0 256700 -125.81179 -125.81179 -0.47325653 -0.36925608 -0.57705603 -0.47345748 -125.81179 0 256800 -125.8118 -125.8118 -0.28155335 -0.11939321 -0.098103711 -0.62716313 -125.8118 0 256900 -125.8118 -125.8118 -0.03237895 -0.34560855 0.31591699 -0.067445286 -125.8118 0 257000 -125.8118 -125.8118 0.034965902 0.036411056 0.031224593 0.037262055 -125.8118 0 257100 -125.8118 -125.8118 -0.0088247391 0.010563165 -0.013585472 -0.02345191 -125.8118 0 257200 -125.8118 -125.8118 0.0050000493 -0.0025444474 -0.0011130601 0.018657655 -125.8118 0 257300 -125.8118 -125.8118 0.012982318 0.023501068 0.012246711 0.0031991741 -125.8118 0 257400 -125.8118 -125.8118 -0.00014891617 -7.1989212e-05 0.0001119523 -0.00048671159 -125.8118 0 257500 -125.8118 -125.8118 -1.920202e-05 -6.8133547e-05 -4.3799785e-05 5.4327271e-05 -125.8118 0 257600 -125.8118 -125.8118 6.7898973e-07 9.110205e-07 6.017728e-07 5.2417588e-07 -125.8118 0 257700 -125.8118 -125.8118 5.8952446e-08 6.0842854e-08 5.1244284e-08 6.4770201e-08 -125.8118 0 257800 -125.8118 -125.8118 1.6686927e-09 2.3112716e-09 -2.5441834e-09 5.2389899e-09 -125.8118 0 257809 -125.8118 -125.8118 -1.1346776e-08 -2.9866722e-08 -8.3925739e-09 4.2189684e-09 -125.8118 0 Loop time of 2.97276 on 1 procs for 1169 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 = -125.811363236 -125.811797489 -125.811797489 Force two-norm initial, final = 0.461613 7.99748e-11 Force max component initial, final = 0.274633 7.36215e-11 Final line search alpha, max atom move = 1 7.36215e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4091 | 2.4091 | 2.4091 | 0.0 | 81.04 Neigh | 0.18058 | 0.18058 | 0.18058 | 0.0 | 6.07 Comm | 0.097102 | 0.097102 | 0.097102 | 0.0 | 3.27 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.06 Other | | 0.2839 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257809 -125.76791 -125.76791 89.842598 17.677703 5.2766846 246.57341 -125.76791 0 257900 -125.77 -125.77 1.7933829 7.0414762 -3.2305507 1.569223 -125.77 0 258000 -125.77003 -125.77003 -0.72595861 -0.35132539 -1.1589646 -0.66758584 -125.77003 0 258100 -125.77003 -125.77003 0.35132736 0.69543649 0.069383799 0.28916181 -125.77003 0 258200 -125.77003 -125.77003 -0.021825415 -0.024349743 -0.025516438 -0.015610063 -125.77003 0 258300 -125.77003 -125.77003 -0.011412312 -0.013558515 -0.00083213112 -0.019846288 -125.77003 0 258400 -125.77003 -125.77003 -0.0084871716 -0.027022493 -0.0083419175 0.0099028961 -125.77003 0 258500 -125.77003 -125.77003 -0.0089061124 -0.017714673 -0.0018580077 -0.007145657 -125.77003 0 258600 -125.77003 -125.77003 0.00022343983 0.0002773361 0.00012486347 0.00026811993 -125.77003 0 258700 -125.77003 -125.77003 8.8471023e-10 4.2909082e-09 6.2311453e-09 -7.8679227e-09 -125.77003 0 258800 -125.77003 -125.77003 3.3777753e-09 5.866273e-10 5.5497235e-09 3.9969751e-09 -125.77003 0 258900 -125.77003 -125.77003 2.304785e-10 2.2152757e-10 5.5049401e-10 -8.0586081e-11 -125.77003 0 258904 -125.77003 -125.77003 2.7346403e-10 3.9214005e-10 2.078431e-10 2.2040894e-10 -125.77003 0 Loop time of 2.64394 on 1 procs for 1095 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 = -125.767914312 -125.770028988 -125.770028988 Force two-norm initial, final = 0.625212 1.70793e-12 Force max component initial, final = 0.607667 9.66639e-13 Final line search alpha, max atom move = 1 9.66639e-13 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0893 | 2.0893 | 2.0893 | 0.0 | 79.02 Neigh | 0.17864 | 0.17864 | 0.17864 | 0.0 | 6.76 Comm | 0.096232 | 0.096232 | 0.096232 | 0.0 | 3.64 Output | 0.0049758 | 0.0049758 | 0.0049758 | 0.0 | 0.19 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.06 Other | | 0.2733 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 114 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 : 258904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258904 -125.72269 -125.72269 94.580285 -91.720421 104.95036 270.51092 -125.72269 0 259000 -125.72524 -125.72524 12.363061 23.534966 9.7390396 3.8151768 -125.72524 0 259100 -125.72525 -125.72525 -1.0517876 -2.1150326 -2.2067781 1.166448 -125.72525 0 259200 -125.72525 -125.72525 0.067195962 -0.549279 0.41960166 0.33126523 -125.72525 0 259300 -125.72525 -125.72525 -0.043512394 0.15686923 -0.10933664 -0.17806978 -125.72525 0 259400 -125.72525 -125.72525 -0.0017545048 -0.0030071418 -0.00083320019 -0.0014231722 -125.72525 0 259500 -125.72525 -125.72525 -1.995191e-05 -2.0347235e-05 -1.397337e-05 -2.5535124e-05 -125.72525 0 259600 -125.72525 -125.72525 -2.9918745e-08 -6.7588478e-08 -5.3353418e-08 3.1185663e-08 -125.72525 0 259688 -125.72525 -125.72525 8.6478189e-09 4.7931962e-09 9.9804641e-09 1.1169796e-08 -125.72525 0 Loop time of 2.05912 on 1 procs for 784 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 = -125.722685296 -125.72525497 -125.72525497 Force two-norm initial, final = 0.765705 4.22661e-11 Force max component initial, final = 0.666808 2.75317e-11 Final line search alpha, max atom move = 1 2.75317e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 82.91 Neigh | 0.082382 | 0.082382 | 0.082382 | 0.0 | 4.00 Comm | 0.074215 | 0.074215 | 0.074215 | 0.0 | 3.60 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Other | | 0.1942 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 259688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259688 -125.66992 -125.66992 109.74078 -83.701886 97.843767 315.08045 -125.66992 0 259700 -125.67267 -125.67267 17.739034 17.92582 31.898924 3.3923575 -125.67267 0 259800 -125.67333 -125.67333 -0.65435505 -1.1384889 -1.0869723 0.26239611 -125.67333 0 259900 -125.67335 -125.67335 0.077725954 -0.040270058 0.88253057 -0.60908265 -125.67335 0 260000 -125.67335 -125.67335 0.0072367002 -0.00069330426 0.0050177976 0.017385607 -125.67335 0 260100 -125.67335 -125.67335 -0.018191466 -0.10312539 -0.02193944 0.070490434 -125.67335 0 260200 -125.67335 -125.67335 -0.0037101505 0.038404456 -0.023081764 -0.026453143 -125.67335 0 260300 -125.67335 -125.67335 -0.00010698556 0.0010521522 -0.0014515475 7.8438576e-05 -125.67335 0 260400 -125.67335 -125.67335 0.00016637774 0.00067022623 2.3118285e-06 -0.00017340484 -125.67335 0 260500 -125.67335 -125.67335 6.6467943e-10 -5.0718068e-08 -3.1767936e-08 8.4480042e-08 -125.67335 0 260600 -125.67335 -125.67335 2.3411243e-09 -2.6021973e-10 5.5738632e-09 1.7097294e-09 -125.67335 0 260639 -125.67335 -125.67335 -2.1721355e-10 -1.7120485e-10 -7.6492732e-10 2.8449152e-10 -125.67335 0 Loop time of 1.63141 on 1 procs for 951 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 = -125.669917713 -125.673346669 -125.673346669 Force two-norm initial, final = 0.85824 3.99403e-12 Force max component initial, final = 0.776859 1.88635e-12 Final line search alpha, max atom move = 1 1.88635e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2977 | 1.2977 | 1.2977 | 0.0 | 79.54 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 6.91 Comm | 0.066623 | 0.066623 | 0.066623 | 0.0 | 4.08 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.07 Other | | 0.153 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260639 -125.61877 -125.61877 111.1581 -70.602107 85.607247 318.46916 -125.61877 0 260700 -125.62195 -125.62195 -6.4829185 -17.222101 12.471552 -14.698207 -125.62195 0 260800 -125.62214 -125.62214 -0.48347062 -1.0401055 -0.83981188 0.42950548 -125.62214 0 260900 -125.62214 -125.62214 0.14768783 0.038634784 0.027967721 0.37646098 -125.62214 0 261000 -125.62214 -125.62214 0.054928722 0.025374432 0.021387556 0.11802418 -125.62214 0 261100 -125.62214 -125.62214 -0.0046723935 0.020102607 -0.0050933598 -0.029026428 -125.62214 0 261200 -125.62214 -125.62214 1.574659e-05 0.00014968794 -4.9476731e-05 -5.2971436e-05 -125.62214 0 261300 -125.62214 -125.62214 4.1688231e-05 -2.3719926e-05 4.4530222e-05 0.0001042544 -125.62214 0 261315 -125.62214 -125.62214 -9.4045111e-05 -0.00010548856 -6.3507448e-05 -0.00011313933 -125.62214 0 Loop time of 1.70705 on 1 procs for 676 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 = -125.618774993 -125.622142383 -125.622142383 Force two-norm initial, final = 0.850583 4.13415e-07 Force max component initial, final = 0.785439 2.7902e-07 Final line search alpha, max atom move = 1 2.7902e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 77.47 Neigh | 0.17455 | 0.17455 | 0.17455 | 0.0 | 10.23 Comm | 0.060272 | 0.060272 | 0.060272 | 0.0 | 3.53 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1487 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261315 -125.57383 -125.57383 99.525681 -56.644603 71.720488 283.50116 -125.57383 0 261400 -125.57648 -125.57648 -0.5547859 -0.4343493 -0.26964034 -0.96036807 -125.57648 0 261500 -125.57651 -125.57651 2.6784006 1.7392829 0.80941488 5.486504 -125.57651 0 261600 -125.57651 -125.57651 -0.5607541 -0.24010859 -1.3267973 -0.11535644 -125.57651 0 261700 -125.57651 -125.57651 -0.032076395 0.07935902 0.09412501 -0.26971321 -125.57651 0 261800 -125.57651 -125.57651 -0.0033850181 -0.0087762993 0.015987679 -0.017366434 -125.57651 0 261900 -125.57651 -125.57651 -0.0059447344 -0.00452225 -0.0063978883 -0.0069140648 -125.57651 0 262000 -125.57651 -125.57651 -0.00023964161 -0.0015267866 -0.0016348691 0.0024427308 -125.57651 0 262100 -125.57651 -125.57651 -2.4673584e-05 -0.00019340631 -0.001203348 0.0013227336 -125.57651 0 262200 -125.57651 -125.57651 -2.1273904e-05 -3.5962109e-05 -2.1495148e-05 -6.3644544e-06 -125.57651 0 262300 -125.57651 -125.57651 -1.3792508e-08 -1.491216e-07 -2.0179221e-07 3.0953629e-07 -125.57651 0 262400 -125.57651 -125.57651 -2.1208673e-09 -3.8770885e-09 1.2741732e-09 -3.7596866e-09 -125.57651 0 262404 -125.57651 -125.57651 3.8150945e-10 2.0880462e-09 -3.032803e-10 -6.4023755e-10 -125.57651 0 Loop time of 3.3029 on 1 procs for 1089 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 = -125.57382996 -125.576513806 -125.576513806 Force two-norm initial, final = 0.751696 7.5632e-12 Force max component initial, final = 0.6994 5.15304e-12 Final line search alpha, max atom move = 1 5.15304e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5763 | 2.5763 | 2.5763 | 0.0 | 78.00 Neigh | 0.1598 | 0.1598 | 0.1598 | 0.0 | 4.84 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 4.64 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.05 Other | | 0.4114 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 107 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 : 262404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262404 -125.53739 -125.53739 83.068785 -41.718855 56.570791 234.35442 -125.53739 0 262500 -125.5392 -125.5392 1.0967268 0.083438127 1.6828896 1.5238529 -125.5392 0 262600 -125.53921 -125.53921 0.15530202 0.67357961 -0.29980538 0.092131835 -125.53921 0 262700 -125.53921 -125.53921 -0.38195272 -0.047249441 -0.72935003 -0.3692587 -125.53921 0 262800 -125.53921 -125.53921 -0.14749507 -0.43617478 -0.036798386 0.030487967 -125.53921 0 262900 -125.53921 -125.53921 -0.060502954 -0.12979297 0.019615146 -0.071331041 -125.53921 0 263000 -125.53921 -125.53921 -0.019928062 -0.004179417 -0.045053162 -0.010551607 -125.53921 0 263100 -125.53921 -125.53921 -0.0067191851 0.0013532858 -0.012062115 -0.0094487256 -125.53921 0 263200 -125.53921 -125.53921 -8.4343984e-06 4.7717196e-05 -0.00071090585 0.00063788546 -125.53921 0 263300 -125.53921 -125.53921 -5.0539004e-06 -4.6742537e-06 -6.3320844e-06 -4.1553631e-06 -125.53921 0 263400 -125.53921 -125.53921 1.0586819e-06 7.3170081e-07 1.3638769e-06 1.0804681e-06 -125.53921 0 263500 -125.53921 -125.53921 -1.1873737e-09 -3.0489416e-08 5.8334927e-08 -3.1407633e-08 -125.53921 0 263537 -125.53921 -125.53921 -1.9918341e-09 6.9620106e-09 -1.1724084e-08 -1.2134294e-09 -125.53921 0 Loop time of 2.41454 on 1 procs for 1133 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 = -125.537391745 -125.539207487 -125.539207487 Force two-norm initial, final = 0.61735 3.49727e-11 Force max component initial, final = 0.578309 2.89368e-11 Final line search alpha, max atom move = 1 2.89368e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9627 | 1.9627 | 1.9627 | 0.0 | 81.29 Neigh | 0.099778 | 0.099778 | 0.099778 | 0.0 | 4.13 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 4.70 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.07 Other | | 0.2366 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 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 : 263537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263537 -125.51073 -125.51073 59.925846 -31.770294 40.229143 171.31869 -125.51073 0 263600 -125.5117 -125.5117 -2.2321873 -1.3727041 -4.0856346 -1.2382232 -125.5117 0 263700 -125.51172 -125.51172 0.18557647 0.14737195 0.53209982 -0.12274235 -125.51172 0 263800 -125.51172 -125.51172 -0.31453661 -0.40846247 -0.1967053 -0.33844207 -125.51172 0 263900 -125.51172 -125.51172 -0.095886616 -0.10815863 -0.050722031 -0.12877919 -125.51172 0 264000 -125.51172 -125.51172 0.033022205 0.16748854 0.051246286 -0.11966821 -125.51172 0 264100 -125.51172 -125.51172 -0.010940013 0.014878922 0.0084487314 -0.056147692 -125.51172 0 264200 -125.51172 -125.51172 -0.023103102 -0.011422904 -0.020935358 -0.036951046 -125.51172 0 264300 -125.51172 -125.51172 -0.00056280595 -0.0014096323 -0.00093045791 0.00065167233 -125.51172 0 264400 -125.51172 -125.51172 -0.00027599918 -0.002151178 0.0014781337 -0.00015495319 -125.51172 0 264500 -125.51172 -125.51172 -8.7565613e-05 0.00018202682 -0.00013989641 -0.00030482725 -125.51172 0 264600 -125.51172 -125.51172 -1.5631478e-08 -7.4844978e-08 -6.9988821e-08 9.7939364e-08 -125.51172 0 264627 -125.51172 -125.51172 -3.4449937e-06 -3.3085148e-06 -3.5279739e-06 -3.4984923e-06 -125.51172 0 Loop time of 2.76272 on 1 procs for 1090 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 = -125.510733011 -125.511720184 -125.511720184 Force two-norm initial, final = 0.451321 1.49552e-08 Force max component initial, final = 0.422854 8.70914e-09 Final line search alpha, max atom move = 1 8.70914e-09 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0996 | 2.0996 | 2.0996 | 0.0 | 76.00 Neigh | 0.075132 | 0.075132 | 0.075132 | 0.0 | 2.72 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 5.11 Output | 0.012511 | 0.012511 | 0.012511 | 0.0 | 0.45 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.06 Other | | 0.4329 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 264627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264627 -125.49432 -125.49432 36.257724 -19.964386 23.362963 105.37459 -125.49432 0 264700 -125.4947 -125.4947 0.65213655 0.84633409 0.045470494 1.0646051 -125.4947 0 264800 -125.4947 -125.4947 0.038247553 0.012440899 0.058792483 0.043509278 -125.4947 0 264900 -125.4947 -125.4947 0.060981344 0.1022594 -0.25908341 0.33976804 -125.4947 0 265000 -125.4947 -125.4947 -0.0044121312 0.076608373 -0.086247103 -0.0035976637 -125.4947 0 265100 -125.4947 -125.4947 0.00018632145 -0.00277711 -0.00030770916 0.0036437835 -125.4947 0 265200 -125.4947 -125.4947 -0.00022935345 -0.00033558386 -4.6730721e-05 -0.00030574578 -125.4947 0 265300 -125.4947 -125.4947 6.1423202e-07 1.7138392e-06 5.1577318e-06 -5.0288749e-06 -125.4947 0 265400 -125.4947 -125.4947 1.1295021e-09 1.8359743e-10 -2.1962844e-09 5.4011932e-09 -125.4947 0 265422 -125.4947 -125.4947 2.5608297e-09 5.2973881e-10 1.5020769e-09 5.6506735e-09 -125.4947 0 Loop time of 1.98294 on 1 procs for 795 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 = -125.494324346 -125.494703573 -125.494703573 Force two-norm initial, final = 0.277082 2.05342e-11 Force max component initial, final = 0.260133 1.39494e-11 Final line search alpha, max atom move = 1 1.39494e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 75.48 Neigh | 0.21484 | 0.21484 | 0.21484 | 0.0 | 10.83 Comm | 0.059764 | 0.059764 | 0.059764 | 0.0 | 3.01 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.05 Other | | 0.2103 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 265422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265422 -125.4884 -125.4884 13.506738 -7.008048 8.6302271 38.898035 -125.4884 0 265500 -125.48845 -125.48845 -0.40422311 0.011175098 -0.46610499 -0.75773944 -125.48845 0 265600 -125.48845 -125.48845 0.2849186 0.37294416 0.44429931 0.037512335 -125.48845 0 265700 -125.48845 -125.48845 0.029788128 -0.06224861 0.098016583 0.053596411 -125.48845 0 265800 -125.48845 -125.48845 0.017972453 0.022862244 0.0098843741 0.02117074 -125.48845 0 265892 -125.48845 -125.48845 8.9483053e-06 -8.6382359e-06 -0.0001255778 0.00016106095 -125.48845 0 Loop time of 0.729476 on 1 procs for 470 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 = -125.48839734 -125.488450039 -125.488450039 Force two-norm initial, final = 0.102148 7.1917e-07 Force max component initial, final = 0.0960356 3.97643e-07 Final line search alpha, max atom move = 1 3.97643e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59254 | 0.59254 | 0.59254 | 0.0 | 81.23 Neigh | 0.035501 | 0.035501 | 0.035501 | 0.0 | 4.87 Comm | 0.029371 | 0.029371 | 0.029371 | 0.0 | 4.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.07148 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 265892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265892 -125.49294 -125.49294 -10.529839 3.3451535 -6.3511129 -28.583558 -125.49294 0 265900 -125.49295 -125.49295 0.95159803 0.91331388 0.98671639 0.95476383 -125.49295 0 266000 -125.49296 -125.49296 -0.26127174 -0.40535 -0.10737342 -0.27109182 -125.49296 0 266100 -125.49296 -125.49296 0.055730868 0.036919137 0.039602642 0.090670825 -125.49296 0 266200 -125.49296 -125.49296 0.058079307 0.21651191 0.10665247 -0.14892646 -125.49296 0 266300 -125.49296 -125.49296 6.2365504e-05 0.0013062459 -0.0015337902 0.00041464079 -125.49296 0 266400 -125.49296 -125.49296 1.5414221e-05 1.1227326e-05 -1.2897871e-06 3.6305123e-05 -125.49296 0 266500 -125.49296 -125.49296 3.4711736e-08 -4.6085316e-08 -1.0683111e-07 2.5705163e-07 -125.49296 0 266577 -125.49296 -125.49296 2.8195463e-08 3.8688421e-08 3.25255e-08 1.3372469e-08 -125.49296 0 Loop time of 1.57878 on 1 procs for 685 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 = -125.49293684 -125.492962987 -125.492962987 Force two-norm initial, final = 0.0742186 1.29203e-10 Force max component initial, final = 0.0705729 9.55186e-11 Final line search alpha, max atom move = 1 9.55186e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 85.07 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 2.22 Comm | 0.037102 | 0.037102 | 0.037102 | 0.0 | 2.35 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1625 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 266577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266577 -125.50798 -125.50798 -28.947821 18.146453 -16.850506 -88.139412 -125.50798 0 266600 -125.50823 -125.50823 1.6346726 4.1250556 0.59060907 0.18835317 -125.50823 0 266700 -125.50826 -125.50826 -1.1240337 -0.45514656 -0.84692777 -2.0700269 -125.50826 0 266800 -125.50826 -125.50826 0.058404531 0.17527541 -0.087910324 0.087848511 -125.50826 0 266900 -125.50826 -125.50826 -0.022543012 -0.02476541 -0.013132889 -0.029730735 -125.50826 0 267000 -125.50826 -125.50826 -0.027568745 -0.08344645 0.030579629 -0.029839414 -125.50826 0 267100 -125.50826 -125.50826 0.00088034255 -0.0003089989 0.001275626 0.0016744005 -125.50826 0 267200 -125.50826 -125.50826 0.00064942589 -0.00069569594 0.0019731365 0.00067083708 -125.50826 0 267300 -125.50826 -125.50826 -0.0025800132 -0.0034173981 -0.0022046809 -0.0021179605 -125.50826 0 267400 -125.50826 -125.50826 -2.5196075e-06 2.0981486e-06 -7.7363441e-06 -1.920627e-06 -125.50826 0 267500 -125.50826 -125.50826 3.2454252e-09 -7.0922596e-12 2.4961869e-08 -1.5218501e-08 -125.50826 0 267529 -125.50826 -125.50826 4.7924881e-09 4.0047138e-10 5.9121208e-10 1.3385781e-08 -125.50826 0 Loop time of 2.40911 on 1 procs for 952 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 = -125.507976234 -125.508261141 -125.508261141 Force two-norm initial, final = 0.231293 3.47943e-11 Force max component initial, final = 0.21761 3.30489e-11 Final line search alpha, max atom move = 1 3.30489e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9688 | 1.9688 | 1.9688 | 0.0 | 81.72 Neigh | 0.082694 | 0.082694 | 0.082694 | 0.0 | 3.43 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 4.34 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.05 Other | | 0.2515 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 267529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267529 -125.53336 -125.53336 -53.196021 28.813749 -36.308229 -152.09358 -125.53336 0 267600 -125.53417 -125.53417 0.73429044 1.2802832 0.49160442 0.4309837 -125.53417 0 267700 -125.53419 -125.53419 0.020913645 0.075345747 -0.010620984 -0.0019838292 -125.53419 0 267800 -125.53419 -125.53419 0.13921381 0.1986199 0.18148578 0.03753574 -125.53419 0 267900 -125.53419 -125.53419 0.01788977 -0.00060265375 -0.11169459 0.16596656 -125.53419 0 268000 -125.53419 -125.53419 0.0027069943 0.005206282 -0.0026172146 0.0055319156 -125.53419 0 268100 -125.53419 -125.53419 0.00049195599 8.1309918e-05 0.0015431535 -0.00014859549 -125.53419 0 268200 -125.53419 -125.53419 1.0762939e-09 3.4790598e-06 -9.5511234e-07 -2.5207186e-06 -125.53419 0 268300 -125.53419 -125.53419 -5.4178149e-09 -8.3488637e-09 -3.4545495e-10 -7.5591259e-09 -125.53419 0 268400 -125.53419 -125.53419 -2.0664793e-09 4.1207014e-09 -2.1731992e-09 -8.1469402e-09 -125.53419 0 268410 -125.53419 -125.53419 2.8178795e-10 6.1221825e-10 -3.6178815e-11 2.693244e-10 -125.53419 0 Loop time of 2.37841 on 1 procs for 881 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 = -125.533358407 -125.534186401 -125.534186401 Force two-norm initial, final = 0.401049 2.02412e-12 Force max component initial, final = 0.375475 1.51109e-12 Final line search alpha, max atom move = 1 1.51109e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8856 | 1.8856 | 1.8856 | 0.0 | 79.28 Neigh | 0.12326 | 0.12326 | 0.12326 | 0.0 | 5.18 Comm | 0.095743 | 0.095743 | 0.095743 | 0.0 | 4.03 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.07 Other | | 0.272 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 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 : 268410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268410 -125.56848 -125.56848 -71.312989 38.285536 -47.677504 -204.547 -125.56848 0 268500 -125.57 -125.57 -0.0046304538 -4.8180219 1.380425 3.4237055 -125.57 0 268600 -125.57003 -125.57003 -0.25360311 -0.83366341 -0.18170324 0.25455734 -125.57003 0 268700 -125.57003 -125.57003 -0.24310795 -0.5009935 -0.20924546 -0.019084909 -125.57003 0 268800 -125.57003 -125.57003 0.02556587 0.013613594 0.019322386 0.043761631 -125.57003 0 268900 -125.57003 -125.57003 0.0083694677 0.008922011 0.0061002152 0.010086177 -125.57003 0 269000 -125.57003 -125.57003 0.00047390219 0.00078618235 0.0005012626 0.00013426163 -125.57003 0 269100 -125.57003 -125.57003 -3.3633503e-06 1.4358074e-06 -9.3733165e-06 -2.1525417e-06 -125.57003 0 269200 -125.57003 -125.57003 1.1640067e-09 1.7998287e-08 8.1433525e-09 -2.2649619e-08 -125.57003 0 269290 -125.57003 -125.57003 1.3857337e-09 5.222346e-10 2.0381911e-09 1.5967754e-09 -125.57003 0 Loop time of 2.84788 on 1 procs for 880 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 = -125.568476924 -125.570029361 -125.570029361 Force two-norm initial, final = 0.538798 7.32442e-12 Force max component initial, final = 0.504887 5.02997e-12 Final line search alpha, max atom move = 1 5.02997e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2679 | 2.2679 | 2.2679 | 0.0 | 79.63 Neigh | 0.26206 | 0.26206 | 0.26206 | 0.0 | 9.20 Comm | 0.093521 | 0.093521 | 0.093521 | 0.0 | 3.28 Output | 0.0090764 | 0.0090764 | 0.0090764 | 0.0 | 0.32 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.04 Other | | 0.2142 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269290 -125.61215 -125.61215 -87.06526 49.28299 -61.135302 -249.34347 -125.61215 0 269300 -125.61378 -125.61378 -16.596938 41.541243 77.574621 -168.90668 -125.61378 0 269400 -125.6145 -125.6145 -0.84773144 -0.73276072 -1.9282124 0.11777876 -125.6145 0 269500 -125.61451 -125.61451 -0.83108693 -0.85388926 -0.29502484 -1.3443467 -125.61451 0 269600 -125.61451 -125.61451 0.114554 0.47385769 -0.34095222 0.21075654 -125.61451 0 269700 -125.61451 -125.61451 0.10429539 0.14824603 0.20881924 -0.044179116 -125.61451 0 269800 -125.61451 -125.61451 -0.043274141 -0.05572213 -0.021354497 -0.052745797 -125.61451 0 269900 -125.61451 -125.61451 0.0092089206 0.0040672614 0.0057091875 0.017850313 -125.61451 0 270000 -125.61451 -125.61451 -0.032781729 -0.02684868 -0.035019088 -0.036477419 -125.61451 0 270100 -125.61451 -125.61451 -0.0018751953 -0.0013901042 -0.0020489687 -0.0021865129 -125.61451 0 270200 -125.61451 -125.61451 -1.0514927e-05 0.00017467741 -0.00010633407 -9.988812e-05 -125.61451 0 270300 -125.61451 -125.61451 -1.6837108e-07 3.0723373e-07 9.1567051e-09 -8.2150367e-07 -125.61451 0 270400 -125.61451 -125.61451 1.0280338e-07 1.1953154e-07 1.4644764e-07 4.2430967e-08 -125.61451 0 270445 -125.61451 -125.61451 1.817085e-09 1.8630317e-09 2.9012579e-09 6.8696553e-10 -125.61451 0 Loop time of 4.08068 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 = -125.612152776 -125.614513748 -125.614513748 Force two-norm initial, final = 0.659669 1.10615e-11 Force max component initial, final = 0.615327 7.15813e-12 Final line search alpha, max atom move = 1 7.15813e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9322 | 2.9322 | 2.9322 | 0.0 | 71.86 Neigh | 0.58689 | 0.58689 | 0.58689 | 0.0 | 14.38 Comm | 0.17966 | 0.17966 | 0.17966 | 0.0 | 4.40 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.04 Other | | 0.38 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 126 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 : 270445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270445 -125.66223 -125.66223 -98.098046 59.235909 -74.171414 -279.35863 -125.66223 0 270500 -125.66513 -125.66513 -1.5137663 0.51527436 -1.7667968 -3.2897766 -125.66513 0 270600 -125.66526 -125.66526 -0.45687528 -0.57419017 -0.40727028 -0.38916538 -125.66526 0 270700 -125.66527 -125.66527 0.16676219 0.20830097 -0.80970416 1.1016897 -125.66527 0 270800 -125.66527 -125.66527 0.032407047 0.0053050545 0.090162153 0.0017539344 -125.66527 0 270900 -125.66527 -125.66527 -0.005467308 0.0063643079 -0.025667579 0.0029013472 -125.66527 0 271000 -125.66527 -125.66527 -0.0043541546 -0.0051871807 -0.0026688541 -0.0052064289 -125.66527 0 271100 -125.66527 -125.66527 -4.1454591e-05 -4.0200928e-05 -7.4430706e-05 -9.7321378e-06 -125.66527 0 271200 -125.66527 -125.66527 7.9265724e-08 -7.0282582e-08 3.0585488e-07 2.224875e-09 -125.66527 0 271271 -125.66527 -125.66527 1.5401559e-11 4.9079544e-10 -8.4402126e-11 -3.6018864e-10 -125.66527 0 Loop time of 2.69848 on 1 procs for 826 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.662231185 -125.665273164 -125.665273164 Force two-norm initial, final = 0.744345 3.0568e-12 Force max component initial, final = 0.689217 1.21037e-12 Final line search alpha, max atom move = 1 1.21037e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 73.71 Neigh | 0.38417 | 0.38417 | 0.38417 | 0.0 | 14.24 Comm | 0.081111 | 0.081111 | 0.081111 | 0.0 | 3.01 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.04 Other | | 0.2427 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 Neighbor list builds = 159 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271271 -125.71458 -125.71458 -99.811462 71.197312 -85.27193 -285.35977 -125.71458 0 271300 -125.71747 -125.71747 -48.674101 -56.407582 -100.26556 10.650839 -125.71747 0 271400 -125.71778 -125.71778 -0.74147471 -0.69798921 -0.18815938 -1.3382755 -125.71778 0 271500 -125.71779 -125.71779 -0.041273466 -0.037441696 -0.071986953 -0.014391749 -125.71779 0 271600 -125.71779 -125.71779 0.054657544 0.065021693 -0.11735138 0.21630232 -125.71779 0 271700 -125.71779 -125.71779 0.00014334191 -1.406927e-05 -3.8922646e-05 0.00048301764 -125.71779 0 271800 -125.71779 -125.71779 7.004486e-06 7.4085308e-06 7.302097e-06 6.3028304e-06 -125.71779 0 271900 -125.71779 -125.71779 -1.4558521e-08 -5.0383065e-08 2.2570598e-08 -1.5863095e-08 -125.71779 0 272000 -125.71779 -125.71779 1.3845523e-10 -5.0625848e-10 5.3952106e-09 -4.4735864e-09 -125.71779 0 272024 -125.71779 -125.71779 1.9429045e-09 4.3905686e-09 4.108353e-11 1.3970612e-09 -125.71779 0 Loop time of 2.00716 on 1 procs for 753 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 = -125.71457601 -125.717787075 -125.717787075 Force two-norm initial, final = 0.772065 1.18e-11 Force max component initial, final = 0.703817 1.08242e-11 Final line search alpha, max atom move = 1 1.08242e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 79.62 Neigh | 0.18461 | 0.18461 | 0.18461 | 0.0 | 9.20 Comm | 0.046184 | 0.046184 | 0.046184 | 0.0 | 2.30 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.05 Other | | 0.1771 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48860 ave 48860 max 48860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48860 Ave neighs/atom = 421.207 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272024 -125.76216 -125.76216 -88.275446 82.10989 -92.536278 -254.39995 -125.76216 0 272100 -125.76469 -125.76469 -1.9530493 -3.4100905 -3.1992255 0.75016812 -125.76469 0 272200 -125.76476 -125.76476 1.4386038 1.3994816 0.51953638 2.3967935 -125.76476 0 272300 -125.76477 -125.76477 -0.38218026 -0.273938 -0.26061286 -0.61198992 -125.76477 0 272400 -125.76477 -125.76477 -0.048066148 -0.27024547 -0.019988652 0.14603568 -125.76477 0 272500 -125.76477 -125.76477 -0.0039981753 0.023231402 0.001251376 -0.036477304 -125.76477 0 272600 -125.76477 -125.76477 0.041724312 0.054959579 0.032751377 0.037461982 -125.76477 0 272700 -125.76477 -125.76477 -0.007714393 -0.022849495 -0.0083334016 0.0080397176 -125.76477 0 272800 -125.76477 -125.76477 -3.9223178e-05 -0.00024294808 0.0004327522 -0.00030747366 -125.76477 0 272900 -125.76477 -125.76477 -2.8952271e-06 -1.1578599e-05 7.6869129e-06 -4.7939953e-06 -125.76477 0 273000 -125.76477 -125.76477 -1.243756e-07 -4.6231709e-07 2.7065094e-08 6.2125209e-08 -125.76477 0 273100 -125.76477 -125.76477 4.7953187e-09 5.8842689e-09 5.4940545e-09 3.0076326e-09 -125.76477 0 273194 -125.76477 -125.76477 2.6130771e-08 4.1422458e-08 1.7440142e-08 1.9529712e-08 -125.76477 0 Loop time of 2.75307 on 1 procs for 1170 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 = -125.762162781 -125.764767638 -125.764767638 Force two-norm initial, final = 0.712233 1.21049e-10 Force max component initial, final = 0.627277 1.0209e-10 Final line search alpha, max atom move = 1 1.0209e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 80.91 Neigh | 0.21215 | 0.21215 | 0.21215 | 0.0 | 7.71 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 3.75 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.05 Other | | 0.2084 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48860 ave 48860 max 48860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48860 Ave neighs/atom = 421.207 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273194 -125.79487 -125.79487 -57.843135 90.108842 -95.380246 -168.258 -125.79487 0 273200 -125.79567 -125.79567 36.068916 37.494173 15.672306 55.040269 -125.79567 0 273300 -125.79606 -125.79606 -0.65272453 0.15423502 -0.97557628 -1.1368323 -125.79606 0 273400 -125.79607 -125.79607 -0.073085996 0.016389252 -0.3000048 0.06435756 -125.79607 0 273500 -125.79607 -125.79607 -0.035964103 -0.11989359 0.086948985 -0.07494771 -125.79607 0 273600 -125.79607 -125.79607 0.064532325 -0.0093122421 0.12130654 0.081602675 -125.79607 0 273700 -125.79607 -125.79607 -0.011667984 -0.0051782838 -0.017679376 -0.012146292 -125.79607 0 273800 -125.79607 -125.79607 -0.013209395 -0.021774391 -0.004373575 -0.013480217 -125.79607 0 273900 -125.79607 -125.79607 0.0070661699 0.006846529 0.0071734021 0.0071785785 -125.79607 0 274000 -125.79607 -125.79607 3.644709e-08 -2.2637615e-07 5.7297539e-08 2.7841988e-07 -125.79607 0 274100 -125.79607 -125.79607 8.3924477e-10 -8.946003e-10 3.7222027e-10 3.0401144e-09 -125.79607 0 274168 -125.79607 -125.79607 -1.6223391e-09 4.3117653e-10 -1.6633729e-09 -3.6348209e-09 -125.79607 0 Loop time of 2.70191 on 1 procs for 974 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 = -125.794870706 -125.796066199 -125.796066199 Force two-norm initial, final = 0.535063 1.14745e-11 Force max component initial, final = 0.414772 8.96063e-12 Final line search alpha, max atom move = 1 8.96063e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1454 | 2.1454 | 2.1454 | 0.0 | 79.40 Neigh | 0.10432 | 0.10432 | 0.10432 | 0.0 | 3.86 Comm | 0.08878 | 0.08878 | 0.08878 | 0.0 | 3.29 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.05 Other | | 0.3618 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 274168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274168 -125.80071 -125.80071 -7.9352906 95.284519 -89.466502 -29.623888 -125.80071 0 274200 -125.80078 -125.80078 -0.37043757 -1.6625363 0.51131695 0.039906669 -125.80078 0 274300 -125.80079 -125.80079 0.063015455 0.64092012 -0.44679147 -0.0050822869 -125.80079 0 274400 -125.80079 -125.80079 0.12145594 0.44854517 0.057593992 -0.14177132 -125.80079 0 274500 -125.80079 -125.80079 0.20385748 0.35581006 0.43328267 -0.17752029 -125.80079 0 274600 -125.80079 -125.80079 -0.010389658 -0.067468197 -0.075532919 0.11183214 -125.80079 0 274700 -125.80079 -125.80079 -0.0077706271 -0.071779369 0.027218675 0.021248812 -125.80079 0 274800 -125.80079 -125.80079 -0.0046896878 0.020293313 -0.017470049 -0.016892328 -125.80079 0 274900 -125.80079 -125.80079 -0.00026657907 0.00017412099 -0.004307053 0.0033331948 -125.80079 0 275000 -125.80079 -125.80079 -0.00012309729 0.00012864709 -0.00035810066 -0.00013983832 -125.80079 0 275100 -125.80079 -125.80079 -8.6299069e-07 9.9620888e-07 -3.3781516e-06 -2.0702934e-07 -125.80079 0 275200 -125.80079 -125.80079 -1.1123592e-08 -4.5216816e-08 -1.0024916e-08 2.1870957e-08 -125.80079 0 275287 -125.80079 -125.80079 3.93025e-09 -1.1210464e-09 4.8606124e-10 1.2425735e-08 -125.80079 0 Loop time of 2.77083 on 1 procs for 1119 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 = -125.800712506 -125.800788019 -125.800788019 Force two-norm initial, final = 0.330755 3.08963e-11 Force max component initial, final = 0.234848 3.06263e-11 Final line search alpha, max atom move = 1 3.06263e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3906 | 2.3906 | 2.3906 | 0.0 | 86.28 Neigh | 0.052999 | 0.052999 | 0.052999 | 0.0 | 1.91 Comm | 0.099977 | 0.099977 | 0.099977 | 0.0 | 3.61 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.05 Other | | 0.2256 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48896 ave 48896 max 48896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48896 Ave neighs/atom = 421.517 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 : 275287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275287 -125.77126 -125.77126 59.791717 92.289359 -74.236644 161.32243 -125.77126 0 275300 -125.77204 -125.77204 3.6821917 11.126056 -9.940077 9.8605957 -125.77204 0 275400 -125.77222 -125.77222 -0.63750137 -1.7561385 -0.8842251 0.72785951 -125.77222 0 275500 -125.77223 -125.77223 0.014747315 0.086422293 -0.45873637 0.41655603 -125.77223 0 275600 -125.77223 -125.77223 -0.16767597 -0.071456655 -0.10028555 -0.33128569 -125.77223 0 275700 -125.77223 -125.77223 0.15651593 0.00050245149 0.33488454 0.13416079 -125.77223 0 275800 -125.77223 -125.77223 0.034637701 0.0095471037 0.078316018 0.016049982 -125.77223 0 275900 -125.77223 -125.77223 0.022862807 0.021378247 0.024001817 0.023208355 -125.77223 0 276000 -125.77223 -125.77223 -0.09741713 -0.14057379 -0.052107202 -0.0995704 -125.77223 0 276085 -125.77223 -125.77223 0.0012315325 0.0041181033 -0.0063788111 0.0059553053 -125.77223 0 Loop time of 2.61902 on 1 procs for 798 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.771261215 -125.772226882 -125.772226882 Force two-norm initial, final = 0.50187 2.38503e-05 Force max component initial, final = 0.397604 1.57261e-05 Final line search alpha, max atom move = 1 1.57261e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1504 | 2.1504 | 2.1504 | 0.0 | 82.11 Neigh | 0.1155 | 0.1155 | 0.1155 | 0.0 | 4.41 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 4.14 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.04 Other | | 0.2433 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 276085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276085 -125.70775 -125.70775 128.99772 78.866327 -52.960646 361.08748 -125.70775 0 276100 -125.71135 -125.71135 35.892298 28.81164 24.007317 54.857936 -125.71135 0 276200 -125.7122 -125.7122 -3.5973235 -3.537395 1.8700811 -9.1246564 -125.7122 0 276300 -125.71221 -125.71221 0.72522455 1.2902987 0.010832682 0.87454228 -125.71221 0 276400 -125.71221 -125.71221 0.03749956 0.065234095 -0.09881888 0.14608347 -125.71221 0 276500 -125.71221 -125.71221 0.00027707345 -0.0046646225 -0.00013132035 0.0056271632 -125.71221 0 276600 -125.71221 -125.71221 -0.00016088485 0.0025226908 -0.00045373605 -0.0025516093 -125.71221 0 276700 -125.71221 -125.71221 -1.4875527e-05 -3.8424812e-05 -7.0970258e-06 8.9525756e-07 -125.71221 0 276800 -125.71221 -125.71221 5.333235e-07 7.7327924e-07 5.5510791e-07 2.7158336e-07 -125.71221 0 276900 -125.71221 -125.71221 -1.6506126e-08 2.4063248e-08 -8.1370393e-08 7.7887667e-09 -125.71221 0 276961 -125.71221 -125.71221 1.7181734e-08 1.5296377e-08 1.4277738e-08 2.1971088e-08 -125.71221 0 Loop time of 2.34831 on 1 procs for 876 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 = -125.707747172 -125.712210844 -125.712210844 Force two-norm initial, final = 0.943211 7.49577e-11 Force max component initial, final = 0.890088 5.41549e-11 Final line search alpha, max atom move = 1 5.41549e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 74.82 Neigh | 0.29316 | 0.29316 | 0.29316 | 0.0 | 12.48 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 4.52 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.05 Other | | 0.1905 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 276961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276961 -125.62144 -125.62144 183.53089 59.088071 -30.78654 522.29114 -125.62144 0 277000 -125.62971 -125.62971 -0.35181766 -4.320432 2.5527349 0.71224412 -125.62971 0 277100 -125.63022 -125.63022 -2.2175065 -5.0512136 -4.6341497 3.0328436 -125.63022 0 277200 -125.63023 -125.63023 -0.07279018 0.45037289 -0.62488029 -0.043863147 -125.63023 0 277300 -125.63024 -125.63024 0.20964065 -0.081045723 0.42636337 0.28360432 -125.63024 0 277400 -125.63024 -125.63024 -0.16555641 -0.22832595 -0.20958312 -0.058760172 -125.63024 0 277500 -125.63024 -125.63024 -0.018597955 -0.032670772 -0.016771279 -0.006351814 -125.63024 0 277600 -125.63024 -125.63024 -0.094296817 -0.1352875 -0.092242913 -0.055360043 -125.63024 0 277700 -125.63024 -125.63024 0.0019988072 -0.0051069363 0.001039672 0.010063686 -125.63024 0 277800 -125.63024 -125.63024 -1.496855e-05 9.9040664e-06 -9.5251766e-06 -4.5284538e-05 -125.63024 0 277894 -125.63024 -125.63024 0.0001152617 0.00011371242 8.9607464e-05 0.00014246521 -125.63024 0 Loop time of 2.69972 on 1 procs for 933 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 = -125.621439391 -125.630235355 -125.630235355 Force two-norm initial, final = 1.33132 5.01311e-07 Force max component initial, final = 1.28787 3.51259e-07 Final line search alpha, max atom move = 1 3.51259e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0586 | 2.0586 | 2.0586 | 0.0 | 76.25 Neigh | 0.18768 | 0.18768 | 0.18768 | 0.0 | 6.95 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 4.99 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.05 Other | | 0.3171 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277894 -125.52641 -125.52641 208.70458 30.714274 -15.856192 611.25565 -125.52641 0 277900 -125.53419 -125.53419 -102.74988 -124.34356 -145.37294 -38.533137 -125.53419 0 278000 -125.53781 -125.53781 4.1012466 10.247038 -0.81139654 2.8680989 -125.53781 0 278100 -125.53797 -125.53797 -0.44907973 -0.30155878 -0.016301491 -1.0293789 -125.53797 0 278200 -125.53797 -125.53797 -2.8145687 -3.6594489 -2.2866747 -2.4975826 -125.53797 0 278300 -125.53797 -125.53797 -0.19494663 -0.036216469 -0.29392665 -0.25469676 -125.53797 0 278400 -125.53797 -125.53797 -0.082704206 -0.028014441 -0.096405218 -0.12369296 -125.53797 0 278500 -125.53797 -125.53797 -0.11901834 -0.099225533 -0.084703038 -0.17312645 -125.53797 0 278600 -125.53797 -125.53797 -0.040295786 -0.14381906 0.038491527 -0.015559821 -125.53797 0 278700 -125.53797 -125.53797 0.00088393757 0.00030174118 0.0012373966 0.0011126749 -125.53797 0 278800 -125.53797 -125.53797 0.00050403103 0.00036543556 0.00064483601 0.00050182152 -125.53797 0 278900 -125.53797 -125.53797 7.1834902e-05 4.4643215e-05 9.3583302e-05 7.7278187e-05 -125.53797 0 279000 -125.53797 -125.53797 2.5749201e-09 -2.5708976e-07 2.0794789e-07 5.6866634e-08 -125.53797 0 279100 -125.53797 -125.53797 -8.1196542e-09 -2.9829671e-08 7.6753628e-09 -2.2046542e-09 -125.53797 0 279148 -125.53797 -125.53797 9.3285243e-10 1.5464807e-09 4.1187837e-10 8.4019821e-10 -125.53797 0 Loop time of 3.70946 on 1 procs for 1254 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 = -125.526408644 -125.537974911 -125.537974911 Force two-norm initial, final = 1.54845 5.07497e-12 Force max component initial, final = 1.50793 3.81756e-12 Final line search alpha, max atom move = 1 3.81756e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8281 | 2.8281 | 2.8281 | 0.0 | 76.24 Neigh | 0.27399 | 0.27399 | 0.27399 | 0.0 | 7.39 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 3.57 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.04 Other | | 0.4729 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48736 ave 48736 max 48736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48736 Ave neighs/atom = 420.138 Neighbor list builds = 151 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279148 -125.43289 -125.43289 213.15163 6.6458309 -4.6100401 637.41909 -125.43289 0 279200 -125.44443 -125.44443 -4.4910152 0.31403136 -10.227922 -3.5591554 -125.44443 0 279300 -125.44507 -125.44507 -2.1018613 -8.1614304 2.4711074 -0.61526083 -125.44507 0 279400 -125.44509 -125.44509 0.0888703 -0.014775011 0.097859566 0.18352634 -125.44509 0 279500 -125.4451 -125.4451 -0.29712131 -0.1226232 -0.31374983 -0.4549909 -125.4451 0 279600 -125.4451 -125.4451 0.095083382 -0.060707991 0.20067814 0.14527999 -125.4451 0 279700 -125.4451 -125.4451 0.00039861356 -0.0025752584 0.0024007676 0.0013703314 -125.4451 0 279800 -125.4451 -125.4451 0.00016159348 6.6547281e-05 0.00029306156 0.00012517159 -125.4451 0 279900 -125.4451 -125.4451 -7.9491252e-07 -1.5405625e-07 -1.3761404e-06 -8.545409e-07 -125.4451 0 280000 -125.4451 -125.4451 -2.6188486e-10 3.9595862e-10 -6.5736921e-10 -5.2424399e-10 -125.4451 0 280026 -125.4451 -125.4451 9.3931007e-10 2.7679465e-10 1.5536715e-09 9.8746406e-10 -125.4451 0 Loop time of 2.58783 on 1 procs for 878 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 = -125.432892019 -125.445095617 -125.445095617 Force two-norm initial, final = 1.61205 6.42828e-12 Force max component initial, final = 1.57332 3.83685e-12 Final line search alpha, max atom move = 1 3.83685e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8211 | 1.8211 | 1.8211 | 0.0 | 70.37 Neigh | 0.40016 | 0.40016 | 0.40016 | 0.0 | 15.46 Comm | 0.095398 | 0.095398 | 0.095398 | 0.0 | 3.69 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.013565 | 0.013565 | 0.013565 | 0.0 | 0.52 Other | | 0.2574 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280026 -125.3465 -125.3465 203.66616 -9.1669658 3.47661 616.68884 -125.3465 0 280100 -125.35745 -125.35745 -11.051731 -2.6572108 -15.816403 -14.68158 -125.35745 0 280200 -125.35772 -125.35772 -0.96014729 -0.71883805 -2.0173912 -0.14421263 -125.35772 0 280300 -125.35774 -125.35774 0.10218041 -1.3027162 1.837262 -0.22800453 -125.35774 0 280400 -125.35774 -125.35774 -0.054269393 -0.015139935 -0.12295054 -0.024717701 -125.35774 0 280500 -125.35774 -125.35774 -0.046325589 -0.07509824 -0.027576562 -0.036301966 -125.35774 0 280600 -125.35774 -125.35774 -0.00077348075 -0.00087866282 -0.00016417769 -0.0012776018 -125.35774 0 280700 -125.35774 -125.35774 -0.0003944307 -0.00043266154 -0.00029260294 -0.00045802762 -125.35774 0 280800 -125.35774 -125.35774 -0.00031315543 -0.00034031593 -0.00030099246 -0.0002981579 -125.35774 0 280856 -125.35774 -125.35774 -9.293765e-08 -7.7674293e-08 -1.0610612e-07 -9.5032542e-08 -125.35774 0 Loop time of 2.40633 on 1 procs for 830 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 = -125.346498689 -125.357740719 -125.357740719 Force two-norm initial, final = 1.55937 8.62546e-10 Force max component initial, final = 1.52301 2.62179e-10 Final line search alpha, max atom move = 1 2.62179e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7339 | 1.7339 | 1.7339 | 0.0 | 72.06 Neigh | 0.24752 | 0.24752 | 0.24752 | 0.0 | 10.29 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 4.48 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.05 Other | | 0.3156 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 157 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280856 -125.26976 -125.26976 184.0799 -20.259349 6.6290057 565.87005 -125.26976 0 280900 -125.2787 -125.2787 3.3761348 -9.1548216 11.65306 7.6301659 -125.2787 0 281000 -125.27916 -125.27916 1.345034 2.2172189 0.83257988 0.98530315 -125.27916 0 281100 -125.27918 -125.27918 0.89217475 -0.40693288 2.5672847 0.51617246 -125.27918 0 281200 -125.27919 -125.27919 -0.14630296 0.221579 -0.40807626 -0.25241162 -125.27919 0 281300 -125.27919 -125.27919 -0.08081667 -0.27713866 0.0091122132 0.025576437 -125.27919 0 281400 -125.27919 -125.27919 -0.00046378818 0.00033797723 -0.0010298456 -0.00069949613 -125.27919 0 281500 -125.27919 -125.27919 -0.00014949607 -9.6961681e-05 -0.00019664667 -0.00015487985 -125.27919 0 281600 -125.27919 -125.27919 1.0690872e-07 -3.4727301e-06 -4.6583102e-06 8.4517664e-06 -125.27919 0 281700 -125.27919 -125.27919 1.804856e-09 -7.3481106e-10 -7.1971422e-11 6.2213504e-09 -125.27919 0 281757 -125.27919 -125.27919 2.4542711e-10 2.5241504e-10 -5.486129e-10 1.0324792e-09 -125.27919 0 Loop time of 2.77655 on 1 procs for 901 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 = -125.269755862 -125.279186156 -125.279186156 Force two-norm initial, final = 1.43149 3.25612e-12 Force max component initial, final = 1.3983 2.55125e-12 Final line search alpha, max atom move = 1 2.55125e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0406 | 2.0406 | 2.0406 | 0.0 | 73.49 Neigh | 0.34156 | 0.34156 | 0.34156 | 0.0 | 12.30 Comm | 0.086915 | 0.086915 | 0.086915 | 0.0 | 3.13 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.05 Other | | 0.3058 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 154 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 : 281757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281757 -125.20356 -125.20356 162.42687 -22.600508 8.0361519 501.84496 -125.20356 0 281800 -125.21051 -125.21051 -15.35043 -16.209744 -18.744416 -11.097131 -125.21051 0 281900 -125.21092 -125.21092 1.6638011 3.6669424 -1.4628917 2.7873528 -125.21092 0 282000 -125.21094 -125.21094 0.60013815 0.76178474 -0.010847719 1.0494774 -125.21094 0 282100 -125.21094 -125.21094 -0.32298657 -0.39576948 -0.28142883 -0.2917614 -125.21094 0 282200 -125.21094 -125.21094 0.0068412733 0.066255953 0.042837228 -0.088569361 -125.21094 0 282300 -125.21094 -125.21094 0.043995492 0.053177055 0.0061218648 0.072687556 -125.21094 0 282400 -125.21094 -125.21094 0.0048338315 0.001564252 -0.00089089071 0.013828133 -125.21094 0 282500 -125.21094 -125.21094 -0.004900444 -0.004032792 -0.0027885338 -0.0078800062 -125.21094 0 282600 -125.21094 -125.21094 -0.0065158313 -0.005463361 -0.0075756358 -0.0065084973 -125.21094 0 282700 -125.21094 -125.21094 0.0038605344 -0.0015058985 -0.00088204574 0.013969548 -125.21094 0 282800 -125.21094 -125.21094 0.00066493695 0.00042187263 0.00074009257 0.00083284564 -125.21094 0 282900 -125.21094 -125.21094 -2.4951143e-09 -5.1480682e-08 -1.2915257e-07 1.7314791e-07 -125.21094 0 283000 -125.21094 -125.21094 2.2973907e-08 2.8102476e-08 -1.6126621e-08 5.6945865e-08 -125.21094 0 283100 -125.21094 -125.21094 -1.7040954e-10 3.9470424e-10 1.5748236e-10 -1.0634152e-09 -125.21094 0 283117 -125.21094 -125.21094 1.21372e-10 4.0323585e-10 5.1225626e-10 -5.513761e-10 -125.21094 0 Loop time of 3.43392 on 1 procs for 1360 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 = -125.203564708 -125.21093806 -125.21093806 Force two-norm initial, final = 1.26975 2.93007e-12 Force max component initial, final = 1.24075 1.3632e-12 Final line search alpha, max atom move = 1 1.3632e-12 Iterations, force evaluations = 1360 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6285 | 2.6285 | 2.6285 | 0.0 | 76.54 Neigh | 0.25931 | 0.25931 | 0.25931 | 0.0 | 7.55 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 3.96 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.02 Modify | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.06 Other | | 0.4076 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 117 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 : 283117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283117 -125.14788 -125.14788 135.44167 -29.120914 8.2082244 427.23771 -125.14788 0 283200 -125.15316 -125.15316 0.69693924 1.7132046 0.44726071 -0.069647542 -125.15316 0 283300 -125.15328 -125.15328 1.1967016 -5.1217355 2.1727559 6.5390843 -125.15328 0 283400 -125.15328 -125.15328 0.035226405 0.043052565 0.01742677 0.04519988 -125.15328 0 283500 -125.15328 -125.15328 0.013904597 -0.016905883 0.036491259 0.022128415 -125.15328 0 283600 -125.15328 -125.15328 -1.8405963e-05 0.00026162865 -0.00034771158 3.0865044e-05 -125.15328 0 283700 -125.15328 -125.15328 -4.548068e-06 -1.7512109e-05 1.7029454e-05 -1.316155e-05 -125.15328 0 283800 -125.15328 -125.15328 -2.6977117e-09 -1.8975855e-08 6.2997212e-09 4.5829982e-09 -125.15328 0 283853 -125.15328 -125.15328 -9.2242022e-10 6.4112298e-10 3.1852234e-10 -3.726906e-09 -125.15328 0 Loop time of 2.16672 on 1 procs for 736 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 = -125.14787959 -125.153277875 -125.153277875 Force two-norm initial, final = 1.08247 1.34844e-11 Force max component initial, final = 1.05681 9.21877e-12 Final line search alpha, max atom move = 1 9.21877e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 72.89 Neigh | 0.26159 | 0.26159 | 0.26159 | 0.0 | 12.07 Comm | 0.0677 | 0.0677 | 0.0677 | 0.0 | 3.12 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.06 Other | | 0.2567 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 130 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 : 283853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283853 -125.10227 -125.10227 110.80206 -26.419485 6.6747381 352.15094 -125.10227 0 283900 -125.10577 -125.10577 -3.3155018 -3.8380811 -3.2015291 -2.9068952 -125.10577 0 284000 -125.10598 -125.10598 1.0472467 -5.4385721 6.7128855 1.8674267 -125.10598 0 284100 -125.10599 -125.10599 -1.8615159 -2.4455134 -4.3092859 1.1702517 -125.10599 0 284200 -125.10599 -125.10599 0.0096342209 -0.013787817 -0.0063016591 0.048992138 -125.10599 0 284300 -125.10599 -125.10599 -0.10944739 -0.19356162 -0.19491483 0.060134269 -125.10599 0 284352 -125.10599 -125.10599 -0.0085280194 0.0009750699 -0.025363349 -0.0011957788 -125.10599 0 Loop time of 1.39927 on 1 procs for 499 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.102273975 -125.105987027 -125.105987027 Force two-norm initial, final = 0.892674 8.46194e-05 Force max component initial, final = 0.871442 6.27848e-05 Final line search alpha, max atom move = 1 6.27848e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 77.13 Neigh | 0.13061 | 0.13061 | 0.13061 | 0.0 | 9.33 Comm | 0.076758 | 0.076758 | 0.076758 | 0.0 | 5.49 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.08 Other | | 0.1113 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284352 -125.06633 -125.06633 84.952771 -25.480274 4.250654 276.08793 -125.06633 0 284400 -125.06852 -125.06852 3.4009822 -5.9915348 10.086591 6.1078901 -125.06852 0 284500 -125.06866 -125.06866 -0.31287303 -1.6991738 0.43428268 0.32627202 -125.06866 0 284600 -125.06866 -125.06866 0.33230667 -0.0032671764 0.5550407 0.44514648 -125.06866 0 284700 -125.06866 -125.06866 -0.13718517 -0.45588463 0.58932762 -0.54499851 -125.06866 0 284800 -125.06866 -125.06866 0.031134417 0.044943977 0.10859258 -0.06013331 -125.06866 0 284900 -125.06866 -125.06866 -0.013244364 -0.0134122 0.082225423 -0.10854632 -125.06866 0 285000 -125.06866 -125.06866 -0.00038496305 -0.028629809 0.020646728 0.0068281922 -125.06866 0 285100 -125.06866 -125.06866 0.084938155 0.17297023 -0.043143241 0.12498748 -125.06866 0 285200 -125.06866 -125.06866 0.00017622678 0.00095503544 -0.00028113456 -0.00014522054 -125.06866 0 285300 -125.06866 -125.06866 -1.5937186e-06 1.4674263e-05 1.0825488e-05 -3.0280906e-05 -125.06866 0 285400 -125.06866 -125.06866 -1.3523642e-07 -3.1863578e-07 5.9415645e-07 -6.8122992e-07 -125.06866 0 285491 -125.06866 -125.06866 9.6121055e-09 1.4123982e-08 9.1288817e-09 5.583453e-09 -125.06866 0 Loop time of 3.84244 on 1 procs for 1139 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 = -125.066326446 -125.068661055 -125.068661055 Force two-norm initial, final = 0.700993 4.5146e-11 Force max component initial, final = 0.683457 3.49749e-11 Final line search alpha, max atom move = 1 3.49749e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9093 | 2.9093 | 2.9093 | 0.0 | 75.71 Neigh | 0.23792 | 0.23792 | 0.23792 | 0.0 | 6.19 Comm | 0.15779 | 0.15779 | 0.15779 | 0.0 | 4.11 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.04 Other | | 0.5354 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 100 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 : 285491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285491 -125.03964 -125.03964 63.862357 -18.861332 4.0920374 206.35637 -125.03964 0 285500 -125.0406 -125.0406 -106.77842 -64.31048 -180.56951 -75.45526 -125.0406 0 285600 -125.04095 -125.04095 -6.5783312 -8.7124716 -6.9215094 -4.1010126 -125.04095 0 285700 -125.04095 -125.04095 -0.20640351 -0.14243512 -0.63821692 0.16144151 -125.04095 0 285800 -125.04095 -125.04095 0.0065622288 0.039034293 -0.046205501 0.026857895 -125.04095 0 285900 -125.04095 -125.04095 -3.5261865e-06 2.4707977e-05 2.2700861e-05 -5.7987397e-05 -125.04095 0 286000 -125.04095 -125.04095 8.7726192e-09 1.2641643e-07 -9.8659509e-08 -1.4390671e-09 -125.04095 0 286100 -125.04095 -125.04095 -2.1598452e-09 -4.7910712e-09 1.1195133e-09 -2.8079776e-09 -125.04095 0 286158 -125.04095 -125.04095 -5.07915e-10 -7.7314013e-10 -1.2931387e-10 -6.2129099e-10 -125.04095 0 Loop time of 1.54585 on 1 procs for 667 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 = -125.039640961 -125.040953782 -125.040953782 Force two-norm initial, final = 0.523833 3.17498e-12 Force max component initial, final = 0.510981 1.9149e-12 Final line search alpha, max atom move = 1 1.9149e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 76.35 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 8.20 Comm | 0.08675 | 0.08675 | 0.08675 | 0.0 | 5.61 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1509 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 286158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286158 -125.02184 -125.02184 42.599528 -13.526103 3.7630697 137.56162 -125.02184 0 286200 -125.0224 -125.0224 -0.59076761 -4.5791255 1.7359257 1.070897 -125.0224 0 286300 -125.02243 -125.02243 0.66712765 0.73887262 0.83695719 0.42555312 -125.02243 0 286400 -125.02243 -125.02243 0.13020812 0.31599764 -0.049552243 0.12417897 -125.02243 0 286500 -125.02243 -125.02243 0.022346099 0.35820452 -0.086800552 -0.20436567 -125.02243 0 286600 -125.02243 -125.02243 -0.02373487 0.019305161 -0.026758372 -0.0637514 -125.02243 0 286700 -125.02243 -125.02243 -0.001574466 -0.0078575744 -0.0015468161 0.0046809925 -125.02243 0 286800 -125.02243 -125.02243 -0.00019275484 0.0002737071 -0.00027352726 -0.00057844438 -125.02243 0 286831 -125.02243 -125.02243 4.9437883e-05 0.00015281788 -0.00019098213 0.00018647789 -125.02243 0 Loop time of 1.73195 on 1 procs for 673 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 = -125.021839269 -125.022430236 -125.022430236 Force two-norm initial, final = 0.349449 7.65838e-07 Force max component initial, final = 0.340705 4.73076e-07 Final line search alpha, max atom move = 1 4.73076e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2654 | 1.2654 | 1.2654 | 0.0 | 73.06 Neigh | 0.15421 | 0.15421 | 0.15421 | 0.0 | 8.90 Comm | 0.08856 | 0.08856 | 0.08856 | 0.0 | 5.11 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.05 Other | | 0.2227 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 286831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286831 -125.01267 -125.01267 21.413191 -5.8638249 0.7927247 69.310672 -125.01267 0 286900 -125.01283 -125.01283 -2.449854 0.24761041 -2.3183328 -5.2788396 -125.01283 0 287000 -125.01283 -125.01283 0.4818395 0.62980517 0.69971803 0.11599529 -125.01283 0 287100 -125.01283 -125.01283 -0.047185203 0.074686541 -0.18068594 -0.035556207 -125.01283 0 287200 -125.01283 -125.01283 0.0071970995 0.0079642931 0.017527488 -0.0039004822 -125.01283 0 287300 -125.01283 -125.01283 8.7418919e-05 0.00046755316 3.3959298e-06 -0.00020869233 -125.01283 0 287400 -125.01283 -125.01283 -4.9434825e-05 -4.9166649e-05 -0.00011540417 1.6266339e-05 -125.01283 0 287403 -125.01283 -125.01283 -2.2215345e-06 -4.5084006e-06 -2.4861568e-06 3.299538e-07 -125.01283 0 Loop time of 1.28084 on 1 procs for 572 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 = -125.012674174 -125.01283102 -125.01283102 Force two-norm initial, final = 0.175929 4.34912e-08 Force max component initial, final = 0.17169 1.11687e-08 Final line search alpha, max atom move = 1 1.11687e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 80.96 Neigh | 0.080485 | 0.080485 | 0.080485 | 0.0 | 6.28 Comm | 0.048407 | 0.048407 | 0.048407 | 0.0 | 3.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1141 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 287403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287403 -125.01211 -125.01211 3.3441415 1.865427 0.78365461 7.3833428 -125.01211 0 287500 -125.01211 -125.01211 0.090498881 -0.24284115 0.007684022 0.50665377 -125.01211 0 287600 -125.01211 -125.01211 0.0052258507 0.0010075741 0.029860868 -0.01519089 -125.01211 0 287700 -125.01211 -125.01211 0.0009677742 0.0079563171 -0.011538786 0.0064857919 -125.01211 0 287800 -125.01211 -125.01211 0.017411552 0.022795726 0.01526231 0.014176621 -125.01211 0 287900 -125.01211 -125.01211 1.2393308e-06 2.8316482e-06 2.1857092e-06 -1.2993651e-06 -125.01211 0 288000 -125.01211 -125.01211 -4.7341104e-08 -1.3688318e-07 -2.6503635e-08 2.1363506e-08 -125.01211 0 288100 -125.01211 -125.01211 6.9487869e-09 3.841412e-09 1.1670921e-08 5.3340282e-09 -125.01211 0 288117 -125.01211 -125.01211 -3.0050111e-09 -6.79868e-09 -2.9661257e-09 7.4977238e-10 -125.01211 0 Loop time of 1.81081 on 1 procs for 714 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 = -125.012113529 -125.012114869 -125.012114869 Force two-norm initial, final = 0.0192058 1.95894e-11 Force max component initial, final = 0.0182907 1.68425e-11 Final line search alpha, max atom move = 1 1.68425e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5614 | 1.5614 | 1.5614 | 0.0 | 86.22 Neigh | 0.0072408 | 0.0072408 | 0.0072408 | 0.0 | 0.40 Comm | 0.052721 | 0.052721 | 0.052721 | 0.0 | 2.91 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.05 Other | | 0.1884 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 288117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288117 -125.02008 -125.02008 -17.822943 4.8067606 -0.71192408 -57.563665 -125.02008 0 288200 -125.02019 -125.02019 1.3124819 2.5853544 -0.307746 1.6598373 -125.02019 0 288300 -125.02019 -125.02019 -0.030568586 -0.076518983 -0.014040955 -0.0011458191 -125.02019 0 288400 -125.02019 -125.02019 0.016085365 0.013408709 0.020078646 0.014768738 -125.02019 0 288500 -125.02019 -125.02019 0.0001153715 0.00010418595 0.00011959203 0.00012233651 -125.02019 0 288600 -125.02019 -125.02019 7.6933162e-06 1.2668625e-05 2.9364734e-06 7.4748502e-06 -125.02019 0 288700 -125.02019 -125.02019 5.234105e-08 4.3067266e-07 -4.437397e-07 1.7009018e-07 -125.02019 0 288800 -125.02019 -125.02019 1.3298131e-08 2.1394443e-08 7.6369994e-09 1.0862952e-08 -125.02019 0 288900 -125.02019 -125.02019 -6.1249058e-09 -8.1752281e-09 -4.6092262e-09 -5.590263e-09 -125.02019 0 289000 -125.02019 -125.02019 -2.1062234e-09 -1.9412373e-09 -2.3063986e-09 -2.0710343e-09 -125.02019 0 289025 -125.02019 -125.02019 2.150918e-09 1.9436023e-09 1.2265045e-09 3.2826471e-09 -125.02019 0 Loop time of 2.026 on 1 procs for 908 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 = -125.020082159 -125.020191017 -125.020191017 Force two-norm initial, final = 0.145995 1.01172e-11 Force max component initial, final = 0.142604 8.13217e-12 Final line search alpha, max atom move = 1 8.13217e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5637 | 1.5637 | 1.5637 | 0.0 | 77.18 Neigh | 0.12665 | 0.12665 | 0.12665 | 0.0 | 6.25 Comm | 0.088479 | 0.088479 | 0.088479 | 0.0 | 4.37 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.06 Other | | 0.2456 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 289025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289025 -125.03666 -125.03666 -36.958022 11.614562 -3.3051542 -119.18347 -125.03666 0 289100 -125.03712 -125.03712 4.6098729 -2.9336909 4.939591 11.823719 -125.03712 0 289200 -125.03713 -125.03713 -0.098420885 0.52526001 -0.18227541 -0.63824726 -125.03713 0 289300 -125.03713 -125.03713 -0.43081858 -0.34287185 -0.76542127 -0.18416261 -125.03713 0 289400 -125.03713 -125.03713 -0.011964031 -0.29106291 0.0684488 0.18672202 -125.03713 0 289500 -125.03713 -125.03713 0.0032267491 0.0019770542 0.024755218 -0.017052025 -125.03713 0 289600 -125.03713 -125.03713 -0.00018313987 0.00025136574 -0.00077262798 -2.8157371e-05 -125.03713 0 289700 -125.03713 -125.03713 8.8659607e-05 -0.00014603963 0.00021342604 0.00019859241 -125.03713 0 289800 -125.03713 -125.03713 -9.143145e-10 9.7045785e-08 2.0338051e-08 -1.2012678e-07 -125.03713 0 289842 -125.03713 -125.03713 2.0400913e-09 5.3788075e-09 -1.7679065e-09 2.5093731e-09 -125.03713 0 Loop time of 2.25354 on 1 procs for 817 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 = -125.036655714 -125.037132215 -125.037132215 Force two-norm initial, final = 0.302742 2.63695e-11 Force max component initial, final = 0.295237 1.33222e-11 Final line search alpha, max atom move = 1 1.33222e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 81.26 Neigh | 0.14217 | 0.14217 | 0.14217 | 0.0 | 6.31 Comm | 0.076489 | 0.076489 | 0.076489 | 0.0 | 3.39 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.05 Other | | 0.2023 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 289842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289842 -125.06211 -125.06211 -55.517994 15.504378 -2.9185979 -179.13976 -125.06211 0 289900 -125.06315 -125.06315 -10.173536 11.68043 -14.657109 -27.543928 -125.06315 0 290000 -125.06321 -125.06321 0.32649251 -1.0034538 1.7105521 0.27237921 -125.06321 0 290100 -125.06321 -125.06321 0.060757746 0.087613904 0.06158008 0.033079255 -125.06321 0 290200 -125.06321 -125.06321 -0.091168433 -0.10148809 -0.093616275 -0.078400934 -125.06321 0 290300 -125.06321 -125.06321 4.8622251e-05 -9.0704873e-05 0.00023763512 -1.0634953e-06 -125.06321 0 290339 -125.06321 -125.06321 9.9878089e-05 -0.00046455417 0.00014745182 0.00061673662 -125.06321 0 Loop time of 1.80998 on 1 procs for 497 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 = -125.06210831 -125.063209959 -125.063209959 Force two-norm initial, final = 0.454539 1.94882e-06 Force max component initial, final = 0.443699 1.52755e-06 Final line search alpha, max atom move = 1 1.52755e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 62.69 Neigh | 0.4626 | 0.4626 | 0.4626 | 0.0 | 25.56 Comm | 0.047295 | 0.047295 | 0.047295 | 0.0 | 2.61 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.03 Other | | 0.1646 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 290339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290339 -125.09676 -125.09676 -74.79918 19.281993 -4.7231003 -238.95643 -125.09676 0 290400 -125.09869 -125.09869 -1.1247133 -3.8329445 -0.73580126 1.1946059 -125.09869 0 290500 -125.09875 -125.09875 1.4438111 0.70893225 0.15875781 3.4637432 -125.09875 0 290600 -125.09875 -125.09875 0.049755352 0.12164503 -0.0031157448 0.030736776 -125.09875 0 290700 -125.09875 -125.09875 0.0036225161 0.027316624 -0.01057672 -0.0058723551 -125.09875 0 290800 -125.09875 -125.09875 0.042196772 -0.015029565 0.045444221 0.09617566 -125.09875 0 290900 -125.09875 -125.09875 0.0060290706 0.021627869 -0.0031111201 -0.000429537 -125.09875 0 291000 -125.09875 -125.09875 0.03990445 0.07911369 0.012682681 0.027916979 -125.09875 0 291100 -125.09875 -125.09875 0.0025713829 -0.0035060386 0.0043643067 0.0068558808 -125.09875 0 291200 -125.09875 -125.09875 0.00032634239 0.00061811628 -0.001798114 0.0021590249 -125.09875 0 291300 -125.09875 -125.09875 1.3652147e-06 1.5304488e-06 1.1527938e-06 1.4124014e-06 -125.09875 0 291400 -125.09875 -125.09875 -5.7223004e-09 -9.0811508e-09 -3.4378685e-09 -4.6478819e-09 -125.09875 0 291494 -125.09875 -125.09875 1.3651453e-10 -1.2650966e-10 7.4168367e-11 4.6188489e-10 -125.09875 0 Loop time of 2.38476 on 1 procs for 1155 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 = -125.096756238 -125.098752184 -125.098752184 Force two-norm initial, final = 0.60601 2.47604e-12 Force max component initial, final = 0.591733 1.14377e-12 Final line search alpha, max atom move = 1 1.14377e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7992 | 1.7992 | 1.7992 | 0.0 | 75.45 Neigh | 0.26814 | 0.26814 | 0.26814 | 0.0 | 11.24 Comm | 0.072362 | 0.072362 | 0.072362 | 0.0 | 3.03 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.06 Other | | 0.2433 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 127 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 : 291494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291494 -125.14104 -125.14104 -92.408928 22.632712 -4.6362021 -295.22329 -125.14104 0 291500 -125.14312 -125.14312 11.436965 27.676874 19.682341 -13.04832 -125.14312 0 291600 -125.14413 -125.14413 -0.99158613 -0.96271143 -2.90223 0.89018307 -125.14413 0 291700 -125.14418 -125.14418 0.076685419 0.57957488 0.59072415 -0.94024277 -125.14418 0 291800 -125.14419 -125.14419 0.020993683 0.43151857 -0.1613878 -0.20714972 -125.14419 0 291900 -125.14419 -125.14419 0.043133278 -0.18372239 0.25127491 0.061847314 -125.14419 0 292000 -125.14419 -125.14419 0.047668965 -0.013435415 0.12823243 0.028209879 -125.14419 0 292100 -125.14419 -125.14419 -0.0085530158 -0.0059667844 -0.016685307 -0.0030069558 -125.14419 0 292164 -125.14419 -125.14419 0.0086366708 0.0090970743 0.014578341 0.0022345967 -125.14419 0 Loop time of 1.2447 on 1 procs for 670 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 = -125.141035445 -125.144185387 -125.144185387 Force two-norm initial, final = 0.748591 4.40268e-05 Force max component initial, final = 0.730867 3.60796e-05 Final line search alpha, max atom move = 1 3.60796e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96089 | 0.96089 | 0.96089 | 0.0 | 77.20 Neigh | 0.13273 | 0.13273 | 0.13273 | 0.0 | 10.66 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 3.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.08 Other | | 0.1048 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 292164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292164 -125.1954 -125.1954 -110.31162 23.679736 -3.6357837 -350.97882 -125.1954 0 292200 -125.19959 -125.19959 -12.46185 -21.449177 19.851542 -35.787915 -125.19959 0 292300 -125.19989 -125.19989 5.1137706 -7.0683214 12.332388 10.077246 -125.19989 0 292400 -125.19993 -125.19993 0.08982087 0.17352434 0.037061193 0.058877074 -125.19993 0 292500 -125.19993 -125.19993 0.037785292 0.050113219 -0.02363862 0.086881277 -125.19993 0 292600 -125.19993 -125.19993 -0.021406431 -0.019669044 0.1052038 -0.14975405 -125.19993 0 292700 -125.19993 -125.19993 0.0050940289 0.012758292 -0.0065322702 0.0090560647 -125.19993 0 292800 -125.19993 -125.19993 -0.0015848999 -0.003634408 -0.0019985662 0.00087827456 -125.19993 0 292900 -125.19993 -125.19993 0.00021997422 0.0013875572 1.9793388e-05 -0.0007474279 -125.19993 0 293000 -125.19993 -125.19993 -1.2361601e-08 -1.7942084e-10 1.5766669e-08 -5.2672052e-08 -125.19993 0 293100 -125.19993 -125.19993 4.7554375e-09 -1.0747447e-09 1.1298609e-08 4.0424477e-09 -125.19993 0 293192 -125.19993 -125.19993 1.9532808e-09 2.3122306e-10 2.7975164e-09 2.8311029e-09 -125.19993 0 Loop time of 3.56426 on 1 procs for 1028 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.195396901 -125.199931324 -125.199931324 Force two-norm initial, final = 0.889359 9.9796e-12 Force max component initial, final = 0.868597 7.00642e-12 Final line search alpha, max atom move = 1 7.00642e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8911 | 2.8911 | 2.8911 | 0.0 | 81.11 Neigh | 0.25291 | 0.25291 | 0.25291 | 0.0 | 7.10 Comm | 0.086804 | 0.086804 | 0.086804 | 0.0 | 2.44 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.011342 | 0.011342 | 0.011342 | 0.0 | 0.32 Other | | 0.3218 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48575 ave 48575 max 48575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48575 Ave neighs/atom = 418.75 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293192 -125.26003 -125.26003 -130.51324 21.170648 -6.5447406 -406.16562 -125.26003 0 293200 -125.26413 -125.26413 14.521272 -8.4111965 -7.5904748 59.565488 -125.26413 0 293300 -125.26613 -125.26613 -0.80318883 -1.1831628 0.25919598 -1.4855997 -125.26613 0 293400 -125.2662 -125.2662 -1.2944867 -2.1102127 -0.40015573 -1.3730916 -125.2662 0 293500 -125.2662 -125.2662 1.105814 1.8970088 0.28312353 1.1373097 -125.2662 0 293600 -125.2662 -125.2662 -0.011949757 -0.021042787 -0.0087175062 -0.006088979 -125.2662 0 293700 -125.2662 -125.2662 -0.00084003177 2.0529673e-05 -0.0033330464 0.00079242142 -125.2662 0 293800 -125.2662 -125.2662 -8.3063902e-06 0.00014545769 -5.1598419e-05 -0.00011877844 -125.2662 0 293900 -125.2662 -125.2662 -1.0538004e-08 3.641253e-07 -2.0844364e-07 -1.8729567e-07 -125.2662 0 294000 -125.2662 -125.2662 -6.8819338e-09 -3.4725802e-08 -3.3713415e-08 4.7793415e-08 -125.2662 0 294100 -125.2662 -125.2662 -2.2826195e-09 -1.8389118e-09 -6.7697862e-09 1.7608395e-09 -125.2662 0 294129 -125.2662 -125.2662 -3.6509912e-10 -4.6852201e-10 -2.7489354e-10 -3.5188182e-10 -125.2662 0 Loop time of 3.32168 on 1 procs for 937 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.260027941 -125.26619828 -125.26619828 Force two-norm initial, final = 1.02815 2.59873e-12 Force max component initial, final = 1.00477 1.1584e-12 Final line search alpha, max atom move = 1 1.1584e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5998 | 2.5998 | 2.5998 | 0.0 | 78.27 Neigh | 0.30727 | 0.30727 | 0.30727 | 0.0 | 9.25 Comm | 0.096215 | 0.096215 | 0.096215 | 0.0 | 2.90 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.04 Other | | 0.3168 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294129 -125.33491 -125.33491 -149.08637 16.064158 -5.8305842 -457.49267 -125.33491 0 294200 -125.34266 -125.34266 3.2114624 1.2647485 0.061887906 8.3077509 -125.34266 0 294300 -125.34281 -125.34281 1.2452018 0.23483033 0.073405388 3.4273696 -125.34281 0 294400 -125.34282 -125.34282 0.068669963 -0.004269457 -0.26527782 0.47555717 -125.34282 0 294500 -125.34282 -125.34282 0.0040102265 0.0057748541 0.0068755589 -0.00061973339 -125.34282 0 294600 -125.34282 -125.34282 -0.00048901667 0.00067204032 -0.0018346729 -0.00030441745 -125.34282 0 294700 -125.34282 -125.34282 -0.01824753 -0.019051389 -0.020040229 -0.015650972 -125.34282 0 294800 -125.34282 -125.34282 -0.0016034382 0.0039057217 0.0050618583 -0.013777895 -125.34282 0 294900 -125.34282 -125.34282 -6.7391631e-06 -0.00021555143 0.00019477343 5.6050271e-07 -125.34282 0 295000 -125.34282 -125.34282 1.4027454e-08 -9.2344079e-08 1.6389188e-08 1.1803725e-07 -125.34282 0 295100 -125.34282 -125.34282 3.0398666e-09 -1.5690645e-09 -3.6674527e-09 1.4356117e-08 -125.34282 0 295200 -125.34282 -125.34282 1.0341015e-08 6.3866372e-09 1.812015e-08 6.5162586e-09 -125.34282 0 295300 -125.34282 -125.34282 -1.3756255e-09 -1.3713508e-09 -1.0970751e-09 -1.6584507e-09 -125.34282 0 295324 -125.34282 -125.34282 3.5365334e-10 8.1215501e-10 -2.1122455e-10 4.6002956e-10 -125.34282 0 Loop time of 3.42138 on 1 procs for 1195 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 = -125.334905958 -125.34281836 -125.34281836 Force two-norm initial, final = 1.15683 3.02386e-12 Force max component initial, final = 1.1312 2.00692e-12 Final line search alpha, max atom move = 1 2.00692e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6239 | 2.6239 | 2.6239 | 0.0 | 76.69 Neigh | 0.26074 | 0.26074 | 0.26074 | 0.0 | 7.62 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 3.25 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.05 Other | | 0.4234 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 127 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 : 295324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295324 -125.4192 -125.4192 -161.74404 10.071127 -4.8081687 -490.49508 -125.4192 0 295400 -125.42838 -125.42838 -30.836737 -19.066145 -20.967814 -52.476253 -125.42838 0 295500 -125.42863 -125.42863 -1.5960607 -1.0637867 -0.0014046655 -3.7229909 -125.42863 0 295600 -125.42865 -125.42865 -1.1698685 -1.6172131 -0.21605361 -1.6763387 -125.42865 0 295700 -125.42865 -125.42865 0.031629491 0.0075513221 -0.016642635 0.10397979 -125.42865 0 295800 -125.42865 -125.42865 -0.058584834 -0.048930389 -0.038130791 -0.088693321 -125.42865 0 295900 -125.42865 -125.42865 0.03076635 0.01772128 0.046786882 0.027790888 -125.42865 0 296000 -125.42865 -125.42865 -0.0053264577 -0.01195042 -0.0020987941 -0.0019301586 -125.42865 0 296100 -125.42865 -125.42865 -0.00095601663 -0.001093297 -0.0008148477 -0.00095990524 -125.42865 0 296200 -125.42865 -125.42865 1.6595305e-06 1.634545e-06 9.5508608e-07 2.3889603e-06 -125.42865 0 296212 -125.42865 -125.42865 -2.1560526e-08 4.3924087e-08 1.7202028e-08 -1.2580769e-07 -125.42865 0 Loop time of 2.26701 on 1 procs for 888 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 = -125.419196904 -125.428653411 -125.428653411 Force two-norm initial, final = 1.24029 9.19208e-10 Force max component initial, final = 1.21217 3.10922e-10 Final line search alpha, max atom move = 1 3.10922e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7073 | 1.7073 | 1.7073 | 0.0 | 75.31 Neigh | 0.24261 | 0.24261 | 0.24261 | 0.0 | 10.70 Comm | 0.074506 | 0.074506 | 0.074506 | 0.0 | 3.29 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.05 Other | | 0.2413 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 180 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296212 -125.51033 -125.51033 -169.47675 -1.6709677 2.3446615 -509.10394 -125.51033 0 296300 -125.52052 -125.52052 66.835655 123.7731 31.097832 45.636029 -125.52052 0 296400 -125.5207 -125.5207 -0.16086021 0.77360847 0.7772098 -2.0333989 -125.5207 0 296500 -125.5207 -125.5207 -0.18043456 -0.93590324 0.011322198 0.38327736 -125.5207 0 296600 -125.52071 -125.52071 0.05456026 0.081768262 0.066615214 0.015297305 -125.52071 0 296700 -125.52071 -125.52071 -0.026136534 -0.088958951 0.061544785 -0.050995437 -125.52071 0 296800 -125.52071 -125.52071 -0.025882694 -0.038316396 -0.0067363241 -0.032595362 -125.52071 0 296900 -125.52071 -125.52071 0.0011021153 0.0075352204 0.0028349596 -0.0070638341 -125.52071 0 297000 -125.52071 -125.52071 0.00075352585 0.0010348464 0.00051715745 0.00070857376 -125.52071 0 297100 -125.52071 -125.52071 5.1535537e-06 1.1590823e-05 2.236566e-06 1.6332724e-06 -125.52071 0 297200 -125.52071 -125.52071 2.0352448e-07 4.2295613e-07 2.8692926e-07 -9.9311933e-08 -125.52071 0 297242 -125.52071 -125.52071 -1.2371106e-07 -9.1484426e-08 -1.9011236e-07 -8.9536403e-08 -125.52071 0 Loop time of 1.89337 on 1 procs for 1030 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 = -125.510334492 -125.520705937 -125.520705937 Force two-norm initial, final = 1.28724 5.69205e-10 Force max component initial, final = 1.25744 4.69321e-10 Final line search alpha, max atom move = 1 4.69321e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 75.97 Neigh | 0.1263 | 0.1263 | 0.1263 | 0.0 | 6.67 Comm | 0.067412 | 0.067412 | 0.067412 | 0.0 | 3.56 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.07 Other | | 0.2597 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297242 -125.60316 -125.60316 -170.25414 -20.315745 9.2530054 -499.69968 -125.60316 0 297300 -125.61274 -125.61274 -16.974685 -22.440989 -29.392211 0.90914613 -125.61274 0 297400 -125.61333 -125.61333 -4.4706595 -2.4964058 -6.4545417 -4.4610309 -125.61333 0 297500 -125.61333 -125.61333 0.445234 0.37412049 0.63898305 0.32259845 -125.61333 0 297600 -125.61333 -125.61333 -0.76738979 -1.4611098 -0.28856182 -0.55249772 -125.61333 0 297700 -125.61333 -125.61333 0.0071489117 -0.0038679131 0.0049865415 0.020328107 -125.61333 0 297800 -125.61333 -125.61333 0.00035304068 0.00015568377 -0.00030882368 0.001212262 -125.61333 0 297900 -125.61333 -125.61333 2.7981223e-05 0.00027962676 -0.00023503527 3.9352176e-05 -125.61333 0 298000 -125.61333 -125.61333 6.9144174e-08 -3.6098346e-05 3.567068e-05 6.3509941e-07 -125.61333 0 298051 -125.61333 -125.61333 -4.4268387e-07 -2.1196415e-06 1.4770402e-06 -6.8545026e-07 -125.61333 0 Loop time of 2.81325 on 1 procs for 809 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 = -125.603163818 -125.613333251 -125.613333251 Force two-norm initial, final = 1.26483 6.62273e-09 Force max component initial, final = 1.23352 5.2289e-09 Final line search alpha, max atom move = 1 5.2289e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0756 | 2.0756 | 2.0756 | 0.0 | 73.78 Neigh | 0.25184 | 0.25184 | 0.25184 | 0.0 | 8.95 Comm | 0.13503 | 0.13503 | 0.13503 | 0.0 | 4.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.010194 | 0.010194 | 0.010194 | 0.0 | 0.36 Other | | 0.3403 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 138 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298051 -125.68938 -125.68938 -158.2292 -43.889559 21.214887 -452.01292 -125.68938 0 298100 -125.69725 -125.69725 11.429012 20.066634 19.635776 -5.4153742 -125.69725 0 298200 -125.69761 -125.69761 -0.30478818 0.20584933 -0.48252878 -0.63768508 -125.69761 0 298300 -125.69763 -125.69763 1.5167362 3.9670587 -0.8407368 1.4238867 -125.69763 0 298400 -125.69763 -125.69763 -0.13330559 -0.45012876 0.75925402 -0.70904203 -125.69763 0 298500 -125.69763 -125.69763 -0.007938667 0.011328867 -0.012123947 -0.023020921 -125.69763 0 298600 -125.69763 -125.69763 -0.00042320563 0.010673668 -0.022158082 0.010214797 -125.69763 0 298643 -125.69763 -125.69763 0.012586732 0.0070028303 0.019063972 0.011693393 -125.69763 0 Loop time of 1.14979 on 1 procs for 592 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 = -125.689382986 -125.697629838 -125.697629838 Force two-norm initial, final = 1.14909 6.16656e-05 Force max component initial, final = 1.11519 4.70111e-05 Final line search alpha, max atom move = 1 4.70111e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76986 | 0.76986 | 0.76986 | 0.0 | 66.96 Neigh | 0.19714 | 0.19714 | 0.19714 | 0.0 | 17.15 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 4.51 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.1299 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298643 -125.75726 -125.75726 -120.98347 -63.80303 41.922595 -341.06999 -125.75726 0 298700 -125.76183 -125.76183 1.8404968 4.6252334 4.4961809 -3.5999239 -125.76183 0 298800 -125.76198 -125.76198 -0.19502902 1.0665644 -0.94837277 -0.70327867 -125.76198 0 298900 -125.76199 -125.76199 0.10497416 0.12957777 0.23116637 -0.045821659 -125.76199 0 299000 -125.76199 -125.76199 0.0037193819 -0.023753264 0.021356851 0.013554559 -125.76199 0 299100 -125.76199 -125.76199 -0.03056454 -0.0096053095 -0.04924169 -0.032846622 -125.76199 0 299129 -125.76199 -125.76199 0.0045675366 0.010155792 -0.023865622 0.027412439 -125.76199 0 Loop time of 1.43755 on 1 procs for 486 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 = -125.757261203 -125.761986582 -125.761986582 Force two-norm initial, final = 0.883187 9.37949e-05 Force max component initial, final = 0.841074 6.76044e-05 Final line search alpha, max atom move = 1 6.76044e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 70.06 Neigh | 0.261 | 0.261 | 0.261 | 0.0 | 18.16 Comm | 0.036299 | 0.036299 | 0.036299 | 0.0 | 2.53 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.1322 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299129 -125.79482 -125.79482 -68.202501 -86.524063 66.422747 -184.50619 -125.79482 0 299200 -125.79612 -125.79612 -0.99808466 -7.6880808 4.4756615 0.21816533 -125.79612 0 299300 -125.79617 -125.79617 -1.2337909 -2.9839062 3.876419 -4.5938855 -125.79617 0 299400 -125.79617 -125.79617 0.26137654 0.27517075 0.57827624 -0.069317383 -125.79617 0 299500 -125.79617 -125.79617 0.18829783 0.13408396 0.23246403 0.19834551 -125.79617 0 299600 -125.79617 -125.79617 -0.0109766 -0.032241136 -0.0060041017 0.0053154365 -125.79617 0 299700 -125.79617 -125.79617 -0.00038901593 -0.0018909509 -0.0018473518 0.0025712549 -125.79617 0 299800 -125.79617 -125.79617 -0.00049330375 -0.00034858112 -0.00076198091 -0.00036934921 -125.79617 0 299900 -125.79617 -125.79617 -2.797313e-09 -4.3738e-08 5.4594021e-08 -1.924796e-08 -125.79617 0 300000 -125.79617 -125.79617 -1.512659e-09 -4.6753551e-11 -3.6633782e-09 -8.2784517e-10 -125.79617 0 300011 -125.79617 -125.79617 1.2439493e-09 4.7386781e-09 6.8435973e-10 -1.69119e-09 -125.79617 0 Loop time of 2.43913 on 1 procs for 882 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 = -125.794822558 -125.796174237 -125.796174237 Force two-norm initial, final = 0.538638 2.07069e-11 Force max component initial, final = 0.454833 1.16804e-11 Final line search alpha, max atom move = 1 1.16804e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 77.65 Neigh | 0.18084 | 0.18084 | 0.18084 | 0.0 | 7.41 Comm | 0.17543 | 0.17543 | 0.17543 | 0.0 | 7.19 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.05 Other | | 0.1872 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 300011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300011 -125.79688 -125.79688 -2.8638628 -97.692518 89.688392 -0.58746187 -125.79688 0 300100 -125.79692 -125.79692 -7.5684222e-05 -0.00041712731 0.00052379739 -0.00033372274 -125.79692 0 300177 -125.79692 -125.79692 2.9244316e-05 4.4344484e-05 -6.3269796e-05 0.00010665826 -125.79692 0 Loop time of 0.265893 on 1 procs for 166 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.796882791 -125.796923738 -125.796923738 Force two-norm initial, final = 0.326867 3.2549e-07 Force max component initial, final = 0.240781 2.62876e-07 Final line search alpha, max atom move = 1 2.62876e-07 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22552 | 0.22552 | 0.22552 | 0.0 | 84.82 Neigh | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.64 Comm | 0.0099654 | 0.0099654 | 0.0099654 | 0.0 | 3.75 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.09 Other | | 0.02843 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 300177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300177 -125.76865 -125.76865 53.822793 -97.525402 101.53054 157.46324 -125.76865 0 300200 -125.76952 -125.76952 5.3218122 8.427259 2.8923436 4.6458338 -125.76952 0 300300 -125.76962 -125.76962 -0.096209099 -0.023771585 -0.15889306 -0.10596265 -125.76962 0 300400 -125.76963 -125.76963 0.00083046492 0.13716763 0.040031984 -0.17470822 -125.76963 0 300500 -125.76963 -125.76963 0.00025557954 -0.010051288 -0.0048273563 0.015645383 -125.76963 0 300600 -125.76963 -125.76963 0.00719849 0.012203916 0.004868558 0.0045229966 -125.76963 0 300700 -125.76963 -125.76963 0.00040093739 0.0031675207 -0.0014225238 -0.00054218473 -125.76963 0 300800 -125.76963 -125.76963 0.00024583886 0.00038992088 8.2781191e-05 0.0002648145 -125.76963 0 300900 -125.76963 -125.76963 5.9235784e-08 -1.2044563e-07 -1.5946698e-07 4.5761995e-07 -125.76963 0 300999 -125.76963 -125.76963 8.8552376e-10 3.2746655e-09 2.8248593e-09 -3.4429535e-09 -125.76963 0 Loop time of 2.68009 on 1 procs for 822 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 = -125.76864864 -125.769625644 -125.769625644 Force two-norm initial, final = 0.528744 1.67535e-11 Force max component initial, final = 0.388094 8.48532e-12 Final line search alpha, max atom move = 1 8.48532e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3916 | 2.3916 | 2.3916 | 0.0 | 89.24 Neigh | 0.08394 | 0.08394 | 0.08394 | 0.0 | 3.13 Comm | 0.054261 | 0.054261 | 0.054261 | 0.0 | 2.02 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.04 Other | | 0.1489 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 300999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300999 -125.72287 -125.72287 95.920474 19.715559 1.9544721 266.09139 -125.72287 0 301000 -125.72297 -125.72297 -53.916605 -64.453137 -70.371644 -26.925035 -125.72297 0 301100 -125.72526 -125.72526 -1.0392589 -0.91369209 -1.6893064 -0.51477809 -125.72526 0 301200 -125.72529 -125.72529 0.29442518 0.50144419 0.53351134 -0.15168 -125.72529 0 301300 -125.72529 -125.72529 0.16972842 0.070353884 0.32126662 0.11756476 -125.72529 0 301400 -125.72529 -125.72529 -0.00045188485 -0.00029435347 0.0010932775 -0.0021545786 -125.72529 0 301500 -125.72529 -125.72529 -1.4004503e-05 2.3700985e-05 -3.8663191e-05 -2.7051303e-05 -125.72529 0 301600 -125.72529 -125.72529 -7.116884e-07 -5.5518072e-07 -5.7942393e-07 -1.0004606e-06 -125.72529 0 301700 -125.72529 -125.72529 -4.6012519e-09 -3.9532575e-09 -5.7390864e-09 -4.1114118e-09 -125.72529 0 301792 -125.72529 -125.72529 -3.4748611e-10 -1.0175427e-09 2.0740351e-10 -2.3231913e-10 -125.72529 0 Loop time of 1.21203 on 1 procs for 793 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 = -125.722866312 -125.725288337 -125.725288337 Force two-norm initial, final = 0.674629 2.8451e-12 Force max component initial, final = 0.655915 2.50888e-12 Final line search alpha, max atom move = 1 2.50888e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9059 | 0.9059 | 0.9059 | 0.0 | 74.74 Neigh | 0.16566 | 0.16566 | 0.16566 | 0.0 | 13.67 Comm | 0.04225 | 0.04225 | 0.04225 | 0.0 | 3.49 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.09728 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 117 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 : 301792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301792 -125.67115 -125.67115 108.44681 -80.70246 92.7053 313.3376 -125.67115 0 301800 -125.67343 -125.67343 -13.965672 -4.3725964 -18.955821 -18.568597 -125.67343 0 301900 -125.67443 -125.67443 -1.3883802 -2.6296949 -2.6256663 1.0902206 -125.67443 0 302000 -125.67451 -125.67451 -0.19990912 -0.22553912 0.13600209 -0.51019033 -125.67451 0 302100 -125.67451 -125.67451 -0.61788056 -0.87287471 -0.320038 -0.66072898 -125.67451 0 302200 -125.67451 -125.67451 0.071735603 0.077856545 0.070783996 0.06656627 -125.67451 0 302300 -125.67451 -125.67451 -0.052102525 -0.071488215 -0.021214276 -0.063605085 -125.67451 0 302400 -125.67451 -125.67451 -0.0015897654 -0.0037876872 -0.0029851817 0.0020035726 -125.67451 0 302500 -125.67451 -125.67451 0.00010143561 -0.00069249903 -0.00040096443 0.0013977703 -125.67451 0 302600 -125.67451 -125.67451 3.8932762e-08 3.6437525e-07 1.4933619e-07 -3.9691315e-07 -125.67451 0 302606 -125.67451 -125.67451 9.5177039e-08 6.1958696e-07 -5.4034145e-07 2.0628561e-07 -125.67451 0 Loop time of 2.58415 on 1 procs for 814 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 = -125.671149752 -125.674507278 -125.674507278 Force two-norm initial, final = 0.848513 2.15064e-09 Force max component initial, final = 0.772563 1.52835e-09 Final line search alpha, max atom move = 1 1.52835e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0073 | 2.0073 | 2.0073 | 0.0 | 77.68 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 5.61 Comm | 0.1213 | 0.1213 | 0.1213 | 0.0 | 4.69 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.04 Other | | 0.3094 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302606 -125.61551 -125.61551 118.31223 -72.449131 86.291203 341.09461 -125.61551 0 302700 -125.6194 -125.6194 -5.0611669 -1.3890161 -12.671299 -1.1231854 -125.6194 0 302800 -125.61944 -125.61944 0.66277013 2.3167266 -1.6461313 1.3177151 -125.61944 0 302900 -125.61944 -125.61944 0.19670905 0.091279811 -0.26928921 0.76813655 -125.61944 0 303000 -125.61944 -125.61944 -0.0013592757 -0.0013944503 0.00057866517 -0.0032620419 -125.61944 0 303100 -125.61944 -125.61944 -0.0014307936 0.0033906895 -0.0046795001 -0.0030035703 -125.61944 0 303165 -125.61944 -125.61944 0.0060407926 0.006469615 0.0028193341 0.0088334287 -125.61944 0 Loop time of 1.4758 on 1 procs for 559 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 = -125.615506265 -125.619437163 -125.619437163 Force two-norm initial, final = 0.906759 2.9098e-05 Force max component initial, final = 0.841236 2.17845e-05 Final line search alpha, max atom move = 1 2.17845e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 73.16 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 9.69 Comm | 0.069957 | 0.069957 | 0.069957 | 0.0 | 4.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.04 Other | | 0.1823 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 Neighbor list builds = 106 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 : 303165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303165 -125.56331 -125.56331 114.28918 -63.197981 74.930235 331.13527 -125.56331 0 303200 -125.56665 -125.56665 -54.184476 -39.034055 -84.557179 -38.962193 -125.56665 0 303300 -125.56692 -125.56692 -0.91596928 -0.913828 -0.67529674 -1.1587831 -125.56692 0 303400 -125.56693 -125.56693 0.078713876 0.29780748 -0.13229833 0.070632476 -125.56693 0 303500 -125.56693 -125.56693 0.1344346 -0.62527842 0.88077113 0.14781108 -125.56693 0 303600 -125.56693 -125.56693 -0.015086879 0.022092147 -0.023422138 -0.043930645 -125.56693 0 303700 -125.56693 -125.56693 -0.018926132 -0.00088907193 -0.01726385 -0.038625474 -125.56693 0 303800 -125.56693 -125.56693 -0.0054896555 -0.0044620853 -0.0024275594 -0.0095793217 -125.56693 0 303900 -125.56693 -125.56693 0.00012124837 -0.0016258974 0.0047990312 -0.0028093887 -125.56693 0 304000 -125.56693 -125.56693 8.1685613e-06 2.1909914e-05 2.3108741e-06 2.8489624e-07 -125.56693 0 304100 -125.56693 -125.56693 8.452191e-09 6.9518588e-09 7.8093752e-09 1.0595339e-08 -125.56693 0 304154 -125.56693 -125.56693 -1.4337124e-10 -2.4953256e-09 4.8298651e-09 -2.7646533e-09 -125.56693 0 Loop time of 2.68789 on 1 procs for 989 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 = -125.563313803 -125.566926179 -125.566926179 Force two-norm initial, final = 0.871759 1.5177e-11 Force max component initial, final = 0.816929 1.19184e-11 Final line search alpha, max atom move = 1 1.19184e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1074 | 2.1074 | 2.1074 | 0.0 | 78.40 Neigh | 0.16006 | 0.16006 | 0.16006 | 0.0 | 5.95 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 3.86 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.05 Other | | 0.3151 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304154 -125.51824 -125.51824 99.397448 -52.005342 60.691403 289.50628 -125.51824 0 304200 -125.52087 -125.52087 -4.528263 -8.4670597 -4.4944909 -0.62323855 -125.52087 0 304300 -125.52101 -125.52101 -0.2719163 -0.20666015 0.47013043 -1.0792192 -125.52101 0 304400 -125.52101 -125.52101 -0.13230434 0.060148215 -0.19671366 -0.26034759 -125.52101 0 304500 -125.52101 -125.52101 -0.14371021 -0.060778165 -0.14941007 -0.22094239 -125.52101 0 304600 -125.52101 -125.52101 0.00030622033 0.00023455149 -0.00090232985 0.0015864394 -125.52101 0 304700 -125.52101 -125.52101 8.192549e-05 3.3464803e-05 0.00024918937 -3.6877703e-05 -125.52101 0 304800 -125.52101 -125.52101 1.0901724e-07 1.0347473e-06 -2.8465837e-06 2.1388881e-06 -125.52101 0 304875 -125.52101 -125.52101 -9.3907096e-10 -3.6954091e-10 -1.4593085e-09 -9.883635e-10 -125.52101 0 Loop time of 1.34212 on 1 procs for 721 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 = -125.518239993 -125.521013193 -125.521013193 Force two-norm initial, final = 0.758452 2.5827e-11 Force max component initial, final = 0.714446 5.35096e-12 Final line search alpha, max atom move = 1 5.35096e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9657 | 0.9657 | 0.9657 | 0.0 | 71.95 Neigh | 0.16489 | 0.16489 | 0.16489 | 0.0 | 12.29 Comm | 0.049505 | 0.049505 | 0.049505 | 0.0 | 3.69 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.1609 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 119 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 : 304875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304875 -125.4821 -125.4821 81.711804 -38.910414 47.881524 236.1643 -125.4821 0 304900 -125.48374 -125.48374 -0.60291247 -5.1112926 -1.11393 4.4164852 -125.48374 0 305000 -125.48393 -125.48393 0.6731631 0.38123308 0.11543001 1.5228262 -125.48393 0 305100 -125.48394 -125.48394 0.31657581 0.023548666 0.21650422 0.70967454 -125.48394 0 305200 -125.48394 -125.48394 0.007525496 -0.14981948 -0.016973722 0.18936969 -125.48394 0 305300 -125.48394 -125.48394 0.017448962 0.018878012 -0.11549754 0.14896641 -125.48394 0 305400 -125.48394 -125.48394 0.0021997507 -7.1210759e-05 0.0018193877 0.0048510752 -125.48394 0 305500 -125.48394 -125.48394 -0.002454256 -0.0034493079 -0.0068174239 0.0029039636 -125.48394 0 305587 -125.48394 -125.48394 5.6292082e-06 5.9461245e-06 5.1113946e-06 5.8301057e-06 -125.48394 0 Loop time of 1.30215 on 1 procs for 712 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 = -125.482104607 -125.483938961 -125.483938961 Force two-norm initial, final = 0.616283 1.58016e-07 Force max component initial, final = 0.582967 3.2588e-08 Final line search alpha, max atom move = 1 3.2588e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 76.80 Neigh | 0.1235 | 0.1235 | 0.1235 | 0.0 | 9.48 Comm | 0.046204 | 0.046204 | 0.046204 | 0.0 | 3.55 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.07 Other | | 0.1312 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 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 : 305587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305587 -125.45582 -125.45582 60.211591 -28.465963 35.311863 173.78887 -125.45582 0 305600 -125.45661 -125.45661 -9.0077154 -12.144981 -5.3981257 -9.4800393 -125.45661 0 305700 -125.45681 -125.45681 -1.1668932 -0.95146499 -1.7004226 -0.8487919 -125.45681 0 305800 -125.45681 -125.45681 0.36667562 0.07836121 0.50627741 0.51538823 -125.45681 0 305900 -125.45681 -125.45681 0.022239976 0.10084553 0.16740007 -0.20152567 -125.45681 0 306000 -125.45681 -125.45681 -0.016369439 -0.049823129 -0.017213293 0.017928103 -125.45681 0 306100 -125.45681 -125.45681 -5.5138505e-05 -0.00018462865 -0.00016247827 0.00018169141 -125.45681 0 306200 -125.45681 -125.45681 -5.3907873e-05 -5.7952954e-05 -0.00011016873 6.3980684e-06 -125.45681 0 306300 -125.45681 -125.45681 9.026747e-09 -2.2782857e-06 -3.4143165e-06 5.7196824e-06 -125.45681 0 306400 -125.45681 -125.45681 1.3489429e-08 4.2134218e-09 1.9914377e-08 1.6340487e-08 -125.45681 0 306452 -125.45681 -125.45681 3.6502675e-09 3.8022957e-10 5.6783165e-09 4.8922563e-09 -125.45681 0 Loop time of 1.73211 on 1 procs for 865 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 = -125.455817965 -125.456811021 -125.456811021 Force two-norm initial, final = 0.453352 2.13195e-11 Force max component initial, final = 0.429094 1.40222e-11 Final line search alpha, max atom move = 1 1.40222e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 74.86 Neigh | 0.13876 | 0.13876 | 0.13876 | 0.0 | 8.01 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 6.17 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.08 Other | | 0.1882 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 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 : 306452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306452 -125.43976 -125.43976 36.084179 -17.275334 19.975409 105.55246 -125.43976 0 306500 -125.44012 -125.44012 -0.7310629 -0.82002509 -0.16516163 -1.208002 -125.44012 0 306600 -125.44013 -125.44013 0.40811228 1.2406653 0.054092985 -0.070421469 -125.44013 0 306700 -125.44013 -125.44013 -0.016739776 0.062731237 -0.10047737 -0.012473195 -125.44013 0 306800 -125.44013 -125.44013 -0.023062833 0.069622253 -0.12033978 -0.018470975 -125.44013 0 306900 -125.44013 -125.44013 -0.00066976738 -0.0015880263 -0.0018384004 0.0014171246 -125.44013 0 307000 -125.44013 -125.44013 -7.0136012e-07 -7.8483786e-07 2.0255787e-06 -3.3448212e-06 -125.44013 0 307100 -125.44013 -125.44013 -4.1509678e-08 -1.8768872e-07 -5.3319648e-08 1.1647934e-07 -125.44013 0 307165 -125.44013 -125.44013 6.6264138e-10 7.8147591e-10 -4.4573128e-09 5.663761e-09 -125.44013 0 Loop time of 1.89947 on 1 procs for 713 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 = -125.439758846 -125.440134354 -125.440134354 Force two-norm initial, final = 0.274764 1.83743e-11 Force max component initial, final = 0.26066 1.39864e-11 Final line search alpha, max atom move = 1 1.39864e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 79.78 Neigh | 0.084279 | 0.084279 | 0.084279 | 0.0 | 4.44 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 5.91 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.05 Other | | 0.1865 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 307165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307165 -125.43403 -125.43403 12.708336 -7.5002298 7.2485609 38.376676 -125.43403 0 307200 -125.43408 -125.43408 -0.11452089 0.24347273 0.47631677 -1.0633522 -125.43408 0 307300 -125.43408 -125.43408 0.17420812 -0.16270142 0.30521289 0.38011288 -125.43408 0 307400 -125.43408 -125.43408 0.021723362 0.0082883586 0.021300322 0.035581405 -125.43408 0 307500 -125.43408 -125.43408 -0.0076341285 -0.010769874 -0.0081016344 -0.0040308769 -125.43408 0 307600 -125.43408 -125.43408 5.4767183e-05 5.5233293e-05 6.0293686e-05 4.8774571e-05 -125.43408 0 307700 -125.43408 -125.43408 5.8770449e-06 2.0818053e-06 2.5908879e-06 1.2958442e-05 -125.43408 0 307800 -125.43408 -125.43408 -1.3367547e-08 2.7209315e-08 1.6994385e-08 -8.430634e-08 -125.43408 0 307900 -125.43408 -125.43408 9.5465845e-10 1.9605412e-09 -8.9015428e-09 9.804977e-09 -125.43408 0 307921 -125.43408 -125.43408 -3.3241357e-10 -4.4267788e-10 -2.4258535e-12 -5.5213697e-10 -125.43408 0 Loop time of 1.65808 on 1 procs for 756 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 = -125.434029689 -125.434080344 -125.434080344 Force two-norm initial, final = 0.10042 3.57195e-12 Force max component initial, final = 0.0947805 1.36363e-12 Final line search alpha, max atom move = 1 1.36363e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 84.48 Neigh | 0.018604 | 0.018604 | 0.018604 | 0.0 | 1.12 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 2.62 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.1941 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 307921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307921 -125.43861 -125.43861 -10.652935 3.088191 -5.6609916 -29.386004 -125.43861 0 308000 -125.43863 -125.43863 -0.61826012 -0.98838605 -1.0867776 0.2203833 -125.43863 0 308100 -125.43863 -125.43863 0.067399298 0.13164435 0.092192637 -0.021639095 -125.43863 0 308200 -125.43863 -125.43863 -0.035401259 -0.016238911 -0.042902102 -0.047062764 -125.43863 0 308300 -125.43863 -125.43863 -0.00073683974 -0.005161881 -0.019883325 0.022834687 -125.43863 0 308400 -125.43863 -125.43863 2.7081247e-05 -0.00044951608 0.00055499213 -2.4232314e-05 -125.43863 0 308414 -125.43863 -125.43863 0.00013691274 -0.00027738555 0.00015649986 0.00053162389 -125.43863 0 Loop time of 1.01019 on 1 procs for 493 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 = -125.438606586 -125.438633976 -125.438633976 Force two-norm initial, final = 0.0757897 1.535e-06 Force max component initial, final = 0.0725787 1.31303e-06 Final line search alpha, max atom move = 1 1.31303e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71355 | 0.71355 | 0.71355 | 0.0 | 70.64 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 2.10 Comm | 0.071214 | 0.071214 | 0.071214 | 0.0 | 7.05 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.07 Other | | 0.2033 | | | 20.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48674 ave 48674 max 48674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48674 Ave neighs/atom = 419.603 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 : 308414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308414 -125.45352 -125.45352 -30.068061 18.099657 -17.259442 -91.044399 -125.45352 0 308500 -125.45381 -125.45381 0.98035802 1.529275 1.2814929 0.13030611 -125.45381 0 308600 -125.45381 -125.45381 0.086168302 0.065301233 0.069372416 0.12383126 -125.45381 0 308700 -125.45381 -125.45381 0.0054869225 0.0037701025 0.010366054 0.0023246111 -125.45381 0 308800 -125.45381 -125.45381 1.0692262e-06 3.6595974e-06 -1.7617455e-06 1.3098268e-06 -125.45381 0 308900 -125.45381 -125.45381 -4.4928121e-09 -1.1967353e-08 -6.5167818e-09 5.0056984e-09 -125.45381 0 308991 -125.45381 -125.45381 -5.5473313e-12 -2.6483947e-10 -4.4245573e-10 6.906532e-10 -125.45381 0 Loop time of 2.0792 on 1 procs for 577 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 = -125.453521079 -125.453814937 -125.453814937 Force two-norm initial, final = 0.238352 6.10175e-12 Force max component initial, final = 0.224858 1.70576e-12 Final line search alpha, max atom move = 1 1.70576e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6283 | 1.6283 | 1.6283 | 0.0 | 78.31 Neigh | 0.20618 | 0.20618 | 0.20618 | 0.0 | 9.92 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 5.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.04 Other | | 0.1278 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48642 ave 48642 max 48642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48642 Ave neighs/atom = 419.328 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 : 308991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308991 -125.47869 -125.47869 -49.699411 27.656505 -26.738775 -150.01596 -125.47869 0 309000 -125.47925 -125.47925 -31.885566 -23.991997 -22.662866 -49.001835 -125.47925 0 309100 -125.47951 -125.47951 0.18547331 3.8888924 -4.5131492 1.1806767 -125.47951 0 309200 -125.47951 -125.47951 0.056823717 0.11802733 0.069109491 -0.016665674 -125.47951 0 309300 -125.47951 -125.47951 -0.0031785899 0.037713877 -0.067241762 0.019992116 -125.47951 0 309400 -125.47951 -125.47951 -0.0072599079 0.005886072 -0.023824551 -0.003841245 -125.47951 0 309500 -125.47951 -125.47951 -0.0012258601 0.00027069394 -0.0015324664 -0.0024158078 -125.47951 0 309600 -125.47951 -125.47951 -1.6548783e-05 6.4446965e-05 -4.7199744e-05 -6.689357e-05 -125.47951 0 309700 -125.47951 -125.47951 -8.9269627e-09 2.5758315e-06 -3.3054887e-06 7.0287625e-07 -125.47951 0 309800 -125.47951 -125.47951 5.5952186e-09 2.5191301e-08 1.1405087e-08 -1.9810732e-08 -125.47951 0 309882 -125.47951 -125.47951 3.1292922e-09 -3.8769871e-09 2.0141059e-09 1.1250758e-08 -125.47951 0 Loop time of 2.48414 on 1 procs for 891 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 = -125.478688028 -125.479510983 -125.479510983 Force two-norm initial, final = 0.391208 3.00981e-11 Force max component initial, final = 0.370468 2.77845e-11 Final line search alpha, max atom move = 1 2.77845e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9415 | 1.9415 | 1.9415 | 0.0 | 78.15 Neigh | 0.084854 | 0.084854 | 0.084854 | 0.0 | 3.42 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 6.67 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0099113 | 0.0099113 | 0.0099113 | 0.0 | 0.40 Other | | 0.2818 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 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 : 309882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309882 -125.51366 -125.51366 -70.508093 35.258227 -40.921574 -205.86093 -125.51366 0 309900 -125.51502 -125.51502 -3.7533584 -2.6641473 -1.6551722 -6.9407556 -125.51502 0 310000 -125.51523 -125.51523 0.097114933 -0.11748433 -0.19501721 0.60384634 -125.51523 0 310100 -125.51524 -125.51524 0.02881237 -0.042134764 -0.021527782 0.15009966 -125.51524 0 310200 -125.51524 -125.51524 0.12019906 0.22248204 -0.32717546 0.4652906 -125.51524 0 310300 -125.51524 -125.51524 0.024735326 -0.0090810576 -0.090317312 0.17360435 -125.51524 0 310400 -125.51524 -125.51524 0.032708051 0.047953001 0.043119817 0.007051334 -125.51524 0 310500 -125.51524 -125.51524 -0.0096816533 0.0055308754 -0.0026111904 -0.031964645 -125.51524 0 310519 -125.51524 -125.51524 -0.0069377248 0.0050888563 0.0017371655 -0.027639196 -125.51524 0 Loop time of 2.02436 on 1 procs for 637 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 = -125.513659591 -125.515244653 -125.515244653 Force two-norm initial, final = 0.537546 7.03065e-05 Force max component initial, final = 0.5083 6.82465e-05 Final line search alpha, max atom move = 1 6.82465e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 72.75 Neigh | 0.2495 | 0.2495 | 0.2495 | 0.0 | 12.32 Comm | 0.069995 | 0.069995 | 0.069995 | 0.0 | 3.46 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.2307 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 106 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 : 310519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310519 -125.55756 -125.55756 -86.60781 44.152156 -52.478103 -251.49748 -125.55756 0 310600 -125.55996 -125.55996 0.64874986 -4.0136952 -2.8864339 8.8463787 -125.55996 0 310700 -125.56 -125.56 0.24247275 0.26679371 0.38336701 0.077257523 -125.56 0 310800 -125.56 -125.56 -0.078233864 0.26959167 -0.26968301 -0.23461025 -125.56 0 310900 -125.56 -125.56 -0.02168163 0.026818959 -0.051927194 -0.039936656 -125.56 0 311000 -125.56 -125.56 -4.6783513e-06 0.00018950594 -0.00038536544 0.00018182444 -125.56 0 311100 -125.56 -125.56 2.6119303e-08 -1.8024586e-07 -1.4756221e-06 1.7342259e-06 -125.56 0 311191 -125.56 -125.56 -1.1131096e-09 -1.5901206e-09 -1.0067254e-09 -7.4248296e-10 -125.56 0 Loop time of 2.45323 on 1 procs for 672 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 = -125.557562748 -125.559998046 -125.559998046 Force two-norm initial, final = 0.658522 6.97892e-12 Force max component initial, final = 0.620847 3.92403e-12 Final line search alpha, max atom move = 1 3.92403e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8393 | 1.8393 | 1.8393 | 0.0 | 74.98 Neigh | 0.27503 | 0.27503 | 0.27503 | 0.0 | 11.21 Comm | 0.092758 | 0.092758 | 0.092758 | 0.0 | 3.78 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.05 Other | | 0.2448 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48770 ave 48770 max 48770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48770 Ave neighs/atom = 420.431 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 : 311191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311191 -125.60864 -125.60864 -99.615797 53.287224 -64.243836 -287.89078 -125.60864 0 311200 -125.61078 -125.61078 -21.970437 -6.9790123 -5.6039163 -53.328381 -125.61078 0 311300 -125.61182 -125.61182 -6.9294463 -2.9586616 -7.1488756 -10.680802 -125.61182 0 311400 -125.61186 -125.61186 -0.0093511494 -0.29917802 0.096769467 0.1743551 -125.61186 0 311500 -125.61186 -125.61186 0.17496044 0.17878139 -0.10301984 0.44911976 -125.61186 0 311600 -125.61186 -125.61186 0.0045266035 0.0059205165 0.044961837 -0.037302543 -125.61186 0 311700 -125.61186 -125.61186 0.024508558 0.041731825 0.0037300504 0.028063798 -125.61186 0 311800 -125.61186 -125.61186 -0.042091074 -0.063274452 -0.0039919045 -0.059006864 -125.61186 0 311900 -125.61186 -125.61186 0.013072315 0.0081927442 0.021002528 0.010021674 -125.61186 0 312000 -125.61186 -125.61186 0.0027100806 0.0031050248 0.0022705316 0.0027546853 -125.61186 0 312100 -125.61186 -125.61186 3.1638271e-07 5.0924154e-07 -6.6077145e-07 1.1006781e-06 -125.61186 0 312200 -125.61186 -125.61186 2.2417813e-08 1.7976815e-08 2.3510981e-08 2.5765643e-08 -125.61186 0 312201 -125.61186 -125.61186 -1.3740668e-08 -8.2753232e-09 -1.0946688e-08 -2.1999992e-08 -125.61186 0 Loop time of 3.23971 on 1 procs for 1010 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 = -125.608643692 -125.611861294 -125.611861294 Force two-norm initial, final = 0.756873 1.00348e-10 Force max component initial, final = 0.710494 5.42967e-11 Final line search alpha, max atom move = 1 5.42967e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4841 | 2.4841 | 2.4841 | 0.0 | 76.68 Neigh | 0.33498 | 0.33498 | 0.33498 | 0.0 | 10.34 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 4.30 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.05 Other | | 0.2793 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 Neighbor list builds = 130 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 : 312201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312201 -125.66351 -125.66351 -105.00063 63.127217 -73.930029 -304.19908 -125.66351 0 312300 -125.6671 -125.6671 -1.4179846 -2.6175551 -2.066715 0.43031637 -125.6671 0 312400 -125.66712 -125.66712 0.22902186 0.30181773 0.26470824 0.1205396 -125.66712 0 312500 -125.66712 -125.66712 -0.10743774 -0.059489678 -0.015433276 -0.24739027 -125.66712 0 312600 -125.66712 -125.66712 0.069268457 0.044366965 0.085116746 0.07832166 -125.66712 0 312700 -125.66712 -125.66712 0.0073598844 -0.013801118 0.013817693 0.022063078 -125.66712 0 312800 -125.66712 -125.66712 0.011949465 -0.032796617 -0.020663147 0.089308158 -125.66712 0 312900 -125.66712 -125.66712 0.00066756231 -0.0077136603 -0.00036557365 0.010081921 -125.66712 0 313000 -125.66712 -125.66712 -0.00012854615 0.00037440987 -3.2120205e-05 -0.00072792812 -125.66712 0 313100 -125.66712 -125.66712 5.3228206e-06 -0.00025099213 0.00025868592 8.2746776e-06 -125.66712 0 313200 -125.66712 -125.66712 2.9162491e-08 -6.7792502e-08 -8.4992199e-08 2.4027217e-07 -125.66712 0 313275 -125.66712 -125.66712 -2.5779847e-07 -2.0255379e-07 -3.6996093e-07 -2.0088068e-07 -125.66712 0 Loop time of 4.24447 on 1 procs for 1074 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 = -125.663511641 -125.667121941 -125.667121941 Force two-norm initial, final = 0.805871 1.15418e-09 Force max component initial, final = 0.750512 9.1255e-10 Final line search alpha, max atom move = 1 9.1255e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.446 | 3.446 | 3.446 | 0.0 | 81.19 Neigh | 0.47047 | 0.47047 | 0.47047 | 0.0 | 11.08 Comm | 0.088886 | 0.088886 | 0.088886 | 0.0 | 2.09 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.04 Other | | 0.237 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48818 ave 48818 max 48818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48818 Ave neighs/atom = 420.845 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 : 313275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313275 -125.71612 -125.71612 -97.986783 72.136178 -80.852015 -285.24451 -125.71612 0 313300 -125.71897 -125.71897 -20.304333 -34.919323 3.2307851 -29.224459 -125.71897 0 313400 -125.71935 -125.71935 -4.2124482 -1.2702194 -7.9918394 -3.3752859 -125.71935 0 313500 -125.71936 -125.71936 -0.17407987 -0.31563705 -0.13141731 -0.075185256 -125.71936 0 313600 -125.71936 -125.71936 -0.0085259557 0.0014507867 -0.030485714 0.0034570598 -125.71936 0 313700 -125.71936 -125.71936 -0.03095051 -0.015355253 0.017268074 -0.09476435 -125.71936 0 313800 -125.71936 -125.71936 -0.0024082427 -0.0056518675 0.0015467372 -0.0031195979 -125.71936 0 313900 -125.71936 -125.71936 0.00028052842 0.00032604276 0.00016018562 0.00035535688 -125.71936 0 314000 -125.71936 -125.71936 -3.6753383e-09 -3.1825648e-08 2.9766758e-08 -8.9671249e-09 -125.71936 0 314100 -125.71936 -125.71936 8.3798287e-10 8.8722862e-10 1.8755301e-09 -2.4881015e-10 -125.71936 0 Loop time of 2.27258 on 1 procs for 825 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 = -125.716119109 -125.719360454 -125.719360454 Force two-norm initial, final = 0.769434 6.87904e-12 Force max component initial, final = 0.703529 4.625e-12 Final line search alpha, max atom move = 1 4.625e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7588 | 1.7588 | 1.7588 | 0.0 | 77.39 Neigh | 0.2489 | 0.2489 | 0.2489 | 0.0 | 10.95 Comm | 0.080486 | 0.080486 | 0.080486 | 0.0 | 3.54 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.06 Other | | 0.1828 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48831 ave 48831 max 48831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48831 Ave neighs/atom = 420.957 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314100 -125.75733 -125.75733 -75.49161 77.255356 -84.193228 -219.53696 -125.75733 0 314200 -125.75923 -125.75923 -1.5408058 -1.3355341 -1.3489031 -1.9379802 -125.75923 0 314300 -125.75925 -125.75925 0.38395208 0.54837445 0.30685922 0.29662257 -125.75925 0 314400 -125.75925 -125.75925 0.090340089 0.081998935 0.11454497 0.074476363 -125.75925 0 314497 -125.75925 -125.75925 0.00080955305 0.0015673536 0.0071188275 -0.0062575219 -125.75925 0 Loop time of 0.995712 on 1 procs for 397 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 = -125.757326402 -125.759253653 -125.759253653 Force two-norm initial, final = 0.622785 2.79875e-05 Force max component initial, final = 0.541312 1.75516e-05 Final line search alpha, max atom move = 1 1.75516e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7211 | 0.7211 | 0.7211 | 0.0 | 72.42 Neigh | 0.12697 | 0.12697 | 0.12697 | 0.0 | 12.75 Comm | 0.041747 | 0.041747 | 0.041747 | 0.0 | 4.19 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.1053 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48904 ave 48904 max 48904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48904 Ave neighs/atom = 421.586 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 : 314497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314497 -125.77536 -125.77536 -30.806931 81.674687 -79.393345 -94.702134 -125.77536 0 314500 -125.77542 -125.77542 1.6651824 -24.053923 27.363987 1.6854828 -125.77542 0 314600 -125.77574 -125.77574 -0.36636598 -0.44098823 -0.28714518 -0.37096454 -125.77574 0 314700 -125.77574 -125.77574 0.10658849 -0.13536884 0.33596097 0.11917336 -125.77574 0 314800 -125.77574 -125.77574 0.16472508 0.1905058 0.19776935 0.1059001 -125.77574 0 314900 -125.77574 -125.77574 0.0011514351 0.0082385061 -0.010405461 0.0056212605 -125.77574 0 315000 -125.77574 -125.77574 2.5335459e-05 3.3884684e-05 1.6725675e-05 2.5396016e-05 -125.77574 0 315100 -125.77574 -125.77574 1.8141216e-06 1.424804e-06 3.2656242e-07 3.6909985e-06 -125.77574 0 315200 -125.77574 -125.77574 3.9803704e-08 7.138244e-08 -9.7297407e-08 1.4532608e-07 -125.77574 0 315271 -125.77574 -125.77574 -1.5290909e-09 -4.8481749e-09 -8.9680103e-10 1.1577033e-09 -125.77574 0 Loop time of 1.26941 on 1 procs for 774 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 = -125.775363218 -125.775744353 -125.775744353 Force two-norm initial, final = 0.369144 1.4719e-11 Force max component initial, final = 0.233458 1.19485e-11 Final line search alpha, max atom move = 1 1.19485e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 80.09 Neigh | 0.064883 | 0.064883 | 0.064883 | 0.0 | 5.11 Comm | 0.048326 | 0.048326 | 0.048326 | 0.0 | 3.81 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.09 Other | | 0.1381 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 315271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315271 -125.76011 -125.76011 32.320116 79.127577 -66.418392 84.251164 -125.76011 0 315300 -125.76037 -125.76037 -0.44550991 -0.76476676 -2.9713345 2.3995715 -125.76037 0 315400 -125.76039 -125.76039 0.011553385 0.013074289 0.045652642 -0.024066777 -125.76039 0 315500 -125.76039 -125.76039 0.038886515 0.10160652 0.050080229 -0.035027207 -125.76039 0 315600 -125.76039 -125.76039 -0.031183689 0.052734501 -0.014941405 -0.13134416 -125.76039 0 315700 -125.76039 -125.76039 0.0038004998 0.0019482081 0.004831633 0.0046216582 -125.76039 0 315800 -125.76039 -125.76039 8.6002451e-05 -7.4055286e-05 0.00046737512 -0.00013531249 -125.76039 0 315900 -125.76039 -125.76039 -2.3018015e-06 -1.2959543e-06 -2.0458355e-06 -3.5636149e-06 -125.76039 0 316000 -125.76039 -125.76039 -1.2898151e-08 1.3802942e-07 -1.7372535e-07 -2.9985218e-09 -125.76039 0 316091 -125.76039 -125.76039 8.2571821e-10 5.9243586e-10 7.9930396e-10 1.0854148e-09 -125.76039 0 Loop time of 1.71127 on 1 procs for 820 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 = -125.76010825 -125.760388431 -125.760388431 Force two-norm initial, final = 0.332102 5.19284e-12 Force max component initial, final = 0.207677 2.67549e-12 Final line search alpha, max atom move = 1 2.67549e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 82.47 Neigh | 0.097224 | 0.097224 | 0.097224 | 0.0 | 5.68 Comm | 0.047205 | 0.047205 | 0.047205 | 0.0 | 2.76 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.07 Other | | 0.1543 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 316091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316091 -125.70953 -125.70953 102.0034 67.987127 -47.060176 285.08325 -125.70953 0 316100 -125.71145 -125.71145 30.434837 -0.43816325 69.254693 22.487981 -125.71145 0 316200 -125.71236 -125.71236 -0.39349918 -0.56382811 -0.57795075 -0.038718688 -125.71236 0 316300 -125.71236 -125.71236 -0.3365283 -0.20079161 -0.46030401 -0.34848929 -125.71236 0 316400 -125.71236 -125.71236 0.07751837 0.038240045 0.15852472 0.035790348 -125.71236 0 316500 -125.71236 -125.71236 0.0025448862 0.0027607306 0.0023737283 0.0025001995 -125.71236 0 316600 -125.71236 -125.71236 4.2993282e-05 3.0224801e-05 1.7481051e-05 8.1273993e-05 -125.71236 0 316700 -125.71236 -125.71236 8.9487613e-06 1.4385063e-05 -1.3147269e-06 1.3775948e-05 -125.71236 0 316800 -125.71236 -125.71236 -9.1294236e-09 6.3296409e-07 5.8083926e-07 -1.2411916e-06 -125.71236 0 316900 -125.71236 -125.71236 7.1494859e-08 5.0673959e-08 6.8963281e-08 9.4847337e-08 -125.71236 0 316924 -125.71236 -125.71236 1.3787331e-08 3.2408627e-08 7.7304215e-09 1.2229455e-09 -125.71236 0 Loop time of 2.55877 on 1 procs for 833 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 = -125.709531457 -125.712361955 -125.712361955 Force two-norm initial, final = 0.749578 8.36261e-11 Force max component initial, final = 0.702782 7.99123e-11 Final line search alpha, max atom move = 1 7.99123e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9886 | 1.9886 | 1.9886 | 0.0 | 77.72 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 6.21 Comm | 0.08457 | 0.08457 | 0.08457 | 0.0 | 3.31 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.05 Other | | 0.3251 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316924 -125.63243 -125.63243 160.53974 50.229382 -27.518564 458.90839 -125.63243 0 317000 -125.6392 -125.6392 1.0353975 4.8416885 -17.112701 15.377205 -125.6392 0 317100 -125.63933 -125.63933 1.8518881 4.5691268 -2.7984814 3.7850188 -125.63933 0 317200 -125.63933 -125.63933 0.16900083 -0.098333732 0.51790686 0.087429355 -125.63933 0 317300 -125.63933 -125.63933 0.037901219 0.0030470636 0.086765107 0.023891486 -125.63933 0 317400 -125.63933 -125.63933 -0.0006509567 0.0029238602 -0.0092977383 0.004421008 -125.63933 0 317500 -125.63933 -125.63933 -0.00087623995 -0.00042416424 -0.0058295919 0.0036250363 -125.63933 0 317524 -125.63933 -125.63933 -0.0029416706 -0.0033966171 -0.0044305062 -0.00099788853 -125.63933 0 Loop time of 1.06303 on 1 procs for 600 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 = -125.632429036 -125.63933078 -125.63933078 Force two-norm initial, final = 1.16948 1.87522e-05 Force max component initial, final = 1.13158 1.09295e-05 Final line search alpha, max atom move = 1 1.09295e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76937 | 0.76937 | 0.76937 | 0.0 | 72.37 Neigh | 0.11991 | 0.11991 | 0.11991 | 0.0 | 11.28 Comm | 0.058996 | 0.058996 | 0.058996 | 0.0 | 5.55 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.1139 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 Neighbor list builds = 113 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 : 317524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317524 -125.54267 -125.54267 194.33999 25.44383 -10.571853 568.148 -125.54267 0 317600 -125.55255 -125.55255 -2.7987934 -10.013714 4.5673114 -2.9499772 -125.55255 0 317700 -125.55277 -125.55277 0.43204024 -1.4690292 0.0097971521 2.7553528 -125.55277 0 317800 -125.55278 -125.55278 0.16124802 0.40566686 -0.31191695 0.38999415 -125.55278 0 317900 -125.55278 -125.55278 0.052958242 0.0067360607 0.1354601 0.016678562 -125.55278 0 318000 -125.55278 -125.55278 -0.013562473 -0.018298329 -0.017035146 -0.0053539433 -125.55278 0 318100 -125.55278 -125.55278 0.019713186 0.019720232 0.017918852 0.021500475 -125.55278 0 318200 -125.55278 -125.55278 -0.00048804085 0.0010161256 -0.00010007946 -0.0023801687 -125.55278 0 318300 -125.55278 -125.55278 0.00026451611 0.0002412161 0.00036635153 0.00018598069 -125.55278 0 318325 -125.55278 -125.55278 -3.5105531e-07 -2.0645212e-06 -3.2367298e-06 4.248085e-06 -125.55278 0 Loop time of 1.86072 on 1 procs for 801 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 = -125.542666485 -125.55277912 -125.55277912 Force two-norm initial, final = 1.43867 3.18999e-08 Force max component initial, final = 1.40152 1.04783e-08 Final line search alpha, max atom move = 1 1.04783e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 72.11 Neigh | 0.22553 | 0.22553 | 0.22553 | 0.0 | 12.12 Comm | 0.071717 | 0.071717 | 0.071717 | 0.0 | 3.85 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.06 Other | | 0.2204 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318325 -125.45175 -125.45175 205.58081 3.853683 2.0464322 610.84233 -125.45175 0 318400 -125.46279 -125.46279 -9.1563306 2.0052156 7.0667659 -36.540973 -125.46279 0 318500 -125.46305 -125.46305 -1.4293375 0.84823171 -0.51946287 -4.6167815 -125.46305 0 318600 -125.46306 -125.46306 0.33620593 0.90514901 -0.5332674 0.63673617 -125.46306 0 318700 -125.46306 -125.46306 0.82373698 -1.8949447 2.4827828 1.8833728 -125.46306 0 318800 -125.46306 -125.46306 0.31665864 0.37906183 0.2450394 0.32587469 -125.46306 0 318900 -125.46306 -125.46306 0.083904542 0.010793398 0.09736558 0.14355465 -125.46306 0 319000 -125.46306 -125.46306 -0.14435829 -0.083673502 -0.16728163 -0.18211974 -125.46306 0 319100 -125.46306 -125.46306 -0.01901968 -0.018110249 -0.015275883 -0.023672907 -125.46306 0 319200 -125.46306 -125.46306 0.00090178712 0.00096504098 -0.0014783973 0.0032187177 -125.46306 0 319300 -125.46306 -125.46306 0.028885481 0.065413193 0.027644004 -0.0064007543 -125.46306 0 319400 -125.46306 -125.46306 1.3807077e-05 -0.0011114748 0.00012969334 0.0010232027 -125.46306 0 319500 -125.46306 -125.46306 9.2553126e-06 3.1294175e-05 0.0001185658 -0.00012209404 -125.46306 0 319597 -125.46306 -125.46306 -7.2379594e-09 -1.0914984e-07 9.0791532e-08 -3.355571e-09 -125.46306 0 Loop time of 2.45862 on 1 procs for 1272 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 = -125.451748165 -125.463062838 -125.463062838 Force two-norm initial, final = 1.54476 6.22008e-10 Force max component initial, final = 1.50759 2.69566e-10 Final line search alpha, max atom move = 1 2.69566e-10 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8579 | 1.8579 | 1.8579 | 0.0 | 75.57 Neigh | 0.20284 | 0.20284 | 0.20284 | 0.0 | 8.25 Comm | 0.085262 | 0.085262 | 0.085262 | 0.0 | 3.47 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0038347 | 0.0038347 | 0.0038347 | 0.0 | 0.16 Other | | 0.3085 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 179 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319597 -125.36645 -125.36645 198.51491 -11.905496 6.5352483 600.91498 -125.36645 0 319600 -125.36737 -125.36737 160.545 89.783389 71.184733 320.66688 -125.36737 0 319700 -125.37705 -125.37705 1.0734566 15.87523 -5.9224121 -6.7324484 -125.37705 0 319800 -125.37718 -125.37718 -1.5681207 5.3749424 -5.4442456 -4.6350588 -125.37718 0 319900 -125.37719 -125.37719 0.063596293 -0.060205775 0.034159967 0.21683469 -125.37719 0 320000 -125.37719 -125.37719 -0.03597793 -0.045693803 -0.16991788 0.1076779 -125.37719 0 320100 -125.37719 -125.37719 0.00084394517 0.001325258 0.00032139484 0.0008851827 -125.37719 0 320200 -125.37719 -125.37719 9.4296185e-06 1.7944439e-05 -2.2660084e-05 3.30045e-05 -125.37719 0 320300 -125.37719 -125.37719 -3.0973962e-07 -1.4818025e-06 6.3574953e-08 4.8900867e-07 -125.37719 0 320400 -125.37719 -125.37719 1.0345261e-09 1.7877105e-09 -1.0642994e-09 2.3801671e-09 -125.37719 0 320417 -125.37719 -125.37719 1.1391097e-10 -3.9375162e-10 -3.5000794e-11 7.7048532e-10 -125.37719 0 Loop time of 1.71114 on 1 procs for 820 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 = -125.366446861 -125.37719296 -125.37719296 Force two-norm initial, final = 1.51972 2.53319e-12 Force max component initial, final = 1.48389 1.90253e-12 Final line search alpha, max atom move = 1 1.90253e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 76.27 Neigh | 0.18224 | 0.18224 | 0.18224 | 0.0 | 10.65 Comm | 0.058484 | 0.058484 | 0.058484 | 0.0 | 3.42 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.07 Other | | 0.1639 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320417 -125.28992 -125.28992 181.50217 -22.388079 9.24624 557.64833 -125.28992 0 320500 -125.29903 -125.29903 2.858168 -1.1900937 9.8185853 -0.053987713 -125.29903 0 320600 -125.29916 -125.29916 0.070583223 0.76227961 -0.70715845 0.15662851 -125.29916 0 320700 -125.29916 -125.29916 1.8543847 3.7243892 -1.1412339 2.9799988 -125.29916 0 320800 -125.29917 -125.29917 0.017121374 0.081225343 -0.0096071582 -0.020254061 -125.29917 0 320900 -125.29917 -125.29917 -0.019849372 -0.019077191 -0.027491882 -0.012979043 -125.29917 0 321000 -125.29917 -125.29917 -0.006994923 -0.021037293 -0.0059778622 0.006030386 -125.29917 0 321100 -125.29917 -125.29917 -0.012454743 -0.015507743 -0.0084294639 -0.013427022 -125.29917 0 321200 -125.29917 -125.29917 -7.8547654e-05 -0.0022006049 -0.0012714162 0.0032363781 -125.29917 0 321300 -125.29917 -125.29917 -1.4485596e-06 -1.4351511e-06 -1.1458401e-06 -1.7646876e-06 -125.29917 0 321400 -125.29917 -125.29917 1.9593367e-10 1.6529682e-09 -5.5374431e-10 -5.1142291e-10 -125.29917 0 321436 -125.29917 -125.29917 7.9739464e-10 1.3532789e-09 6.1550228e-10 4.2340276e-10 -125.29917 0 Loop time of 2.58031 on 1 procs for 1019 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 = -125.289920116 -125.299165638 -125.299165638 Force two-norm initial, final = 1.41103 4.48408e-12 Force max component initial, final = 1.3778 3.34567e-12 Final line search alpha, max atom move = 1 3.34567e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 72.78 Neigh | 0.33645 | 0.33645 | 0.33645 | 0.0 | 13.04 Comm | 0.088359 | 0.088359 | 0.088359 | 0.0 | 3.42 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.05 Other | | 0.276 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321436 -125.22368 -125.22368 161.51878 -24.093149 11.160267 497.48922 -125.22368 0 321500 -125.23063 -125.23063 -3.4266263 46.056721 -14.882723 -41.453877 -125.23063 0 321600 -125.23095 -125.23095 -1.3635149 -1.476307 -1.6105913 -1.0036465 -125.23095 0 321700 -125.23096 -125.23096 1.4875537 1.4838679 1.4534396 1.5253536 -125.23096 0 321800 -125.23096 -125.23096 -0.008741079 0.0068442646 -0.0037569076 -0.029310594 -125.23096 0 321900 -125.23096 -125.23096 -0.039539958 0.029364875 -0.034174401 -0.11381035 -125.23096 0 322000 -125.23096 -125.23096 0.0037051567 0.014295082 0.022961578 -0.02614119 -125.23096 0 322100 -125.23096 -125.23096 0.012030732 -0.00079932607 0.0091787478 0.027712774 -125.23096 0 322200 -125.23096 -125.23096 0.0018023805 0.0084609119 -0.0018282149 -0.0012255556 -125.23096 0 322300 -125.23096 -125.23096 7.4724137e-06 1.0222765e-05 5.8368221e-06 6.357654e-06 -125.23096 0 322400 -125.23096 -125.23096 1.632438e-07 1.4413141e-07 3.911757e-08 3.0648241e-07 -125.23096 0 322472 -125.23096 -125.23096 -1.2614295e-08 -1.0036325e-08 -1.4056196e-08 -1.3750363e-08 -125.23096 0 Loop time of 2.33289 on 1 procs for 1036 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 = -125.223683755 -125.230962341 -125.230962341 Force two-norm initial, final = 1.25908 5.96006e-11 Force max component initial, final = 1.22982 3.47624e-11 Final line search alpha, max atom move = 1 3.47624e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8265 | 1.8265 | 1.8265 | 0.0 | 78.29 Neigh | 0.19488 | 0.19488 | 0.19488 | 0.0 | 8.35 Comm | 0.088916 | 0.088916 | 0.088916 | 0.0 | 3.81 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.06 Other | | 0.2208 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322472 -125.16778 -125.16778 134.81434 -30.25145 10.604498 424.08996 -125.16778 0 322500 -125.1726 -125.1726 -46.860725 -36.634564 -99.239302 -4.7083097 -125.1726 0 322600 -125.17312 -125.17312 16.157609 24.986423 9.4055021 14.080903 -125.17312 0 322700 -125.17313 -125.17313 0.2658045 1.0496959 0.11983024 -0.37211266 -125.17313 0 322800 -125.17313 -125.17313 -0.25325161 0.14963737 -0.37511712 -0.5342751 -125.17313 0 322900 -125.17313 -125.17313 -0.36571654 -0.05587352 -0.47394244 -0.56733365 -125.17313 0 323000 -125.17313 -125.17313 0.0054852032 0.0092422959 0.0062389273 0.00097438641 -125.17313 0 323100 -125.17313 -125.17313 0.012826331 0.015908781 0.0087031107 0.013867103 -125.17313 0 323200 -125.17313 -125.17313 2.8151836e-07 2.16413e-05 -2.0956939e-05 1.6019321e-07 -125.17313 0 323296 -125.17313 -125.17313 -4.5174184e-09 -1.0327773e-08 2.8753292e-09 -6.0998117e-09 -125.17313 0 Loop time of 2.51644 on 1 procs for 824 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 = -125.167775794 -125.173133764 -125.173133764 Force two-norm initial, final = 1.07497 3.62779e-11 Force max component initial, final = 1.04887 2.5555e-11 Final line search alpha, max atom move = 1 2.5555e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8723 | 1.8723 | 1.8723 | 0.0 | 74.40 Neigh | 0.27506 | 0.27506 | 0.27506 | 0.0 | 10.93 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 4.05 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.05 Other | | 0.2658 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323296 -125.12188 -125.12188 109.281 -29.354031 7.6211463 349.57587 -125.12188 0 323300 -125.12249 -125.12249 -205.68831 -325.9486 -344.52084 53.4045 -125.12249 0 323400 -125.12554 -125.12554 -5.6056651 0.88866872 -10.934378 -6.7712858 -125.12554 0 323500 -125.12558 -125.12558 0.086805981 0.10943375 0.033286823 0.11769737 -125.12558 0 323600 -125.12558 -125.12558 -0.092163352 -0.30981474 -0.11452277 0.14784745 -125.12558 0 323700 -125.12558 -125.12558 0.00064020708 -0.0011844892 0.001623705 0.0014814055 -125.12558 0 323800 -125.12558 -125.12558 3.5166036e-05 -0.00011958593 -3.6123411e-06 0.00022869637 -125.12558 0 323809 -125.12558 -125.12558 -8.9922244e-05 -4.6368257e-05 -9.2290209e-05 -0.00013110827 -125.12558 0 Loop time of 1.68328 on 1 procs for 513 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 = -125.121877702 -125.125577883 -125.125577883 Force two-norm initial, final = 0.886948 4.57213e-07 Force max component initial, final = 0.864943 3.24395e-07 Final line search alpha, max atom move = 1 3.24395e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 68.22 Neigh | 0.28806 | 0.28806 | 0.28806 | 0.0 | 17.11 Comm | 0.073917 | 0.073917 | 0.073917 | 0.0 | 4.39 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1718 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323809 -125.08569 -125.08569 85.986101 -25.338605 6.9342533 276.36266 -125.08569 0 323900 -125.088 -125.088 0.12708523 -0.006303341 0.031783375 0.35577566 -125.088 0 324000 -125.08803 -125.08803 0.62940966 1.226796 0.013354862 0.64807807 -125.08803 0 324100 -125.08803 -125.08803 0.0088642827 0.011184823 0.0076669053 0.0077411195 -125.08803 0 324200 -125.08803 -125.08803 -7.2310924e-07 -2.2470242e-05 -2.0047484e-05 4.0348399e-05 -125.08803 0 324300 -125.08803 -125.08803 -5.5736628e-11 1.3823465e-09 1.5669544e-09 -3.1165108e-09 -125.08803 0 324323 -125.08803 -125.08803 -9.3280287e-09 -8.9745467e-10 -5.4987478e-09 -2.1587884e-08 -125.08803 0 Loop time of 1.34325 on 1 procs for 514 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 = -125.085690184 -125.0880314 -125.0880314 Force two-norm initial, final = 0.701743 5.61701e-11 Force max component initial, final = 0.684034 5.34329e-11 Final line search alpha, max atom move = 1 5.34329e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97226 | 0.97226 | 0.97226 | 0.0 | 72.38 Neigh | 0.13346 | 0.13346 | 0.13346 | 0.0 | 9.94 Comm | 0.078643 | 0.078643 | 0.078643 | 0.0 | 5.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.158 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 100 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 : 324323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324323 -125.05881 -125.05881 64.460726 -19.079316 6.181592 206.2799 -125.05881 0 324400 -125.06011 -125.06011 -2.8512102 -0.10016814 -4.1311711 -4.3222915 -125.06011 0 324500 -125.06013 -125.06013 -0.083578675 -0.14168129 0.011909705 -0.12096444 -125.06013 0 324600 -125.06013 -125.06013 0.014446557 0.025068484 0.0090969265 0.0091742591 -125.06013 0 324700 -125.06013 -125.06013 0.00044878411 -0.0067959094 -0.0095086199 0.017650882 -125.06013 0 324800 -125.06013 -125.06013 0.00012628135 0.00025151946 0.00015879022 -3.1465626e-05 -125.06013 0 324900 -125.06013 -125.06013 1.2185869e-07 4.5866396e-07 1.2840518e-06 -1.3771397e-06 -125.06013 0 325000 -125.06013 -125.06013 -4.0322572e-09 -1.6137163e-08 -2.8660822e-08 3.2701213e-08 -125.06013 0 325100 -125.06013 -125.06013 -6.1558646e-09 6.4990436e-10 -1.6803005e-08 -2.3144927e-09 -125.06013 0 325147 -125.06013 -125.06013 -2.1754078e-11 6.3043742e-10 -5.2470863e-10 -1.7099102e-10 -125.06013 0 Loop time of 2.32815 on 1 procs for 824 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 = -125.058810558 -125.060125591 -125.060125591 Force two-norm initial, final = 0.523812 2.52613e-12 Force max component initial, final = 0.510715 1.56123e-12 Final line search alpha, max atom move = 1 1.56123e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7468 | 1.7468 | 1.7468 | 0.0 | 75.03 Neigh | 0.203 | 0.203 | 0.203 | 0.0 | 8.72 Comm | 0.096278 | 0.096278 | 0.096278 | 0.0 | 4.14 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0036323 | 0.0036323 | 0.0036323 | 0.0 | 0.16 Other | | 0.2782 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 325147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325147 -125.04091 -125.04091 42.266378 -14.05678 3.6232542 137.23266 -125.04091 0 325200 -125.04146 -125.04146 -4.6981825 -7.9996092 0.1402219 -6.2351601 -125.04146 0 325300 -125.04149 -125.04149 -0.43925531 0.28819534 -3.1187899 1.5128286 -125.04149 0 325400 -125.04149 -125.04149 -0.18699293 0.24093867 -0.55697989 -0.24493756 -125.04149 0 325500 -125.04149 -125.04149 -0.01467331 0.093421089 0.13566571 -0.27310672 -125.04149 0 325600 -125.04149 -125.04149 0.0018860276 0.0011872099 -0.0017972735 0.0062681465 -125.04149 0 325603 -125.04149 -125.04149 -0.00051359768 -0.0040043994 -0.0032503055 0.0057139119 -125.04149 0 Loop time of 1.56549 on 1 procs for 456 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 = -125.040905413 -125.041494887 -125.041494887 Force two-norm initial, final = 0.348739 4.13836e-05 Force max component initial, final = 0.339839 1.41498e-05 Final line search alpha, max atom move = 1 1.41498e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 75.08 Neigh | 0.19227 | 0.19227 | 0.19227 | 0.0 | 12.28 Comm | 0.044724 | 0.044724 | 0.044724 | 0.0 | 2.86 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.05 Other | | 0.1523 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 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 : 325603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325603 -125.03173 -125.03173 22.595593 -4.4869058 1.5213711 70.752314 -125.03173 0 325700 -125.03188 -125.03188 -0.17160281 -0.88067756 0.70752413 -0.34165499 -125.03188 0 325800 -125.03188 -125.03188 0.078488742 -0.13669375 0.36390216 0.0082578161 -125.03188 0 325900 -125.03188 -125.03188 0.1268788 0.15686119 0.0029874739 0.22078774 -125.03188 0 326000 -125.03188 -125.03188 0.0053997544 0.00448893 0.10452104 -0.092810711 -125.03188 0 326100 -125.03188 -125.03188 -0.00074141442 0.00052538584 -0.0035953967 0.00084576759 -125.03188 0 326200 -125.03188 -125.03188 -2.1123617e-05 -3.0706655e-05 -2.7421272e-05 -5.2429227e-06 -125.03188 0 326300 -125.03188 -125.03188 -4.4985013e-09 -1.2970216e-08 -9.7555648e-09 9.2302773e-09 -125.03188 0 326400 -125.03188 -125.03188 -1.164954e-09 3.0117678e-09 3.9798435e-09 -1.0486473e-08 -125.03188 0 326464 -125.03188 -125.03188 -6.7287126e-11 -1.0522897e-09 7.3369421e-11 7.7705894e-10 -125.03188 0 Loop time of 2.03518 on 1 procs for 861 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 = -125.031726297 -125.031884275 -125.031884275 Force two-norm initial, final = 0.179181 4.6654e-12 Force max component initial, final = 0.175234 2.60645e-12 Final line search alpha, max atom move = 1 2.60645e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7052 | 1.7052 | 1.7052 | 0.0 | 83.79 Neigh | 0.051276 | 0.051276 | 0.051276 | 0.0 | 2.52 Comm | 0.050843 | 0.050843 | 0.050843 | 0.0 | 2.50 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.013266 | 0.013266 | 0.013266 | 0.0 | 0.65 Other | | 0.2143 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 326464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326464 -125.03125 -125.03125 2.3277807 0.93005325 0.56361814 5.4896707 -125.03125 0 326500 -125.03125 -125.03125 0.05722125 -0.051976277 -0.09541539 0.31905542 -125.03125 0 326600 -125.03125 -125.03125 0.00085397619 -0.031131794 0.023783838 0.009909884 -125.03125 0 326700 -125.03125 -125.03125 -0.0032222895 0.0022453617 -0.013508665 0.0015964346 -125.03125 0 326800 -125.03125 -125.03125 0.0034341739 0.0078639227 -0.0018466524 0.0042852515 -125.03125 0 326900 -125.03125 -125.03125 4.0437487e-05 8.2994606e-05 6.0744816e-06 3.2243373e-05 -125.03125 0 327000 -125.03125 -125.03125 -1.9386657e-08 5.8964138e-07 8.3568905e-07 -1.4834904e-06 -125.03125 0 327100 -125.03125 -125.03125 -1.3198446e-09 -5.3106733e-09 3.8974302e-09 -2.5462905e-09 -125.03125 0 327110 -125.03125 -125.03125 1.1648484e-09 -1.2083368e-09 3.175122e-09 1.52776e-09 -125.03125 0 Loop time of 0.985674 on 1 procs for 646 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 = -125.031253802 -125.031254712 -125.031254712 Force two-norm initial, final = 0.0141038 1.33534e-11 Force max component initial, final = 0.0135975 7.8646e-12 Final line search alpha, max atom move = 1 7.8646e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83148 | 0.83148 | 0.83148 | 0.0 | 84.36 Neigh | 0.0070326 | 0.0070326 | 0.0070326 | 0.0 | 0.71 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 3.88 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.10 Other | | 0.1078 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 327110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327110 -125.0394 -125.0394 -18.153721 5.0146547 -1.0440225 -58.431795 -125.0394 0 327200 -125.03951 -125.03951 0.9904231 3.9914019 2.7587116 -3.7788442 -125.03951 0 327300 -125.03951 -125.03951 0.010405436 0.019895936 0.016105107 -0.0047847348 -125.03951 0 327400 -125.03951 -125.03951 0.041177453 0.0028103407 0.021069623 0.099652394 -125.03951 0 327500 -125.03951 -125.03951 0.0006985914 -0.0049854434 0.0017892542 0.0052919634 -125.03951 0 327600 -125.03951 -125.03951 6.4139933e-06 2.6241895e-06 9.8703111e-06 6.7474793e-06 -125.03951 0 327700 -125.03951 -125.03951 5.9695627e-08 1.0763303e-07 1.1403329e-07 -4.2579439e-08 -125.03951 0 327761 -125.03951 -125.03951 6.6757343e-10 8.9450284e-10 3.8282516e-10 7.2539229e-10 -125.03951 0 Loop time of 1.16168 on 1 procs for 651 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 = -125.039399981 -125.039512372 -125.039512372 Force two-norm initial, final = 0.148234 3.69855e-12 Force max component initial, final = 0.144732 2.21548e-12 Final line search alpha, max atom move = 1 2.21548e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92887 | 0.92887 | 0.92887 | 0.0 | 79.96 Neigh | 0.073344 | 0.073344 | 0.073344 | 0.0 | 6.31 Comm | 0.043968 | 0.043968 | 0.043968 | 0.0 | 3.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.09 Other | | 0.1143 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 327761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327761 -125.05627 -125.05627 -35.376872 13.340015 -0.45423535 -119.0164 -125.05627 0 327800 -125.05671 -125.05671 13.685472 1.4575473 25.431648 14.167222 -125.05671 0 327900 -125.05674 -125.05674 -0.15134076 0.31213695 0.35824859 -1.1244078 -125.05674 0 328000 -125.05675 -125.05675 -0.0038648691 -0.0065560946 -0.00054508138 -0.0044934312 -125.05675 0 328100 -125.05675 -125.05675 -0.0028011874 -0.011755429 0.00048035299 0.002871514 -125.05675 0 328200 -125.05675 -125.05675 -5.8151528e-07 -5.5921573e-06 2.0334431e-06 1.8141683e-06 -125.05675 0 328300 -125.05675 -125.05675 -4.7445105e-09 -3.8849639e-10 -4.8655744e-09 -8.9794609e-09 -125.05675 0 328400 -125.05675 -125.05675 -4.3892292e-09 -7.2209466e-09 -1.2316131e-08 6.3693901e-09 -125.05675 0 328482 -125.05675 -125.05675 1.5618646e-09 9.5283418e-10 1.7133431e-09 2.0194164e-09 -125.05675 0 Loop time of 1.96602 on 1 procs for 721 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 = -125.056266399 -125.056746693 -125.056746693 Force two-norm initial, final = 0.30273 7.33752e-12 Force max component initial, final = 0.294778 5.00167e-12 Final line search alpha, max atom move = 1 5.00167e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 82.63 Neigh | 0.073408 | 0.073408 | 0.073408 | 0.0 | 3.73 Comm | 0.06434 | 0.06434 | 0.06434 | 0.0 | 3.27 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.2024 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 328482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328482 -125.08209 -125.08209 -57.313661 14.707054 -5.7173068 -180.93073 -125.08209 0 328500 -125.08305 -125.08305 -2.2590122 -4.76899 -7.5359548 5.5279083 -125.08305 0 328600 -125.08321 -125.08321 -17.028461 -7.3556794 -20.405025 -23.32468 -125.08321 0 328700 -125.08321 -125.08321 -0.091868895 -0.36301518 -0.23464349 0.32205198 -125.08321 0 328800 -125.08321 -125.08321 0.10203411 -0.13051838 0.60369507 -0.16707435 -125.08321 0 328900 -125.08321 -125.08321 0.0080712248 -0.014071239 0.0098158728 0.02846904 -125.08321 0 329000 -125.08321 -125.08321 -0.0047575538 -0.0056109966 -0.010996593 0.0023349284 -125.08321 0 329100 -125.08321 -125.08321 3.4626633e-06 1.9565315e-05 -6.5026276e-07 -8.5270622e-06 -125.08321 0 329200 -125.08321 -125.08321 -2.1357768e-08 1.532663e-06 1.8275484e-06 -3.4242847e-06 -125.08321 0 329300 -125.08321 -125.08321 -1.1457377e-09 -3.9109317e-09 -3.2895696e-09 3.7632882e-09 -125.08321 0 329388 -125.08321 -125.08321 1.6725218e-11 5.3196325e-10 -5.9665138e-10 1.1486378e-10 -125.08321 0 Loop time of 2.5433 on 1 procs for 906 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 = -125.082091146 -125.083214216 -125.083214216 Force two-norm initial, final = 0.459004 2.92949e-12 Force max component initial, final = 0.448068 1.47731e-12 Final line search alpha, max atom move = 1 1.47731e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1493 | 2.1493 | 2.1493 | 0.0 | 84.51 Neigh | 0.12453 | 0.12453 | 0.12453 | 0.0 | 4.90 Comm | 0.054047 | 0.054047 | 0.054047 | 0.0 | 2.13 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.05 Other | | 0.214 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 329388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329388 -125.1172 -125.1172 -75.419868 19.949338 -6.1414064 -240.06753 -125.1172 0 329400 -125.11883 -125.11883 -11.408152 -13.836469 -16.971619 -3.4163687 -125.11883 0 329500 -125.11921 -125.11921 -0.15775004 -1.9115071 -2.7261785 4.1644355 -125.11921 0 329600 -125.11922 -125.11922 0.019725316 0.034081401 0.012727772 0.012366775 -125.11922 0 329700 -125.11922 -125.11922 0.017749592 0.057746891 -0.097387389 0.092889274 -125.11922 0 329800 -125.11922 -125.11922 0.012584067 -0.0063406289 0.026105288 0.017987542 -125.11922 0 329900 -125.11922 -125.11922 0.0015265714 0.00087127405 -0.0018956215 0.0056040617 -125.11922 0 330000 -125.11922 -125.11922 -1.4436258e-05 0.00023264408 -0.00050249758 0.00022654473 -125.11922 0 330078 -125.11922 -125.11922 1.0607469e-06 1.3058796e-06 2.3658166e-06 -4.8945548e-07 -125.11922 0 Loop time of 2.04204 on 1 procs for 690 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 = -125.117197178 -125.119216251 -125.119216251 Force two-norm initial, final = 0.609016 1.84862e-08 Force max component initial, final = 0.594394 5.85618e-09 Final line search alpha, max atom move = 1 5.85618e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 72.80 Neigh | 0.29209 | 0.29209 | 0.29209 | 0.0 | 14.30 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 5.16 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.04 Other | | 0.1571 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330078 -125.16193 -125.16193 -95.023709 22.038741 -8.7001404 -298.40973 -125.16193 0 330100 -125.16466 -125.16466 -3.0327133 -6.6486213 4.2083324 -6.6578509 -125.16466 0 330200 -125.1651 -125.1651 0.99451692 -0.5309467 1.2438575 2.27064 -125.1651 0 330300 -125.16512 -125.16512 0.090483119 -0.21146202 0.54444326 -0.061531887 -125.16512 0 330400 -125.16512 -125.16512 0.19698824 -0.13547555 0.10419339 0.62224688 -125.16512 0 330500 -125.16512 -125.16512 0.0091239478 -0.0086174114 0.045544114 -0.0095548595 -125.16512 0 330600 -125.16512 -125.16512 -0.012001304 -0.020565654 -0.017598647 0.0021603889 -125.16512 0 330700 -125.16512 -125.16512 0.00086307508 0.00089088852 0.00069535035 0.0010029864 -125.16512 0 330800 -125.16512 -125.16512 0.00018926109 0.00020465268 0.00022194055 0.00014119004 -125.16512 0 330900 -125.16512 -125.16512 -1.2692397e-08 4.4154972e-08 -6.6264791e-08 -1.5967372e-08 -125.16512 0 331000 -125.16512 -125.16512 -4.6580784e-09 -8.8415073e-09 9.9592576e-09 -1.5091985e-08 -125.16512 0 331052 -125.16512 -125.16512 -6.716845e-10 -2.9364857e-10 -4.2473662e-09 2.5259613e-09 -125.16512 0 Loop time of 2.82806 on 1 procs for 974 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 = -125.161933698 -125.165116197 -125.165116197 Force two-norm initial, final = 0.756527 1.4465e-11 Force max component initial, final = 0.738642 1.05101e-11 Final line search alpha, max atom move = 1 1.05101e-11 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2338 | 2.2338 | 2.2338 | 0.0 | 78.99 Neigh | 0.23915 | 0.23915 | 0.23915 | 0.0 | 8.46 Comm | 0.083726 | 0.083726 | 0.083726 | 0.0 | 2.96 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.05 Other | | 0.2698 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 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 : 331052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331052 -125.21671 -125.21671 -111.49946 25.029569 -7.9517483 -351.5762 -125.21671 0 331100 -125.22109 -125.22109 -24.486644 -35.970055 -1.5170953 -35.97278 -125.22109 0 331200 -125.22125 -125.22125 -0.52938914 0.61706109 1.7947851 -4.0000136 -125.22125 0 331300 -125.22126 -125.22126 0.015147874 -0.14946871 -0.14575566 0.34066799 -125.22126 0 331400 -125.22126 -125.22126 0.20831726 0.18269138 0.21781557 0.22444485 -125.22126 0 331500 -125.22126 -125.22126 -0.026476385 -0.043522545 -0.013229572 -0.022677037 -125.22126 0 331600 -125.22126 -125.22126 -0.00013212709 -0.0024623567 0.00045178246 0.0016141929 -125.22126 0 331700 -125.22126 -125.22126 1.5490147e-07 -0.00018095522 8.9386512e-05 9.2033413e-05 -125.22126 0 331800 -125.22126 -125.22126 -2.6568557e-07 3.204142e-06 -3.545318e-06 -4.5588076e-07 -125.22126 0 331900 -125.22126 -125.22126 5.8338909e-09 5.9749375e-09 5.8596572e-09 5.6670781e-09 -125.22126 0 331982 -125.22126 -125.22126 8.3626514e-10 1.467029e-09 6.6372037e-10 3.7804608e-10 -125.22126 0 Loop time of 2.64256 on 1 procs for 930 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 = -125.216706253 -125.221260862 -125.221260862 Force two-norm initial, final = 0.891228 5.19545e-12 Force max component initial, final = 0.869943 3.62837e-12 Final line search alpha, max atom move = 1 3.62837e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8911 | 1.8911 | 1.8911 | 0.0 | 71.56 Neigh | 0.36397 | 0.36397 | 0.36397 | 0.0 | 13.77 Comm | 0.08905 | 0.08905 | 0.08905 | 0.0 | 3.37 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.05 Other | | 0.2968 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331982 -125.28162 -125.28162 -131.70786 20.604311 -10.261141 -405.46675 -125.28162 0 332000 -125.28683 -125.28683 -1.0668601 12.036849 -10.55454 -4.6828893 -125.28683 0 332100 -125.28775 -125.28775 -2.8696399 -1.5051568 -3.9959238 -3.107839 -125.28775 0 332200 -125.28777 -125.28777 -0.40322466 0.46128018 -0.68849 -0.98246416 -125.28777 0 332300 -125.28777 -125.28777 -0.54696709 -1.4131401 -0.21187823 -0.015882968 -125.28777 0 332400 -125.28777 -125.28777 0.1201232 0.14350986 0.10540415 0.1114556 -125.28777 0 332500 -125.28777 -125.28777 -0.0079247521 -0.016492201 -0.020935769 0.013653713 -125.28777 0 332600 -125.28777 -125.28777 0.0068965348 0.05361755 0.026645774 -0.059573719 -125.28777 0 332700 -125.28777 -125.28777 -0.018993271 -0.024454748 -0.021108186 -0.011416878 -125.28777 0 332800 -125.28777 -125.28777 2.3230257e-05 -0.00084611349 0.0015134429 -0.00059763866 -125.28777 0 332852 -125.28777 -125.28777 2.8390062e-06 4.7515675e-06 -6.5747564e-05 6.9513015e-05 -125.28777 0 Loop time of 2.02274 on 1 procs for 870 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 = -125.281620233 -125.287771155 -125.287771155 Force two-norm initial, final = 1.02647 3.19491e-07 Force max component initial, final = 1.00288 1.71936e-07 Final line search alpha, max atom move = 1 1.71936e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.572 | 1.572 | 1.572 | 0.0 | 77.72 Neigh | 0.17466 | 0.17466 | 0.17466 | 0.0 | 8.63 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 5.57 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.06 Other | | 0.162 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332852 -125.3564 -125.3564 -149.03142 17.318525 -9.1267556 -455.28604 -125.3564 0 332900 -125.36368 -125.36368 0.78115541 -3.9517416 1.0913847 5.2038232 -125.36368 0 333000 -125.36417 -125.36417 -0.57629488 -5.680238 -7.0493176 11.000671 -125.36417 0 333100 -125.36422 -125.36422 0.054148246 0.31468572 -0.20360411 0.051363129 -125.36422 0 333200 -125.36422 -125.36422 -0.064276349 -0.034750081 -0.11780441 -0.040274555 -125.36422 0 333300 -125.36422 -125.36422 0.11939343 0.14039335 0.10298938 0.11479756 -125.36422 0 333400 -125.36422 -125.36422 -0.04291682 0.0056068694 -0.053475938 -0.080881391 -125.36422 0 333500 -125.36422 -125.36422 -0.0061636861 0.0090493564 -0.047174481 0.019634066 -125.36422 0 333600 -125.36422 -125.36422 0.037509229 0.052582823 -0.026289773 0.086234637 -125.36422 0 333700 -125.36422 -125.36422 0.004766036 0.0026682522 0.0063189452 0.0053109105 -125.36422 0 333719 -125.36422 -125.36422 -6.5686108e-05 -0.00012259485 -0.00018566767 0.0001112042 -125.36422 0 Loop time of 2.58574 on 1 procs for 867 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 = -125.356401516 -125.364216713 -125.364216713 Force two-norm initial, final = 1.15133 1.06733e-06 Force max component initial, final = 1.12558 4.58803e-07 Final line search alpha, max atom move = 1 4.58803e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8554 | 1.8554 | 1.8554 | 0.0 | 71.75 Neigh | 0.33991 | 0.33991 | 0.33991 | 0.0 | 13.15 Comm | 0.13555 | 0.13555 | 0.13555 | 0.0 | 5.24 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.05 Other | | 0.2535 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 190 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333719 -125.43981 -125.43981 -158.94996 10.932528 -5.6512065 -482.1312 -125.43981 0 333800 -125.4488 -125.4488 -1.3821115 -1.2864569 -0.5874761 -2.2724015 -125.4488 0 333900 -125.4489 -125.4489 -4.2926097 -3.9684849 -3.1792712 -5.7300731 -125.4489 0 334000 -125.44891 -125.44891 0.29176633 0.31139599 0.42174413 0.14215886 -125.44891 0 334100 -125.44891 -125.44891 -0.00026707749 0.0039461129 0.0064540629 -0.011201408 -125.44891 0 334200 -125.44891 -125.44891 -0.00047533366 -0.00090369091 -0.00017046454 -0.00035184552 -125.44891 0 334300 -125.44891 -125.44891 -6.5269517e-07 -2.817993e-06 1.8951988e-05 -1.809208e-05 -125.44891 0 334400 -125.44891 -125.44891 -7.8307708e-09 -2.7310762e-07 -2.2500603e-08 2.7211591e-07 -125.44891 0 334500 -125.44891 -125.44891 -5.8585024e-09 -5.0538321e-09 -4.1222982e-09 -8.3993769e-09 -125.44891 0 334528 -125.44891 -125.44891 -1.4372802e-09 -1.2751772e-09 -1.452089e-09 -1.5845744e-09 -125.44891 0 Loop time of 1.29527 on 1 procs for 809 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 = -125.439808653 -125.448912049 -125.448912049 Force two-norm initial, final = 1.21924 9.67876e-12 Force max component initial, final = 1.19132 3.91558e-12 Final line search alpha, max atom move = 1 3.91558e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98371 | 0.98371 | 0.98371 | 0.0 | 75.95 Neigh | 0.12876 | 0.12876 | 0.12876 | 0.0 | 9.94 Comm | 0.057571 | 0.057571 | 0.057571 | 0.0 | 4.44 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.09 Other | | 0.1239 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 334528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334528 -125.52845 -125.52845 -165.5936 0.21792094 -3.4137871 -493.58495 -125.52845 0 334600 -125.5379 -125.5379 -3.3453382 -3.9027185 -5.4714336 -0.66186262 -125.5379 0 334700 -125.53819 -125.53819 -0.48583959 -0.60640922 -0.015863238 -0.83524631 -125.53819 0 334800 -125.53819 -125.53819 -0.79027036 -1.2155239 -0.66741654 -0.48787066 -125.53819 0 334900 -125.53819 -125.53819 -0.07195995 -0.67986486 0.91169245 -0.44770744 -125.53819 0 335000 -125.53819 -125.53819 -0.061417794 -0.039850386 -0.056165121 -0.088237875 -125.53819 0 335100 -125.53819 -125.53819 -0.028970203 -0.033919295 -0.016569425 -0.036421887 -125.53819 0 335200 -125.53819 -125.53819 -0.01710138 -0.020860884 -0.0065528807 -0.023890375 -125.53819 0 335300 -125.53819 -125.53819 -0.0017293781 -0.0021012252 -0.0009619529 -0.0021249561 -125.53819 0 335400 -125.53819 -125.53819 1.0539235e-06 -8.0485417e-05 -0.00088594997 0.00096959716 -125.53819 0 335500 -125.53819 -125.53819 2.6759098e-05 3.0571576e-05 2.0606953e-05 2.9098766e-05 -125.53819 0 335600 -125.53819 -125.53819 -9.7084369e-09 -9.5883799e-08 3.8924185e-08 2.7834303e-08 -125.53819 0 335675 -125.53819 -125.53819 -2.3735589e-10 -1.229199e-09 -1.2134586e-09 1.7305899e-09 -125.53819 0 Loop time of 2.27281 on 1 procs for 1147 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 = -125.528453534 -125.538190605 -125.538190605 Force two-norm initial, final = 1.24801 1.00691e-11 Force max component initial, final = 1.21896 4.27416e-12 Final line search alpha, max atom move = 1 4.27416e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7538 | 1.7538 | 1.7538 | 0.0 | 77.16 Neigh | 0.14316 | 0.14316 | 0.14316 | 0.0 | 6.30 Comm | 0.071336 | 0.071336 | 0.071336 | 0.0 | 3.14 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.07 Other | | 0.3026 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 144 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 : 335675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335675 -125.61649 -125.61649 -161.91148 -17.706639 5.8561507 -473.88395 -125.61649 0 335700 -125.62451 -125.62451 44.962939 84.329281 10.243458 40.316078 -125.62451 0 335800 -125.62554 -125.62554 2.2617243 0.76992048 2.8472858 3.1679668 -125.62554 0 335900 -125.62554 -125.62554 0.1682954 0.35513657 -0.19040173 0.34015137 -125.62554 0 336000 -125.62554 -125.62554 0.47191152 0.3703475 -0.24558811 1.2909752 -125.62554 0 336100 -125.62554 -125.62554 -0.0030338783 0.13424308 -0.11276903 -0.030575685 -125.62554 0 336200 -125.62554 -125.62554 -0.15478439 -0.032790434 -0.30604604 -0.1255167 -125.62554 0 336300 -125.62554 -125.62554 0.007233995 0.036496203 -0.049685304 0.034891086 -125.62554 0 336400 -125.62554 -125.62554 -0.017523369 -0.0028558652 -0.097794193 0.04807995 -125.62554 0 336500 -125.62554 -125.62554 -0.056125623 -0.095219526 -0.019857642 -0.053299702 -125.62554 0 336600 -125.62554 -125.62554 -0.00063438051 0.0039690408 -0.0036455538 -0.0022266285 -125.62554 0 336700 -125.62554 -125.62554 -0.00080766277 0.00956597 -0.013182975 0.0011940172 -125.62554 0 336800 -125.62554 -125.62554 5.7171418e-05 0.00012629071 0.00015215716 -0.00010693362 -125.62554 0 336900 -125.62554 -125.62554 1.1885695e-09 1.7495945e-08 -1.8436661e-08 4.5064242e-09 -125.62554 0 Loop time of 2.12405 on 1 procs for 1225 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 = -125.616486819 -125.625544261 -125.625544261 Force two-norm initial, final = 1.19909 7.75261e-11 Force max component initial, final = 1.16967 4.54847e-11 Final line search alpha, max atom move = 1 4.54847e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6574 | 1.6574 | 1.6574 | 0.0 | 78.03 Neigh | 0.15245 | 0.15245 | 0.15245 | 0.0 | 7.18 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 5.09 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.08 Other | | 0.204 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336900 -125.69447 -125.69447 -143.34707 -39.298661 18.09665 -408.8392 -125.69447 0 337000 -125.70101 -125.70101 6.2224761 9.7489407 -2.1370728 11.05556 -125.70101 0 337100 -125.70114 -125.70114 -8.7174561 -8.3490664 -12.517116 -5.2861858 -125.70114 0 337200 -125.70115 -125.70115 0.11800118 0.47131682 0.17795277 -0.29526606 -125.70115 0 337300 -125.70115 -125.70115 0.10643411 -0.014141358 -0.24163983 0.57508353 -125.70115 0 337400 -125.70115 -125.70115 0.027847269 0.018197762 0.001444561 0.063899483 -125.70115 0 337500 -125.70115 -125.70115 -0.0012677299 -0.0018284126 0.010508972 -0.012483749 -125.70115 0 337600 -125.70115 -125.70115 0.0007415516 0.0026621608 -0.0028592433 0.0024217372 -125.70115 0 337673 -125.70115 -125.70115 0.0003487725 -0.0013896996 0.002119222 0.00031679518 -125.70115 0 Loop time of 1.57451 on 1 procs for 773 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 = -125.694471271 -125.701150136 -125.701150136 Force two-norm initial, final = 1.03911 7.12966e-06 Force max component initial, final = 1.00861 5.22583e-06 Final line search alpha, max atom move = 1 5.22583e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 71.42 Neigh | 0.25255 | 0.25255 | 0.25255 | 0.0 | 16.04 Comm | 0.067983 | 0.067983 | 0.067983 | 0.0 | 4.32 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.07 Other | | 0.1283 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 198 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337673 -125.75025 -125.75025 -98.851233 -56.456756 39.836574 -279.93352 -125.75025 0 337700 -125.75302 -125.75302 -4.0204559 0.029554858 -9.4380785 -2.6528442 -125.75302 0 337800 -125.75337 -125.75337 -4.8699954 -7.3891713 2.214658 -9.4354729 -125.75337 0 337900 -125.75339 -125.75339 -0.096472485 -0.091912011 -0.27326779 0.075762342 -125.75339 0 338000 -125.75339 -125.75339 -0.01672132 -0.28675055 0.19188876 0.044697828 -125.75339 0 338100 -125.75339 -125.75339 0.037858791 -0.034774725 0.15060561 -0.0022545104 -125.75339 0 338200 -125.75339 -125.75339 -0.0095160131 -0.0057373241 -0.0074103777 -0.015400337 -125.75339 0 338300 -125.75339 -125.75339 0.0029090588 0.0025195038 0.0033084591 0.0028992134 -125.75339 0 338312 -125.75339 -125.75339 5.8865788e-05 -0.00025534791 0.00022089989 0.00021104539 -125.75339 0 Loop time of 1.32887 on 1 procs for 639 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 = -125.750248434 -125.753394779 -125.753394779 Force two-norm initial, final = 0.728488 1.63719e-06 Force max component initial, final = 0.690301 6.29498e-07 Final line search alpha, max atom move = 1 6.29498e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 75.50 Neigh | 0.13983 | 0.13983 | 0.13983 | 0.0 | 10.52 Comm | 0.062375 | 0.062375 | 0.062375 | 0.0 | 4.69 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1223 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338312 -125.77328 -125.77328 -41.108687 -76.652009 63.140601 -109.81465 -125.77328 0 338400 -125.77374 -125.77374 -5.2003898 -5.5703654 1.7759926 -11.806797 -125.77374 0 338500 -125.77376 -125.77376 1.5948916 0.63773836 1.7630379 2.3838987 -125.77376 0 338600 -125.77376 -125.77376 -0.0025181657 0.045247136 0.037499298 -0.090300932 -125.77376 0 338664 -125.77376 -125.77376 -0.0011039609 -0.0079763254 0.0056221531 -0.00095771039 -125.77376 0 Loop time of 1.2338 on 1 procs for 352 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 = -125.773280407 -125.773764805 -125.773764805 Force two-norm initial, final = 0.370359 2.7266e-05 Force max component initial, final = 0.270721 1.96636e-05 Final line search alpha, max atom move = 1 1.96636e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83356 | 0.83356 | 0.83356 | 0.0 | 67.56 Neigh | 0.2363 | 0.2363 | 0.2363 | 0.0 | 19.15 Comm | 0.057517 | 0.057517 | 0.057517 | 0.0 | 4.66 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.1057 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338664 -125.7615 -125.7615 22.892704 -84.20753 80.302288 72.583355 -125.7615 0 338700 -125.76172 -125.76172 1.8020419 1.912946 -3.2570189 6.7501986 -125.76172 0 338800 -125.76173 -125.76173 -0.042117202 -0.072804852 -0.064321961 0.010775208 -125.76173 0 338900 -125.76173 -125.76173 -0.30794104 -0.2509452 -0.18273785 -0.49014007 -125.76173 0 339000 -125.76173 -125.76173 0.041173808 0.10341246 0.0099983616 0.010110605 -125.76173 0 339100 -125.76173 -125.76173 -0.0087934938 -0.0028431198 -0.0075619095 -0.015975452 -125.76173 0 339200 -125.76173 -125.76173 -0.00065326021 -0.00091373629 -0.0010929839 4.6939541e-05 -125.76173 0 339300 -125.76173 -125.76173 -1.9798436e-05 -4.8401494e-05 -3.1913584e-05 2.0919771e-05 -125.76173 0 339400 -125.76173 -125.76173 -1.742335e-08 -1.5660557e-06 1.6365575e-06 -1.227719e-07 -125.76173 0 339500 -125.76173 -125.76173 1.1215151e-09 3.093616e-10 -7.5171894e-10 3.8069025e-09 -125.76173 0 339509 -125.76173 -125.76173 -5.077277e-10 -1.2948624e-09 -8.9532445e-10 6.6700374e-10 -125.76173 0 Loop time of 2.113 on 1 procs for 845 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 = -125.761503788 -125.761731621 -125.761731621 Force two-norm initial, final = 0.340578 7.83635e-12 Force max component initial, final = 0.20757 3.19257e-12 Final line search alpha, max atom move = 1 3.19257e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7008 | 1.7008 | 1.7008 | 0.0 | 80.49 Neigh | 0.085183 | 0.085183 | 0.085183 | 0.0 | 4.03 Comm | 0.092588 | 0.092588 | 0.092588 | 0.0 | 4.38 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.06 Other | | 0.2329 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 339509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339509 -125.72305 -125.72305 74.198379 -89.20194 91.872616 219.92446 -125.72305 0 339600 -125.72479 -125.72479 4.5115465 -13.968845 -2.1158673 29.619351 -125.72479 0 339700 -125.72481 -125.72481 -0.028462361 0.0071481444 -0.074887243 -0.017647984 -125.72481 0 339800 -125.72481 -125.72481 -0.017881703 -0.014478676 -0.076648396 0.037481964 -125.72481 0 339900 -125.72481 -125.72481 -0.0016765348 0.0028448376 0.0036032452 -0.011477687 -125.72481 0 340000 -125.72481 -125.72481 0.00046753289 -0.0039090718 -0.00048903969 0.0058007101 -125.72481 0 340100 -125.72481 -125.72481 -8.0480042e-05 1.6771845e-05 -0.00011814897 -0.000140063 -125.72481 0 340200 -125.72481 -125.72481 -6.7586816e-06 -2.0560407e-05 -4.132952e-06 4.4173143e-06 -125.72481 0 340300 -125.72481 -125.72481 1.4179244e-09 -5.3131644e-09 -2.0865558e-10 9.7755932e-09 -125.72481 0 340374 -125.72481 -125.72481 -3.0561761e-11 7.9242694e-10 -5.9800529e-10 -2.8610694e-10 -125.72481 0 Loop time of 1.95475 on 1 procs for 865 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 = -125.723048625 -125.724811546 -125.724811546 Force two-norm initial, final = 0.639979 3.05516e-12 Force max component initial, final = 0.542143 1.95421e-12 Final line search alpha, max atom move = 1 1.95421e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5282 | 1.5282 | 1.5282 | 0.0 | 78.18 Neigh | 0.14467 | 0.14467 | 0.14467 | 0.0 | 7.40 Comm | 0.069318 | 0.069318 | 0.069318 | 0.0 | 3.55 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.07 Other | | 0.2109 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340374 -125.67674 -125.67674 97.250043 20.229803 -1.8778905 273.39822 -125.67674 0 340400 -125.67903 -125.67903 4.1948266 4.2305995 2.0991562 6.2547239 -125.67903 0 340500 -125.67931 -125.67931 0.78354198 0.42724495 1.3041238 0.61925724 -125.67931 0 340600 -125.67932 -125.67932 0.50569096 0.85736025 0.32868199 0.33103063 -125.67932 0 340700 -125.67932 -125.67932 0.16617748 -0.19599769 0.70533626 -0.010806117 -125.67932 0 340800 -125.67932 -125.67932 -0.14145133 -0.16362146 -0.029254559 -0.23147797 -125.67932 0 340900 -125.67932 -125.67932 -0.0048544687 0.018442996 -0.021636196 -0.011370206 -125.67932 0 341000 -125.67932 -125.67932 -0.0035494545 -0.0060085702 -0.0046984611 5.8667887e-05 -125.67932 0 341100 -125.67932 -125.67932 -6.4939184e-06 4.5555187e-05 -0.00014866274 8.3625795e-05 -125.67932 0 341200 -125.67932 -125.67932 -7.5300842e-10 8.4992174e-09 5.0481711e-09 -1.5806414e-08 -125.67932 0 341297 -125.67932 -125.67932 -3.1557162e-09 3.7803361e-10 -6.7648285e-09 -3.0803538e-09 -125.67932 0 Loop time of 2.26979 on 1 procs for 923 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 = -125.676741656 -125.679318633 -125.679318633 Force two-norm initial, final = 0.693539 3.71734e-11 Force max component initial, final = 0.67409 1.66843e-11 Final line search alpha, max atom move = 1 1.66843e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7724 | 1.7724 | 1.7724 | 0.0 | 78.09 Neigh | 0.13007 | 0.13007 | 0.13007 | 0.0 | 5.73 Comm | 0.085527 | 0.085527 | 0.085527 | 0.0 | 3.77 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.06 Other | | 0.2801 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 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 : 341297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341297 -125.61925 -125.61925 121.2572 -70.478466 81.773877 352.47619 -125.61925 0 341300 -125.61959 -125.61959 86.605934 54.452896 25.765987 179.59892 -125.61959 0 341400 -125.62331 -125.62331 0.1815544 0.88126795 1.2980054 -1.6346102 -125.62331 0 341500 -125.62338 -125.62338 0.24897943 -0.33713077 0.73630976 0.34775932 -125.62338 0 341600 -125.62338 -125.62338 -0.13566909 -0.39478378 0.039608523 -0.051832021 -125.62338 0 341700 -125.62338 -125.62338 -0.00085323431 -0.0079022207 -0.0022971627 0.0076396804 -125.62338 0 341800 -125.62338 -125.62338 -0.00026315992 0.0025416074 0.0024695878 -0.005800675 -125.62338 0 341900 -125.62338 -125.62338 1.0898715e-05 1.6491798e-05 4.492307e-06 1.1712041e-05 -125.62338 0 342000 -125.62338 -125.62338 -1.8256835e-07 -2.4550402e-07 7.0276305e-08 -3.7247735e-07 -125.62338 0 342100 -125.62338 -125.62338 5.3861044e-08 5.2725164e-08 -9.0847232e-09 1.1794269e-07 -125.62338 0 342148 -125.62338 -125.62338 -5.9419954e-09 -3.3066965e-09 -5.8469473e-08 4.3950183e-08 -125.62338 0 Loop time of 2.63223 on 1 procs for 851 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 = -125.619251111 -125.623375936 -125.623375936 Force two-norm initial, final = 0.930368 1.81e-10 Force max component initial, final = 0.869285 1.4423e-10 Final line search alpha, max atom move = 1 1.4423e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1035 | 2.1035 | 2.1035 | 0.0 | 79.91 Neigh | 0.19468 | 0.19468 | 0.19468 | 0.0 | 7.40 Comm | 0.069737 | 0.069737 | 0.069737 | 0.0 | 2.65 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.05 Other | | 0.2627 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 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 : 342148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342148 -125.56134 -125.56134 126.19972 -64.698107 74.676592 368.62068 -125.56134 0 342200 -125.56561 -125.56561 -2.1030452 -3.1430931 -1.6237736 -1.5422688 -125.56561 0 342300 -125.56575 -125.56575 -0.87842308 -0.33005533 -0.70313318 -1.6020807 -125.56575 0 342400 -125.56576 -125.56576 0.042497576 -0.4370135 0.29459124 0.26991498 -125.56576 0 342500 -125.56576 -125.56576 0.456831 0.32239949 0.76981994 0.27827357 -125.56576 0 342600 -125.56576 -125.56576 0.0033906394 0.033233817 -0.15535684 0.13229494 -125.56576 0 342700 -125.56576 -125.56576 -0.051732497 -0.069617972 -0.042810522 -0.042768997 -125.56576 0 342800 -125.56576 -125.56576 -0.030114769 -0.021240208 -0.047674774 -0.021429325 -125.56576 0 342900 -125.56576 -125.56576 -0.00082843636 0.0021398267 -0.0023224997 -0.0023026362 -125.56576 0 343000 -125.56576 -125.56576 -2.1967672e-05 -0.00033225397 5.5661623e-05 0.00021068933 -125.56576 0 343100 -125.56576 -125.56576 -2.5577895e-07 -4.9766178e-07 -3.9177355e-07 1.2209847e-07 -125.56576 0 343159 -125.56576 -125.56576 8.2897124e-08 8.525202e-08 3.2608685e-08 1.3083067e-07 -125.56576 0 Loop time of 2.35446 on 1 procs for 1011 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.561338354 -125.565755959 -125.565755959 Force two-norm initial, final = 0.963499 4.21025e-10 Force max component initial, final = 0.909387 3.22741e-10 Final line search alpha, max atom move = 1 3.22741e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7739 | 1.7739 | 1.7739 | 0.0 | 75.34 Neigh | 0.26529 | 0.26529 | 0.26529 | 0.0 | 11.27 Comm | 0.097697 | 0.097697 | 0.097697 | 0.0 | 4.15 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.06 Other | | 0.216 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 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 : 343159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343159 -125.50852 -125.50852 117.07099 -57.31589 64.728126 343.80073 -125.50852 0 343200 -125.51217 -125.51217 -22.38041 -42.869878 -25.604208 1.3328566 -125.51217 0 343300 -125.51234 -125.51234 2.2335994 0.76810451 3.5653844 2.3673094 -125.51234 0 343400 -125.51235 -125.51235 -0.0022839144 -0.10440985 -0.24303335 0.34059145 -125.51235 0 343500 -125.51235 -125.51235 -0.020424602 0.048308186 0.04140939 -0.15099138 -125.51235 0 343600 -125.51235 -125.51235 -0.027505415 -0.0019097639 0.013877211 -0.094483694 -125.51235 0 343700 -125.51235 -125.51235 -0.01100011 -0.032072218 0.0090278549 -0.0099559659 -125.51235 0 343800 -125.51235 -125.51235 -0.014961621 -0.011304504 -0.028865246 -0.0047151147 -125.51235 0 343900 -125.51235 -125.51235 -0.00055390361 -0.0002389144 -1.7283325e-05 -0.0014055131 -125.51235 0 344000 -125.51235 -125.51235 -2.0198125e-06 -2.7194331e-06 -3.4463325e-06 1.0632805e-07 -125.51235 0 344100 -125.51235 -125.51235 1.3366576e-07 -1.1353422e-07 -6.4650231e-09 5.2099652e-07 -125.51235 0 344112 -125.51235 -125.51235 3.7413609e-08 9.2295171e-09 7.332017e-08 2.9691141e-08 -125.51235 0 Loop time of 1.8108 on 1 procs for 953 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 = -125.508518758 -125.512347057 -125.512347057 Force two-norm initial, final = 0.895261 2.12223e-10 Force max component initial, final = 0.848443 1.8099e-10 Final line search alpha, max atom move = 1 1.8099e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 78.64 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 6.45 Comm | 0.072556 | 0.072556 | 0.072556 | 0.0 | 4.01 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.07 Other | | 0.1958 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 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 : 344112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344112 -125.46352 -125.46352 101.32894 -46.524373 53.025718 297.48548 -125.46352 0 344200 -125.46633 -125.46633 4.366469 9.7272606 10.318433 -6.9462862 -125.46633 0 344300 -125.46638 -125.46638 0.10386781 0.22418301 0.042780869 0.044639539 -125.46638 0 344400 -125.46638 -125.46638 0.10864943 -0.25490632 0.43329034 0.14756426 -125.46638 0 344500 -125.46638 -125.46638 0.0027279825 -0.0080861769 0.0044782625 0.011791862 -125.46638 0 344600 -125.46638 -125.46638 0.0025242953 0.0020600178 0.0068247978 -0.0013119295 -125.46638 0 344700 -125.46638 -125.46638 -0.0013424893 0.052806983 -0.029167425 -0.027667026 -125.46638 0 344800 -125.46638 -125.46638 -0.0039774031 -0.0011217433 -0.0041533913 -0.0066570747 -125.46638 0 344827 -125.46638 -125.46638 0.0054666205 0.0088203919 0.016467886 -0.0088884162 -125.46638 0 Loop time of 1.68929 on 1 procs for 715 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.46351665 -125.466379024 -125.466379024 Force two-norm initial, final = 0.772141 5.35164e-05 Force max component initial, final = 0.73438 4.0663e-05 Final line search alpha, max atom move = 1 4.0663e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 75.68 Neigh | 0.20502 | 0.20502 | 0.20502 | 0.0 | 12.14 Comm | 0.064355 | 0.064355 | 0.064355 | 0.0 | 3.81 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.06 Other | | 0.1402 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 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 : 344827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344827 -125.42778 -125.42778 80.55814 -35.664027 40.662215 236.67623 -125.42778 0 344900 -125.42958 -125.42958 0.51723615 0.69563739 0.64163692 0.21443414 -125.42958 0 345000 -125.42963 -125.42963 0.16194208 0.067733748 0.25395032 0.16414216 -125.42963 0 345100 -125.42963 -125.42963 0.45762857 0.78521955 0.15412479 0.43354136 -125.42963 0 345200 -125.42963 -125.42963 0.0024062936 -0.043555305 0.033367034 0.017407153 -125.42963 0 345295 -125.42963 -125.42963 0.0018251765 0.0029897775 0.003310917 -0.00082516498 -125.42963 0 Loop time of 1.25186 on 1 procs for 468 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 = -125.427778719 -125.42962663 -125.42962663 Force two-norm initial, final = 0.613313 1.51267e-05 Force max component initial, final = 0.584431 8.17744e-06 Final line search alpha, max atom move = 1 8.17744e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90657 | 0.90657 | 0.90657 | 0.0 | 72.42 Neigh | 0.15497 | 0.15497 | 0.15497 | 0.0 | 12.38 Comm | 0.055021 | 0.055021 | 0.055021 | 0.0 | 4.40 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.1345 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 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 : 345295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345295 -125.40192 -125.40192 56.254667 -27.673493 27.780961 168.65653 -125.40192 0 345300 -125.40244 -125.40244 -220.2482 -271.14652 -216.08244 -173.51562 -125.40244 0 345400 -125.40288 -125.40288 -2.0649248 -3.6085658 -5.091674 2.5054653 -125.40288 0 345500 -125.40289 -125.40289 -0.041676408 -0.33983151 0.64546489 -0.43066261 -125.40289 0 345600 -125.40289 -125.40289 0.038758197 -0.058515609 0.13658213 0.038208075 -125.40289 0 345700 -125.40289 -125.40289 -0.00012448075 -0.0014231312 0.00026633771 0.00078335123 -125.40289 0 345800 -125.40289 -125.40289 -0.003507062 -0.0020477195 -0.0034555435 -0.0050179231 -125.40289 0 345900 -125.40289 -125.40289 2.4054485e-05 1.6818066e-05 2.1606842e-05 3.3738545e-05 -125.40289 0 346000 -125.40289 -125.40289 -2.139306e-07 -2.1498863e-07 -3.1914222e-07 -1.0766097e-07 -125.40289 0 346100 -125.40289 -125.40289 4.6287102e-08 9.9117228e-08 4.1178437e-08 -1.4343591e-09 -125.40289 0 346116 -125.40289 -125.40289 6.3495358e-09 9.1853168e-09 4.6877269e-09 5.1755636e-09 -125.40289 0 Loop time of 1.83227 on 1 procs for 821 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 = -125.401922521 -125.40289177 -125.40289177 Force two-norm initial, final = 0.437731 3.23162e-11 Force max component initial, final = 0.416566 2.26914e-11 Final line search alpha, max atom move = 1 2.26914e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 76.99 Neigh | 0.16214 | 0.16214 | 0.16214 | 0.0 | 8.85 Comm | 0.097284 | 0.097284 | 0.097284 | 0.0 | 5.31 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.06 Other | | 0.1607 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 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 : 346116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346116 -125.3862 -125.3862 35.467123 -15.112981 17.670318 103.84403 -125.3862 0 346200 -125.38656 -125.38656 0.18350804 0.13036723 0.40890543 0.011251437 -125.38656 0 346300 -125.38657 -125.38657 -0.025418365 0.148788 -0.24883722 0.023794122 -125.38657 0 346400 -125.38657 -125.38657 -0.0041270148 -0.0012472672 0.012594733 -0.02372851 -125.38657 0 346500 -125.38657 -125.38657 0.00011367151 -9.0149209e-05 0.0016015138 -0.00117035 -125.38657 0 346600 -125.38657 -125.38657 -1.7366746e-05 -7.414874e-07 -2.6743763e-05 -2.4614987e-05 -125.38657 0 346700 -125.38657 -125.38657 -1.1658551e-07 8.641238e-07 6.0461439e-07 -1.8184947e-06 -125.38657 0 346800 -125.38657 -125.38657 -6.3844838e-08 -4.4088298e-08 -1.8915957e-07 4.1713358e-08 -125.38657 0 346885 -125.38657 -125.38657 1.548557e-09 1.2120137e-09 4.8877938e-09 -1.4541365e-09 -125.38657 0 Loop time of 1.93306 on 1 procs for 769 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 = -125.386203107 -125.386571018 -125.386571018 Force two-norm initial, final = 0.268963 2.10713e-11 Force max component initial, final = 0.256528 1.20756e-11 Final line search alpha, max atom move = 1 1.20756e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5596 | 1.5596 | 1.5596 | 0.0 | 80.68 Neigh | 0.092391 | 0.092391 | 0.092391 | 0.0 | 4.78 Comm | 0.080439 | 0.080439 | 0.080439 | 0.0 | 4.16 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.06 Other | | 0.1993 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 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 : 346885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346885 -125.38067 -125.38067 12.322317 -6.9268477 6.0583324 37.835466 -125.38067 0 346900 -125.38071 -125.38071 -4.7720169 -8.3787932 -7.0742008 1.1369432 -125.38071 0 347000 -125.38072 -125.38072 -0.045614329 -0.66630187 0.56821628 -0.03875739 -125.38072 0 347100 -125.38072 -125.38072 0.21242476 0.19820414 0.37223509 0.066835049 -125.38072 0 347200 -125.38072 -125.38072 -0.023964198 0.011468659 -0.010385901 -0.072975353 -125.38072 0 347300 -125.38072 -125.38072 -0.010369605 -0.04472858 0.080821211 -0.067201447 -125.38072 0 347352 -125.38072 -125.38072 0.001875421 0.0014024851 0.0087556401 -0.0045318622 -125.38072 0 Loop time of 1.04283 on 1 procs for 467 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 = -125.380669926 -125.380718602 -125.380718602 Force two-norm initial, final = 0.0983444 2.50601e-05 Force max component initial, final = 0.0934759 2.16323e-05 Final line search alpha, max atom move = 1 2.16323e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84764 | 0.84764 | 0.84764 | 0.0 | 81.28 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 1.88 Comm | 0.038147 | 0.038147 | 0.038147 | 0.0 | 3.66 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.1365 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 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 : 347352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347352 -125.38528 -125.38528 -10.346392 3.9649375 -4.9597115 -30.044403 -125.38528 0 347400 -125.3853 -125.3853 -0.94990004 2.5215606 -7.0466668 1.6754061 -125.3853 0 347500 -125.3853 -125.3853 0.028141797 0.045488351 0.16262507 -0.12368803 -125.3853 0 347600 -125.3853 -125.3853 -0.0097968343 -0.020546511 -0.012440791 0.0035967986 -125.3853 0 347700 -125.3853 -125.3853 0.0041672039 0.0020247545 0.0037551145 0.0067217427 -125.3853 0 347800 -125.3853 -125.3853 -1.7211542e-05 -7.6702191e-05 -5.0183238e-05 7.5250804e-05 -125.3853 0 347900 -125.3853 -125.3853 -5.698049e-06 8.159835e-05 -3.7736345e-05 -6.0956151e-05 -125.3853 0 348000 -125.3853 -125.3853 -1.049057e-06 -1.0041558e-06 -8.3408417e-07 -1.3089309e-06 -125.3853 0 348100 -125.3853 -125.3853 -1.7031531e-08 4.5709709e-09 8.3846762e-09 -6.4050241e-08 -125.3853 0 348200 -125.3853 -125.3853 4.6159964e-08 2.4635784e-08 6.1706141e-08 5.2137969e-08 -125.3853 0 348251 -125.3853 -125.3853 -4.2359074e-10 -2.5478125e-10 -1.1883794e-09 1.7238839e-10 -125.3853 0 Loop time of 2.6106 on 1 procs for 899 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 = -125.385275198 -125.385303594 -125.385303594 Force two-norm initial, final = 0.0773668 6.96796e-12 Force max component initial, final = 0.0742302 2.93602e-12 Final line search alpha, max atom move = 1 2.93602e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1559 | 2.1559 | 2.1559 | 0.0 | 82.58 Neigh | 0.061008 | 0.061008 | 0.061008 | 0.0 | 2.34 Comm | 0.054097 | 0.054097 | 0.054097 | 0.0 | 2.07 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.05 Other | | 0.3379 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 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 : 348251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348251 -125.40006 -125.40006 -28.696168 16.231741 -14.376308 -87.943936 -125.40006 0 348300 -125.40034 -125.40034 -6.4890827 -7.7790495 -5.7656449 -5.9225537 -125.40034 0 348400 -125.40035 -125.40035 -0.017886275 0.1034116 -0.078291751 -0.078778672 -125.40035 0 348500 -125.40035 -125.40035 0.11591846 0.19685935 0.12572544 0.025170595 -125.40035 0 348600 -125.40035 -125.40035 0.0019808475 0.00022584031 0.00077941127 0.0049372911 -125.40035 0 348700 -125.40035 -125.40035 -1.168897e-05 -2.7237886e-05 -1.1964694e-05 4.1356719e-06 -125.40035 0 348800 -125.40035 -125.40035 2.7957908e-07 3.4005275e-08 5.0244329e-07 3.0228868e-07 -125.40035 0 348900 -125.40035 -125.40035 -4.1778412e-09 -3.9423107e-09 -6.9357923e-09 -1.6554206e-09 -125.40035 0 348908 -125.40035 -125.40035 -6.120041e-10 -3.0195094e-09 -2.3509265e-09 3.5344236e-09 -125.40035 0 Loop time of 1.63789 on 1 procs for 657 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 = -125.400061959 -125.400354351 -125.400354351 Force two-norm initial, final = 0.22915 1.30603e-11 Force max component initial, final = 0.217275 8.73222e-12 Final line search alpha, max atom move = 1 8.73222e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 81.63 Neigh | 0.068064 | 0.068064 | 0.068064 | 0.0 | 4.16 Comm | 0.057691 | 0.057691 | 0.057691 | 0.0 | 3.52 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.07 Other | | 0.1738 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 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 : 348908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348908 -125.42496 -125.42496 -48.599306 25.195043 -23.058113 -147.93485 -125.42496 0 349000 -125.42578 -125.42578 -8.4691848 -10.920011 -1.9021936 -12.58535 -125.42578 0 349100 -125.42579 -125.42579 -0.24355427 -0.16375939 -0.80234641 0.235443 -125.42579 0 349200 -125.42579 -125.42579 0.051494263 2.0699764e-06 0.045148794 0.10933192 -125.42579 0 349300 -125.42579 -125.42579 0.034216041 0.087316584 0.031057676 -0.015726137 -125.42579 0 349400 -125.42579 -125.42579 0.0023580741 -0.001233266 0.0018139002 0.0064935881 -125.42579 0 349500 -125.42579 -125.42579 0.0062905508 0.014623196 0.0044738214 -0.00022536445 -125.42579 0 349600 -125.42579 -125.42579 0.00062503274 0.000281292 0.00084921256 0.00074459368 -125.42579 0 349700 -125.42579 -125.42579 5.4105442e-07 -1.6413711e-07 1.9290848e-06 -1.4178439e-07 -125.42579 0 349759 -125.42579 -125.42579 -9.9661558e-08 -5.6154311e-08 -3.3692513e-07 9.4094768e-08 -125.42579 0 Loop time of 1.9014 on 1 procs for 851 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 = -125.42496352 -125.425790128 -125.425790128 Force two-norm initial, final = 0.383988 1.21589e-09 Force max component initial, final = 0.365453 8.3221e-10 Final line search alpha, max atom move = 1 8.3221e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4797 | 1.4797 | 1.4797 | 0.0 | 77.82 Neigh | 0.17544 | 0.17544 | 0.17544 | 0.0 | 9.23 Comm | 0.06727 | 0.06727 | 0.06727 | 0.0 | 3.54 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.1776 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48722 ave 48722 max 48722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48722 Ave neighs/atom = 420.017 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 : 349759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349759 -125.45973 -125.45973 -69.175372 33.103784 -32.235993 -208.39391 -125.45973 0 349800 -125.46123 -125.46123 16.750046 24.498881 -22.983224 48.734481 -125.46123 0 349900 -125.46132 -125.46132 -0.20192661 1.0365547 -0.44123655 -1.2010979 -125.46132 0 350000 -125.46133 -125.46133 -0.023844633 0.075957376 -0.18451091 0.037019634 -125.46133 0 350100 -125.46133 -125.46133 0.042982073 0.047418671 0.015274685 0.066252864 -125.46133 0 350200 -125.46133 -125.46133 -0.048592903 -0.0028736134 -0.061620255 -0.081284841 -125.46133 0 350300 -125.46133 -125.46133 -0.039051415 -0.057317573 -0.041208988 -0.018627683 -125.46133 0 350400 -125.46133 -125.46133 -0.0087348811 0.0064651211 -0.0095126916 -0.023157073 -125.46133 0 350500 -125.46133 -125.46133 0.005569387 -0.017985178 0.030927474 0.0037658656 -125.46133 0 350600 -125.46133 -125.46133 6.2919691e-05 -0.00019335147 2.2000856e-05 0.00036010968 -125.46133 0 350700 -125.46133 -125.46133 3.2720908e-07 2.2938782e-07 4.1837547e-07 3.3386395e-07 -125.46133 0 350800 -125.46133 -125.46133 1.6424941e-08 -3.6403273e-08 9.0489135e-09 7.6629183e-08 -125.46133 0 350823 -125.46133 -125.46133 -1.9207018e-09 -2.3238199e-09 -1.6914459e-09 -1.7468397e-09 -125.46133 0 Loop time of 2.38687 on 1 procs for 1064 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 = -125.459728074 -125.461325634 -125.461325634 Force two-norm initial, final = 0.539287 1.10937e-11 Force max component initial, final = 0.514727 5.73827e-12 Final line search alpha, max atom move = 1 5.73827e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9798 | 1.9798 | 1.9798 | 0.0 | 82.94 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 4.97 Comm | 0.0735 | 0.0735 | 0.0735 | 0.0 | 3.08 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.06 Other | | 0.2133 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48722 ave 48722 max 48722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48722 Ave neighs/atom = 420.017 Neighbor list builds = 114 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 : 350823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350823 -125.50368 -125.50368 -88.750761 39.699209 -45.353613 -260.59788 -125.50368 0 350900 -125.50613 -125.50613 -22.224399 -32.652385 -20.748012 -13.272801 -125.50613 0 351000 -125.50619 -125.50619 -5.1070995 -9.3647293 -7.092295 1.1357258 -125.50619 0 351100 -125.5062 -125.5062 -0.8407283 -0.31243344 -1.1490851 -1.0606664 -125.5062 0 351200 -125.5062 -125.5062 0.013418393 0.015146767 0.013473577 0.011634834 -125.5062 0 351300 -125.5062 -125.5062 3.0438742e-06 -0.00015054993 2.7916952e-05 0.0001317646 -125.5062 0 351400 -125.5062 -125.5062 2.3294312e-07 -2.2487612e-07 9.9489395e-07 -7.1188472e-08 -125.5062 0 351500 -125.5062 -125.5062 -1.6553609e-07 -5.5703288e-08 -1.1913745e-08 -4.2899123e-07 -125.5062 0 351587 -125.5062 -125.5062 -1.7107941e-08 -3.2524461e-09 -1.7409987e-08 -3.066139e-08 -125.5062 0 Loop time of 1.7417 on 1 procs for 764 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 = -125.50367845 -125.506199355 -125.506199355 Force two-norm initial, final = 0.675481 8.9636e-11 Force max component initial, final = 0.643528 7.57181e-11 Final line search alpha, max atom move = 1 7.57181e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 77.07 Neigh | 0.15656 | 0.15656 | 0.15656 | 0.0 | 8.99 Comm | 0.057813 | 0.057813 | 0.057813 | 0.0 | 3.32 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.1839 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351587 -125.55545 -125.55545 -101.83579 48.618591 -54.754092 -299.37187 -125.55545 0 351600 -125.55822 -125.55822 -42.018093 -56.110725 -61.299998 -8.6435547 -125.55822 0 351700 -125.5588 -125.5588 -1.6474674 -0.15475427 -3.1508087 -1.6368393 -125.5588 0 351800 -125.55885 -125.55885 0.31244673 -0.20799974 0.25669744 0.88864248 -125.55885 0 351900 -125.55885 -125.55885 -0.30758136 -0.67235384 -0.33585723 0.085466979 -125.55885 0 352000 -125.55885 -125.55885 0.23573782 0.12545888 0.14647874 0.43527585 -125.55885 0 352100 -125.55885 -125.55885 0.058540443 0.059069385 0.10438652 0.012165423 -125.55885 0 352200 -125.55885 -125.55885 0.069166729 0.14407187 0.040514064 0.022914249 -125.55885 0 352300 -125.55885 -125.55885 -0.0032900964 -0.01429702 -0.0041965303 0.0086232611 -125.55885 0 352400 -125.55885 -125.55885 -4.5566876e-05 0.00021220281 -0.00032503689 -2.3866545e-05 -125.55885 0 352500 -125.55885 -125.55885 -8.1073698e-08 6.2345454e-09 -5.0426724e-08 -1.9902892e-07 -125.55885 0 352590 -125.55885 -125.55885 -7.6684581e-11 -1.1387731e-09 3.7021354e-11 8.7169798e-10 -125.55885 0 Loop time of 2.53916 on 1 procs for 1003 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 = -125.55544824 -125.558848863 -125.558848863 Force two-norm initial, final = 0.77827 4.02901e-12 Force max component initial, final = 0.739072 2.8102e-12 Final line search alpha, max atom move = 1 2.8102e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 72.61 Neigh | 0.32616 | 0.32616 | 0.32616 | 0.0 | 12.85 Comm | 0.086387 | 0.086387 | 0.086387 | 0.0 | 3.40 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.05 Other | | 0.2812 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48754 ave 48754 max 48754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48754 Ave neighs/atom = 420.293 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352590 -125.61231 -125.61231 -111.78682 54.544228 -63.767725 -326.13697 -125.61231 0 352600 -125.61507 -125.61507 -14.006906 85.651142 90.538885 -218.21075 -125.61507 0 352700 -125.61631 -125.61631 13.520089 5.3195291 20.347348 14.893391 -125.61631 0 352800 -125.61632 -125.61632 -2.1063285 -2.1695845 -0.6320956 -3.5173055 -125.61632 0 352900 -125.61632 -125.61632 1.0942331 1.8004827 0.2236185 1.2585981 -125.61632 0 353000 -125.61632 -125.61632 0.0024132226 0.071745596 0.022708343 -0.087214272 -125.61632 0 353100 -125.61632 -125.61632 0.12260922 0.044269037 0.11416982 0.2093888 -125.61632 0 353200 -125.61632 -125.61632 -0.017182156 0.029819981 -0.01775651 -0.063609941 -125.61632 0 353300 -125.61632 -125.61632 0.016359691 0.0081082737 0.060874261 -0.019903462 -125.61632 0 353400 -125.61632 -125.61632 0.00049930916 -0.0017125521 0.00059962387 0.0026108557 -125.61632 0 353500 -125.61632 -125.61632 -0.0061774145 -0.0039778404 -0.008314051 -0.0062403523 -125.61632 0 353600 -125.61632 -125.61632 4.9533504e-05 -1.7623106e-05 0.00031980961 -0.00015358599 -125.61632 0 353700 -125.61632 -125.61632 4.6796983e-08 4.7248615e-08 1.2132803e-07 -2.8185699e-08 -125.61632 0 353800 -125.61632 -125.61632 7.5638947e-08 5.791424e-08 8.0968097e-08 8.8034502e-08 -125.61632 0 353900 -125.61632 -125.61632 1.9880277e-09 -3.5060313e-10 1.7007499e-09 4.6139363e-09 -125.61632 0 353910 -125.61632 -125.61632 -4.2241551e-09 -3.1172292e-09 -6.9408117e-09 -2.6144242e-09 -125.61632 0 Loop time of 2.90594 on 1 procs for 1320 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 = -125.612310355 -125.616323321 -125.616323321 Force two-norm initial, final = 0.849733 2.07775e-11 Force max component initial, final = 0.804894 1.71251e-11 Final line search alpha, max atom move = 1 1.71251e-11 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4718 | 2.4718 | 2.4718 | 0.0 | 85.06 Neigh | 0.094646 | 0.094646 | 0.094646 | 0.0 | 3.26 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 3.63 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.01 Modify | 0.0017734 | 0.0017734 | 0.0017734 | 0.0 | 0.06 Other | | 0.2316 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 Neighbor list builds = 97 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 : 353910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353910 -125.66927 -125.66927 -108.20187 62.144223 -71.971323 -314.77851 -125.66927 0 354000 -125.67311 -125.67311 -0.5406512 -3.5987214 -0.26025069 2.2370185 -125.67311 0 354100 -125.67314 -125.67314 -0.25019764 -2.000989 3.3275805 -2.0771844 -125.67314 0 354200 -125.67314 -125.67314 0.23309883 0.058863758 0.3241959 0.31623683 -125.67314 0 354300 -125.67314 -125.67314 -0.05750335 -0.26419585 -0.0096987041 0.1013845 -125.67314 0 354400 -125.67314 -125.67314 0.091039632 0.12448929 -0.019935591 0.16856519 -125.67314 0 354500 -125.67314 -125.67314 0.0038220761 0.034959883 -0.0077812061 -0.015712449 -125.67314 0 354600 -125.67314 -125.67314 -0.08058578 -0.16493176 -0.069012843 -0.0078127334 -125.67314 0 354700 -125.67314 -125.67314 -0.0002942026 0.00015458114 0.00025568704 -0.001292876 -125.67314 0 354800 -125.67314 -125.67314 -0.00047974174 -0.00033422618 -0.00078812873 -0.00031687031 -125.67314 0 354900 -125.67314 -125.67314 -2.9167846e-06 -2.0337238e-06 -4.29835e-06 -2.4182801e-06 -125.67314 0 354971 -125.67314 -125.67314 1.5386089e-06 1.1297071e-06 2.5411665e-06 9.4495302e-07 -125.67314 0 Loop time of 2.28699 on 1 procs for 1061 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 = -125.669274544 -125.673142563 -125.673142563 Force two-norm initial, final = 0.829802 7.28e-09 Force max component initial, final = 0.776598 6.26798e-09 Final line search alpha, max atom move = 1 6.26798e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7582 | 1.7582 | 1.7582 | 0.0 | 76.88 Neigh | 0.17325 | 0.17325 | 0.17325 | 0.0 | 7.58 Comm | 0.099312 | 0.099312 | 0.099312 | 0.0 | 4.34 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.09 Other | | 0.2539 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48831 ave 48831 max 48831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48831 Ave neighs/atom = 420.957 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354971 -125.71812 -125.71812 -91.70902 65.218362 -73.14272 -267.2027 -125.71812 0 355000 -125.72062 -125.72062 19.481508 30.285057 40.342994 -12.183526 -125.72062 0 355100 -125.72089 -125.72089 1.6767511 2.2493021 -0.13963758 2.9205887 -125.72089 0 355200 -125.72089 -125.72089 -0.058868356 0.0045124024 -0.018172259 -0.16294521 -125.72089 0 355300 -125.72089 -125.72089 -0.019941476 -0.063157165 -0.0075480588 0.010880797 -125.72089 0 355400 -125.72089 -125.72089 -0.012016065 0.0018242309 -0.017417265 -0.020455161 -125.72089 0 355427 -125.72089 -125.72089 -0.00060995384 -0.00088756903 -0.0012117386 0.00026944609 -125.72089 0 Loop time of 1.2789 on 1 procs for 456 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 = -125.718123509 -125.720891934 -125.720891934 Force two-norm initial, final = 0.717389 6.81063e-06 Force max component initial, final = 0.659011 2.98812e-06 Final line search alpha, max atom move = 1 2.98812e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94875 | 0.94875 | 0.94875 | 0.0 | 74.18 Neigh | 0.14555 | 0.14555 | 0.14555 | 0.0 | 11.38 Comm | 0.029807 | 0.029807 | 0.029807 | 0.0 | 2.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.154 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355427 -125.74779 -125.74779 -52.580735 68.860156 -69.371923 -157.23044 -125.74779 0 355500 -125.74875 -125.74875 -2.2785504 0.37027534 -4.6185996 -2.5873269 -125.74875 0 355600 -125.74878 -125.74878 -0.30314418 -0.38775436 -0.2915878 -0.23009039 -125.74878 0 355700 -125.74878 -125.74878 -0.048990765 -0.07124285 -0.12902362 0.053294174 -125.74878 0 355800 -125.74878 -125.74878 0.034452944 -0.12654113 -0.10141395 0.33131391 -125.74878 0 355900 -125.74878 -125.74878 0.057139516 0.10984961 0.11077156 -0.049202619 -125.74878 0 356000 -125.74878 -125.74878 0.011782948 -0.014440577 0.039605919 0.010183502 -125.74878 0 356100 -125.74878 -125.74878 0.088037358 0.065543373 0.069542357 0.12902634 -125.74878 0 356200 -125.74878 -125.74878 0.0010734839 -0.012992556 0.022337148 -0.0061241407 -125.74878 0 356300 -125.74878 -125.74878 1.7755677e-05 -3.3550448e-05 -5.7803053e-05 0.00014462053 -125.74878 0 356400 -125.74878 -125.74878 9.5001102e-07 1.2317907e-06 2.858978e-07 1.3323446e-06 -125.74878 0 356500 -125.74878 -125.74878 1.8460442e-09 -6.2735936e-10 3.9353944e-09 2.2300977e-09 -125.74878 0 356515 -125.74878 -125.74878 -5.5835963e-10 -5.9656025e-10 -5.7100194e-10 -5.075167e-10 -125.74878 0 Loop time of 1.85167 on 1 procs for 1088 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 = -125.747791152 -125.748778746 -125.748778746 Force two-norm initial, final = 0.465113 4.72835e-12 Force max component initial, final = 0.387681 1.47046e-12 Final line search alpha, max atom move = 1 1.47046e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 80.66 Neigh | 0.097048 | 0.097048 | 0.097048 | 0.0 | 5.24 Comm | 0.064837 | 0.064837 | 0.064837 | 0.0 | 3.50 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.02 Modify | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 0.10 Other | | 0.194 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 356515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356515 -125.74698 -125.74698 4.762985 66.112916 -58.312461 6.4884998 -125.74698 0 356600 -125.747 -125.747 0.10010882 -0.14849036 0.23268694 0.21612987 -125.747 0 356700 -125.747 -125.747 0.0084707337 0.011182344 0.0082698416 0.0059600151 -125.747 0 356800 -125.747 -125.747 0.0085588328 0.016512339 0.0024358877 0.0067282716 -125.747 0 356900 -125.747 -125.747 1.6376277e-05 -0.00011609821 -0.00011659721 0.00028182425 -125.747 0 357000 -125.747 -125.747 4.2646435e-07 5.0834745e-06 2.7260592e-06 -6.5301407e-06 -125.747 0 357098 -125.747 -125.747 -8.2226399e-10 -1.9729347e-09 1.2131988e-09 -1.707056e-09 -125.747 0 Loop time of 1.60495 on 1 procs for 583 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.746983837 -125.747003079 -125.747003079 Force two-norm initial, final = 0.217948 1.2242e-11 Force max component initial, final = 0.16299 4.86341e-12 Final line search alpha, max atom move = 1 4.86341e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3159 | 1.3159 | 1.3159 | 0.0 | 81.99 Neigh | 0.0080283 | 0.0080283 | 0.0080283 | 0.0 | 0.50 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 3.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.2182 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 357098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357098 -125.71062 -125.71062 73.69328 57.719194 -41.897291 205.25794 -125.71062 0 357100 -125.7107 -125.7107 -1.8634046 7.0562401 15.384513 -28.030967 -125.7107 0 357200 -125.71209 -125.71209 0.35065707 2.4834135 -4.3388141 2.9073718 -125.71209 0 357300 -125.7121 -125.7121 0.72274671 0.42009734 -0.37739777 2.1255405 -125.7121 0 357400 -125.7121 -125.7121 0.0023198338 -0.014383164 -0.17925441 0.20059707 -125.7121 0 357500 -125.7121 -125.7121 0.0077232232 0.0095240683 0.030765667 -0.017120066 -125.7121 0 357600 -125.7121 -125.7121 0.017510008 0.0019087087 0.012736268 0.037885047 -125.7121 0 357700 -125.7121 -125.7121 -0.0042612006 -0.012782752 -0.012117335 0.012116485 -125.7121 0 357800 -125.7121 -125.7121 0.0034316382 0.0041285906 0.0039296027 0.0022367213 -125.7121 0 357851 -125.7121 -125.7121 -9.362305e-05 0.0035230842 -0.002578414 -0.0012255393 -125.7121 0 Loop time of 2.02576 on 1 procs for 753 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 = -125.710615172 -125.712098054 -125.712098054 Force two-norm initial, final = 0.548151 1.15993e-05 Force max component initial, final = 0.506034 8.68705e-06 Final line search alpha, max atom move = 1 8.68705e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6441 | 1.6441 | 1.6441 | 0.0 | 81.16 Neigh | 0.087937 | 0.087937 | 0.087937 | 0.0 | 4.34 Comm | 0.06164 | 0.06164 | 0.06164 | 0.0 | 3.04 Output | 0.012344 | 0.012344 | 0.012344 | 0.0 | 0.61 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.05 Other | | 0.2186 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 357851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357851 -125.64432 -125.64432 135.32535 39.583162 -21.980347 388.37324 -125.64432 0 357900 -125.64909 -125.64909 5.5030642 -5.0271466 -7.5473679 29.083707 -125.64909 0 358000 -125.64936 -125.64936 -0.38913406 -0.7882814 -0.113967 -0.26515379 -125.64936 0 358100 -125.64936 -125.64936 0.47039422 0.31886916 0.65967567 0.43263783 -125.64936 0 358200 -125.64936 -125.64936 0.24962147 0.16817571 0.22325274 0.35743596 -125.64936 0 358300 -125.64936 -125.64936 0.026982643 -0.076904501 0.0065129969 0.15133943 -125.64936 0 358400 -125.64936 -125.64936 0.0001611741 0.00030417431 -0.00073464458 0.00091399258 -125.64936 0 358500 -125.64936 -125.64936 2.616963e-05 3.0289042e-05 2.0629819e-05 2.7590028e-05 -125.64936 0 358600 -125.64936 -125.64936 -4.9395753e-06 -4.6751194e-06 -4.9691171e-06 -5.1744896e-06 -125.64936 0 358700 -125.64936 -125.64936 6.8039257e-09 2.0118382e-08 -4.0957539e-09 4.3891486e-09 -125.64936 0 358800 -125.64936 -125.64936 4.1383095e-10 1.1273627e-09 7.5867865e-10 -6.4454854e-10 -125.64936 0 358854 -125.64936 -125.64936 1.5598378e-10 -1.5372663e-10 -1.7237448e-10 7.9405246e-10 -125.64936 0 Loop time of 2.44687 on 1 procs for 1003 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.64431924 -125.649364551 -125.649364551 Force two-norm initial, final = 0.98887 2.41407e-12 Force max component initial, final = 0.957659 1.95784e-12 Final line search alpha, max atom move = 1 1.95784e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8438 | 1.8438 | 1.8438 | 0.0 | 75.35 Neigh | 0.25828 | 0.25828 | 0.25828 | 0.0 | 10.56 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 4.86 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.06 Other | | 0.224 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358854 -125.56103 -125.56103 178.81685 20.228858 -5.4659944 521.6877 -125.56103 0 358900 -125.56926 -125.56926 -10.195194 7.6357197 -17.369865 -20.851438 -125.56926 0 359000 -125.56958 -125.56958 -0.1380825 1.1479911 0.81741241 -2.379651 -125.56958 0 359100 -125.5696 -125.5696 -0.07797166 -0.13497978 -0.17424096 0.075305759 -125.5696 0 359200 -125.5696 -125.5696 0.2118202 0.5637469 0.60675996 -0.53504626 -125.5696 0 359300 -125.5696 -125.5696 -0.016482974 -0.042938171 -0.012035277 0.0055245256 -125.5696 0 359400 -125.5696 -125.5696 -0.0071506332 -0.0048861664 -0.0083755396 -0.0081901938 -125.5696 0 359500 -125.5696 -125.5696 -0.004294189 -0.0093857714 0.00015521161 -0.0036520072 -125.5696 0 359600 -125.5696 -125.5696 -6.0967877e-06 -0.00013579665 0.00011007446 7.4318208e-06 -125.5696 0 359700 -125.5696 -125.5696 2.837133e-09 2.3421888e-10 -4.2627546e-10 8.7034555e-09 -125.5696 0 359773 -125.5696 -125.5696 9.6977758e-09 6.4048109e-09 2.0717484e-08 1.9710328e-09 -125.5696 0 Loop time of 2.1421 on 1 procs for 919 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 = -125.561032971 -125.569599729 -125.569599729 Force two-norm initial, final = 1.32013 5.3844e-11 Force max component initial, final = 1.28683 5.11255e-11 Final line search alpha, max atom move = 1 5.11255e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5739 | 1.5739 | 1.5739 | 0.0 | 73.48 Neigh | 0.2685 | 0.2685 | 0.2685 | 0.0 | 12.53 Comm | 0.072467 | 0.072467 | 0.072467 | 0.0 | 3.38 Output | 0.01605 | 0.01605 | 0.01605 | 0.0 | 0.75 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.06 Other | | 0.2098 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48768 ave 48768 max 48768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48768 Ave neighs/atom = 420.414 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359773 -125.4735 -125.4735 194.12146 -1.9088705 6.5602691 577.71297 -125.4735 0 359800 -125.48278 -125.48278 3.9417396 -2.3318069 2.3957296 11.761296 -125.48278 0 359900 -125.48374 -125.48374 10.890725 -0.047715202 -2.0862302 34.806121 -125.48374 0 360000 -125.48376 -125.48376 -0.50449007 -0.75745471 -0.82349051 0.067475012 -125.48376 0 360100 -125.48376 -125.48376 0.21254705 -0.82431931 -0.41248543 1.8744459 -125.48376 0 360200 -125.48376 -125.48376 -0.052007795 -0.27251429 0.081159066 0.035331838 -125.48376 0 360300 -125.48376 -125.48376 -0.011040619 -0.015509604 -0.0013539032 -0.016258349 -125.48376 0 360400 -125.48376 -125.48376 -0.00016125369 -0.0003933347 -0.00021775863 0.00012733227 -125.48376 0 360500 -125.48376 -125.48376 -1.5090616e-07 2.2320793e-07 1.3291474e-06 -2.0050738e-06 -125.48376 0 360600 -125.48376 -125.48376 1.9418656e-08 2.5722903e-08 1.7250161e-08 1.5282903e-08 -125.48376 0 360609 -125.48376 -125.48376 1.5423463e-08 2.2887226e-08 1.1810404e-08 1.1572758e-08 -125.48376 0 Loop time of 2.16423 on 1 procs for 836 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.473503827 -125.483759515 -125.483759515 Force two-norm initial, final = 1.46115 6.98117e-11 Force max component initial, final = 1.42568 5.65173e-11 Final line search alpha, max atom move = 1 5.65173e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 76.89 Neigh | 0.14913 | 0.14913 | 0.14913 | 0.0 | 6.89 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 5.95 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.05 Other | | 0.221 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360609 -125.38962 -125.38962 193.1186 -14.936379 12.34615 581.94603 -125.38962 0 360700 -125.39969 -125.39969 -12.70862 -34.965928 6.4173017 -9.5772347 -125.39969 0 360800 -125.39981 -125.39981 -0.29582915 -0.017414926 1.1315209 -2.0015934 -125.39981 0 360900 -125.39981 -125.39981 -0.51082855 -0.66171275 -0.60932779 -0.2614451 -125.39981 0 361000 -125.39981 -125.39981 -0.14834494 -0.81121551 0.74285872 -0.37667804 -125.39981 0 361100 -125.39981 -125.39981 0.0036554573 -0.035652844 0.11603759 -0.069418373 -125.39981 0 361200 -125.39981 -125.39981 0.002976701 0.021618833 -0.033258664 0.020569934 -125.39981 0 361300 -125.39981 -125.39981 0.021742077 0.015722953 0.025317381 0.024185896 -125.39981 0 361400 -125.39981 -125.39981 -9.1897604e-06 -5.6848148e-06 -7.6410767e-06 -1.424339e-05 -125.39981 0 361500 -125.39981 -125.39981 -3.4877596e-09 -3.6348013e-09 -1.0882273e-08 4.0537953e-09 -125.39981 0 361600 -125.39981 -125.39981 4.9189423e-09 -1.1634026e-09 2.8765611e-08 -1.2845382e-08 -125.39981 0 361615 -125.39981 -125.39981 2.5036575e-09 1.8825632e-09 3.1013387e-09 2.5270706e-09 -125.39981 0 Loop time of 2.13609 on 1 procs for 1006 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 = -125.38962216 -125.399812972 -125.399812972 Force two-norm initial, final = 1.47222 1.50294e-11 Force max component initial, final = 1.43686 7.661e-12 Final line search alpha, max atom move = 1 7.661e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.68 | 1.68 | 1.68 | 0.0 | 78.65 Neigh | 0.18048 | 0.18048 | 0.18048 | 0.0 | 8.45 Comm | 0.068248 | 0.068248 | 0.068248 | 0.0 | 3.19 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.07 Other | | 0.2054 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361615 -125.31356 -125.31356 179.06251 -24.666737 14.612968 547.2413 -125.31356 0 361700 -125.32223 -125.32223 -3.4123099 -39.478723 25.755893 3.4859006 -125.32223 0 361800 -125.32248 -125.32248 0.19179986 -1.0495782 -0.83780844 2.4627863 -125.32248 0 361900 -125.32248 -125.32248 -0.31832376 -0.42628425 -0.089723917 -0.4389631 -125.32248 0 362000 -125.32248 -125.32248 -0.022895647 -0.20028116 0.73523603 -0.60364181 -125.32248 0 362100 -125.32248 -125.32248 -0.1165027 -0.065217614 -0.228883 -0.055407486 -125.32248 0 362200 -125.32248 -125.32248 -0.1203167 -0.26940953 0.069729973 -0.16127054 -125.32248 0 362300 -125.32248 -125.32248 -0.0089230798 0.050473518 -0.10773411 0.03049135 -125.32248 0 362400 -125.32248 -125.32248 0.0043507659 -0.022371324 0.014415351 0.021008271 -125.32248 0 362500 -125.32248 -125.32248 -0.00017353453 -0.00050149593 -5.2479393e-05 3.3371735e-05 -125.32248 0 362600 -125.32248 -125.32248 -3.4199998e-06 6.5164904e-05 1.2370283e-05 -8.7795186e-05 -125.32248 0 362700 -125.32248 -125.32248 -2.4260219e-08 3.7272186e-07 -4.0956387e-07 -3.5938646e-08 -125.32248 0 362748 -125.32248 -125.32248 -3.866579e-09 -3.1369851e-08 1.0750934e-08 9.0191795e-09 -125.32248 0 Loop time of 2.09115 on 1 procs for 1133 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 = -125.313559995 -125.322477166 -125.322477166 Force two-norm initial, final = 1.38531 9.20285e-11 Force max component initial, final = 1.35189 7.75425e-11 Final line search alpha, max atom move = 1 7.75425e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.669 | 1.669 | 1.669 | 0.0 | 79.81 Neigh | 0.14148 | 0.14148 | 0.14148 | 0.0 | 6.77 Comm | 0.083134 | 0.083134 | 0.083134 | 0.0 | 3.98 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.02 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.08 Other | | 0.1957 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362748 -125.24718 -125.24718 160.03179 -28.773206 15.424435 493.44414 -125.24718 0 362800 -125.25408 -125.25408 4.1691583 3.0210986 7.5559416 1.9304347 -125.25408 0 362900 -125.25434 -125.25434 3.9196432 1.8891086 4.1767471 5.6930737 -125.25434 0 363000 -125.25435 -125.25435 0.54524951 1.0023403 1.0032966 -0.36988839 -125.25435 0 363100 -125.25436 -125.25436 -0.042259183 0.1834289 -0.31895016 0.0087437145 -125.25436 0 363200 -125.25436 -125.25436 0.086088007 0.063065098 0.12676013 0.068438798 -125.25436 0 363300 -125.25436 -125.25436 -0.00073668298 -0.010446062 0.0083406453 -0.0001046325 -125.25436 0 363400 -125.25436 -125.25436 -0.037979703 -0.088028768 0.0035196088 -0.029429948 -125.25436 0 363500 -125.25436 -125.25436 -0.0065417517 -0.0019645649 -0.010160729 -0.0074999613 -125.25436 0 363600 -125.25436 -125.25436 4.363532e-06 2.5998677e-05 -1.1638824e-05 -1.2692569e-06 -125.25436 0 363700 -125.25436 -125.25436 1.4765034e-07 -2.4519051e-06 1.6204987e-06 1.2743575e-06 -125.25436 0 363800 -125.25436 -125.25436 -2.5254353e-09 1.476509e-08 -1.8519192e-08 -3.8222042e-09 -125.25436 0 363900 -125.25436 -125.25436 5.073704e-10 1.7047635e-08 -6.9311688e-09 -8.5943549e-09 -125.25436 0 363966 -125.25436 -125.25436 -3.9167569e-11 2.6071858e-10 2.0454307e-10 -5.8276435e-10 -125.25436 0 Loop time of 3.15265 on 1 procs for 1218 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 = -125.24717876 -125.254355907 -125.254355907 Force two-norm initial, final = 1.24967 2.70054e-12 Force max component initial, final = 1.21962 1.44037e-12 Final line search alpha, max atom move = 1 1.44037e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4815 | 2.4815 | 2.4815 | 0.0 | 78.71 Neigh | 0.17094 | 0.17094 | 0.17094 | 0.0 | 5.42 Comm | 0.1381 | 0.1381 | 0.1381 | 0.0 | 4.38 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.06 Other | | 0.3599 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363966 -125.19103 -125.19103 133.31787 -33.172983 12.089298 421.03729 -125.19103 0 364000 -125.19583 -125.19583 -2.862118 3.4668595 21.160601 -33.213814 -125.19583 0 364100 -125.19633 -125.19633 0.73936103 0.26676945 0.32560419 1.6257094 -125.19633 0 364200 -125.19634 -125.19634 0.099529954 0.098036388 0.1288291 0.071724375 -125.19634 0 364300 -125.19634 -125.19634 0.02160985 0.010157449 0.13342948 -0.078757377 -125.19634 0 364400 -125.19634 -125.19634 -0.02003007 -0.036749994 -0.078508689 0.055168471 -125.19634 0 364500 -125.19634 -125.19634 0.025069013 0.0063430072 0.07001883 -0.0011547977 -125.19634 0 364600 -125.19634 -125.19634 -0.00033581623 0.0022059133 -0.0043285786 0.0011152166 -125.19634 0 364700 -125.19634 -125.19634 -0.0013898862 -0.0013429647 -0.0016870838 -0.00113961 -125.19634 0 364800 -125.19634 -125.19634 -1.0208689e-08 -9.3318753e-09 2.1882694e-10 -2.1513017e-08 -125.19634 0 364900 -125.19634 -125.19634 8.9751416e-10 9.7374319e-10 1.7162499e-09 2.5494219e-12 -125.19634 0 364923 -125.19634 -125.19634 5.4418504e-10 2.0546948e-09 -5.3856866e-10 1.1642898e-10 -125.19634 0 Loop time of 2.8554 on 1 procs for 957 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.19102737 -125.196338028 -125.196338028 Force two-norm initial, final = 1.06796 5.76378e-12 Force max component initial, final = 1.04115 5.08328e-12 Final line search alpha, max atom move = 1 5.08328e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1955 | 2.1955 | 2.1955 | 0.0 | 76.89 Neigh | 0.26139 | 0.26139 | 0.26139 | 0.0 | 9.15 Comm | 0.13556 | 0.13556 | 0.13556 | 0.0 | 4.75 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.05 Other | | 0.2613 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364923 -125.14482 -125.14482 109.82747 -30.19208 11.089508 348.58498 -125.14482 0 365000 -125.14839 -125.14839 0.34537054 -0.5158294 0.22763431 1.3243067 -125.14839 0 365100 -125.1485 -125.1485 0.18643401 0.2187048 1.3123757 -0.97177841 -125.1485 0 365200 -125.1485 -125.1485 -0.24950849 -0.43229954 -0.10356855 -0.21265738 -125.1485 0 365300 -125.1485 -125.1485 0.010688617 0.013319519 0.0056144969 0.013131834 -125.1485 0 365400 -125.1485 -125.1485 0.013388073 0.033733874 -3.4233878e-05 0.0064645792 -125.1485 0 365500 -125.1485 -125.1485 0.034795211 -0.036197015 0.044693906 0.09588874 -125.1485 0 365600 -125.1485 -125.1485 0.016070978 0.040515227 0.025920228 -0.018222522 -125.1485 0 365700 -125.1485 -125.1485 0.00069448039 0.0008045299 0.0006993969 0.00057951437 -125.1485 0 365800 -125.1485 -125.1485 0.00027201067 0.00033746002 0.00023321145 0.00024536053 -125.1485 0 365900 -125.1485 -125.1485 7.3681213e-06 7.3694359e-06 -2.2734614e-05 3.7469542e-05 -125.1485 0 365974 -125.1485 -125.1485 6.449153e-06 7.5878436e-06 6.9111272e-06 4.8484883e-06 -125.1485 0 Loop time of 2.27407 on 1 procs for 1051 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 = -125.144815794 -125.14850236 -125.14850236 Force two-norm initial, final = 0.88488 3.11411e-08 Force max component initial, final = 0.862343 1.87784e-08 Final line search alpha, max atom move = 1 1.87784e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 81.82 Neigh | 0.10824 | 0.10824 | 0.10824 | 0.0 | 4.76 Comm | 0.068843 | 0.068843 | 0.068843 | 0.0 | 3.03 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.07 Other | | 0.2344 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 365974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365974 -125.10831 -125.10831 87.917174 -24.279973 10.015858 278.01564 -125.10831 0 366000 -125.11044 -125.11044 6.7280519 25.736 12.092771 -17.644616 -125.11044 0 366100 -125.11067 -125.11067 0.48660739 0.34656491 0.67182393 0.44143334 -125.11067 0 366200 -125.11067 -125.11067 -0.11703915 -0.37939219 -0.082129779 0.11040451 -125.11067 0 366300 -125.11067 -125.11067 0.19463176 0.23892504 0.13736169 0.20760856 -125.11067 0 366400 -125.11067 -125.11067 0.0041608745 0.010446236 0.016646876 -0.014610488 -125.11067 0 366500 -125.11067 -125.11067 -4.1202336e-05 -4.0349627e-05 -4.6557595e-05 -3.6699785e-05 -125.11067 0 366600 -125.11067 -125.11067 5.0297976e-08 6.9969401e-08 -4.3372651e-08 1.2429718e-07 -125.11067 0 366700 -125.11067 -125.11067 -3.3095992e-08 1.8241229e-07 -2.2023079e-07 -6.146947e-08 -125.11067 0 366800 -125.11067 -125.11067 9.2605316e-09 2.4404476e-08 7.2134775e-09 -3.8363586e-09 -125.11067 0 366809 -125.11067 -125.11067 -5.0239776e-09 -5.0006415e-09 -9.1176108e-09 -9.536806e-10 -125.11067 0 Loop time of 1.28181 on 1 procs for 835 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 = -125.108314166 -125.110671126 -125.110671126 Force two-norm initial, final = 0.705737 2.72613e-11 Force max component initial, final = 0.688005 2.25691e-11 Final line search alpha, max atom move = 1 2.25691e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9885 | 0.9885 | 0.9885 | 0.0 | 77.12 Neigh | 0.10735 | 0.10735 | 0.10735 | 0.0 | 8.38 Comm | 0.050327 | 0.050327 | 0.050327 | 0.0 | 3.93 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.07 Other | | 0.1344 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 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 : 366809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366809 -125.08122 -125.08122 64.285576 -19.890672 6.6789762 206.06842 -125.08122 0 366900 -125.08252 -125.08252 -7.2835085 -3.4128352 -17.920334 -0.51735644 -125.08252 0 367000 -125.08253 -125.08253 0.24878047 0.35564874 0.56963769 -0.178945 -125.08253 0 367100 -125.08253 -125.08253 0.045517208 0.0093957462 0.28285587 -0.15569999 -125.08253 0 367200 -125.08253 -125.08253 -0.010798124 -0.010553159 -0.0051170958 -0.016724116 -125.08253 0 367300 -125.08253 -125.08253 0.0097619855 0.0050835188 0.016850007 0.0073524309 -125.08253 0 367400 -125.08253 -125.08253 -2.3207172e-06 -5.7549961e-05 -2.2572925e-05 7.3160735e-05 -125.08253 0 367500 -125.08253 -125.08253 -6.7091005e-07 -2.247411e-07 -3.3780602e-07 -1.450183e-06 -125.08253 0 367600 -125.08253 -125.08253 -5.856532e-09 -9.5973532e-09 -9.4725436e-09 1.5003008e-09 -125.08253 0 367642 -125.08253 -125.08253 -4.1910136e-10 4.4091056e-10 -7.8449901e-10 -9.1371563e-10 -125.08253 0 Loop time of 1.60346 on 1 procs for 833 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 = -125.081215713 -125.082531789 -125.082531789 Force two-norm initial, final = 0.523502 3.93445e-12 Force max component initial, final = 0.510103 2.26182e-12 Final line search alpha, max atom move = 1 2.26182e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 78.28 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 6.49 Comm | 0.051314 | 0.051314 | 0.051314 | 0.0 | 3.20 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.07 Other | | 0.1916 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 367642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367642 -125.06317 -125.06317 41.98366 -15.05603 4.0481626 136.95885 -125.06317 0 367700 -125.06374 -125.06374 -0.75965482 3.5568761 3.9395027 -9.7753432 -125.06374 0 367800 -125.06376 -125.06376 -0.006466005 0.00049321784 -0.011131024 -0.0087602086 -125.06376 0 367900 -125.06376 -125.06376 -0.014277392 0.033216052 -0.066547668 -0.009500559 -125.06376 0 368000 -125.06376 -125.06376 -0.012038168 -0.012524427 -0.0060663906 -0.017523685 -125.06376 0 368100 -125.06376 -125.06376 5.0213385e-05 0.0012606973 -0.00074732106 -0.00036273606 -125.06376 0 368200 -125.06376 -125.06376 -0.000167158 -0.00026785958 -9.8484134e-05 -0.00013513029 -125.06376 0 368300 -125.06376 -125.06376 9.1243115e-06 4.1778885e-05 3.0250729e-05 -4.4656679e-05 -125.06376 0 368400 -125.06376 -125.06376 6.5938492e-08 5.4544196e-08 7.2164338e-08 7.1106941e-08 -125.06376 0 368486 -125.06376 -125.06376 -1.2423412e-09 1.0531637e-09 -3.797518e-09 -9.8266932e-10 -125.06376 0 Loop time of 1.71777 on 1 procs for 844 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 = -125.063169418 -125.063758132 -125.063758132 Force two-norm initial, final = 0.348334 1.07505e-11 Force max component initial, final = 0.339102 9.40364e-12 Final line search alpha, max atom move = 1 9.40364e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 81.27 Neigh | 0.067508 | 0.067508 | 0.067508 | 0.0 | 3.93 Comm | 0.059487 | 0.059487 | 0.059487 | 0.0 | 3.46 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1935 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 368486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368486 -125.05397 -125.05397 25.028752 -2.832062 5.0762004 72.842118 -125.05397 0 368500 -125.0541 -125.0541 1.8402253 1.2419719 1.3051294 2.9735746 -125.0541 0 368600 -125.05413 -125.05413 0.38025097 0.18421929 0.51998181 0.4365518 -125.05413 0 368700 -125.05413 -125.05413 -0.0011671543 0.058981301 -0.015922881 -0.046559884 -125.05413 0 368800 -125.05413 -125.05413 -0.00018360014 0.031725749 -0.0087607114 -0.023515838 -125.05413 0 368900 -125.05413 -125.05413 0.0017763556 0.005035031 0.0076460722 -0.0073520366 -125.05413 0 369000 -125.05413 -125.05413 -0.00012393815 0.00091787469 -0.001146723 -0.00014296618 -125.05413 0 369100 -125.05413 -125.05413 2.8399381e-07 4.7233337e-07 5.9317983e-07 -2.1353176e-07 -125.05413 0 369200 -125.05413 -125.05413 -1.5830753e-08 -1.9542923e-08 -1.6722931e-08 -1.1226405e-08 -125.05413 0 369275 -125.05413 -125.05413 -1.0185497e-09 -1.8017968e-09 -2.4354058e-09 1.1815536e-09 -125.05413 0 Loop time of 1.53442 on 1 procs for 789 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 = -125.053973105 -125.054134744 -125.054134744 Force two-norm initial, final = 0.184438 9.98093e-12 Force max component initial, final = 0.180379 6.03124e-12 Final line search alpha, max atom move = 1 6.03124e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 84.24 Neigh | 0.040157 | 0.040157 | 0.040157 | 0.0 | 2.62 Comm | 0.047493 | 0.047493 | 0.047493 | 0.0 | 3.10 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.07 Other | | 0.1528 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 369275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369275 -125.05359 -125.05359 0.082652167 -1.9620378 -0.22247281 2.4324671 -125.05359 0 369300 -125.05359 -125.05359 0.021811423 -0.018669079 0.16238115 -0.078277799 -125.05359 0 369400 -125.05359 -125.05359 0.00041513568 -8.4978072e-05 0.0013510495 -2.0664377e-05 -125.05359 0 369478 -125.05359 -125.05359 4.6664182e-05 3.6353232e-05 0.00015072359 -4.7084275e-05 -125.05359 0 Loop time of 0.378985 on 1 procs for 203 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 = -125.0535872 -125.053587654 -125.053587654 Force two-norm initial, final = 0.00803965 5.03533e-07 Force max component initial, final = 0.00602401 3.73268e-07 Final line search alpha, max atom move = 1 3.73268e-07 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32972 | 0.32972 | 0.32972 | 0.0 | 87.00 Neigh | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.44 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.09 Other | | 0.03457 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 369478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369478 -125.06194 -125.06194 -18.104627 6.4800067 -1.9623897 -58.831499 -125.06194 0 369500 -125.06204 -125.06204 10.757365 3.7502281 15.573778 12.948088 -125.06204 0 369600 -125.06205 -125.06205 -0.022244721 -0.019003166 -0.034697316 -0.013033681 -125.06205 0 369700 -125.06205 -125.06205 -0.00011957147 -0.00023199817 0.00036870759 -0.00049542383 -125.06205 0 369800 -125.06205 -125.06205 -9.6053424e-06 0.00013471958 -3.4829547e-05 -0.00012870606 -125.06205 0 369900 -125.06205 -125.06205 -4.8314547e-08 -2.8124738e-07 1.5201842e-07 -1.5714681e-08 -125.06205 0 370000 -125.06205 -125.06205 -4.2154567e-10 2.4004158e-10 -1.7554606e-09 2.5078204e-10 -125.06205 0 370035 -125.06205 -125.06205 3.8776745e-09 -8.4274284e-10 3.6844931e-09 8.7912733e-09 -125.06205 0 Loop time of 1.42384 on 1 procs for 557 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 = -125.061939755 -125.062054994 -125.062054994 Force two-norm initial, final = 0.149683 2.47282e-11 Force max component initial, final = 0.145697 2.17716e-11 Final line search alpha, max atom move = 1 2.17716e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 81.44 Neigh | 0.056928 | 0.056928 | 0.056928 | 0.0 | 4.00 Comm | 0.046921 | 0.046921 | 0.046921 | 0.0 | 3.30 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.10 Other | | 0.1588 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 370035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370035 -125.07913 -125.07913 -36.30167 14.313929 -2.6078166 -120.61112 -125.07913 0 370100 -125.07961 -125.07961 -1.2122495 -0.84477784 -1.2746769 -1.5172936 -125.07961 0 370200 -125.07962 -125.07962 0.069079982 0.0039201621 0.021674586 0.1816452 -125.07962 0 370300 -125.07962 -125.07962 -0.034875142 -0.062353638 -0.056745857 0.014474069 -125.07962 0 370400 -125.07962 -125.07962 0.05687628 0.021534918 0.11022673 0.038867194 -125.07962 0 370500 -125.07962 -125.07962 1.8761167e-05 -3.2491003e-05 -3.6876359e-05 0.00012565086 -125.07962 0 370600 -125.07962 -125.07962 2.8137654e-05 2.6447098e-05 3.5617622e-05 2.2348241e-05 -125.07962 0 370700 -125.07962 -125.07962 -5.2115784e-07 -1.146975e-07 -7.0957016e-07 -7.3920586e-07 -125.07962 0 370750 -125.07962 -125.07962 3.976268e-08 9.8028185e-09 6.9824373e-08 3.9660849e-08 -125.07962 0 Loop time of 1.37678 on 1 procs for 715 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 = -125.079130563 -125.079622834 -125.079622834 Force two-norm initial, final = 0.307025 2.00686e-10 Force max component initial, final = 0.298675 1.72888e-10 Final line search alpha, max atom move = 1 1.72888e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 75.92 Neigh | 0.097166 | 0.097166 | 0.097166 | 0.0 | 7.06 Comm | 0.077618 | 0.077618 | 0.077618 | 0.0 | 5.64 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1557 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 370750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370750 -125.10536 -125.10536 -57.513253 15.562656 -6.0572201 -182.04519 -125.10536 0 370800 -125.10644 -125.10644 5.0473464 21.081106 -5.2832225 -0.65584479 -125.10644 0 370900 -125.1065 -125.1065 -0.57914542 1.3794628 -0.99409138 -2.1228077 -125.1065 0 371000 -125.1065 -125.1065 -0.49000189 -1.1227042 -0.34260551 -0.0046959745 -125.1065 0 371100 -125.1065 -125.1065 0.10597221 0.1671685 0.38582027 -0.23507214 -125.1065 0 371200 -125.1065 -125.1065 -0.0028272833 -0.003414371 -0.0029969705 -0.0020705083 -125.1065 0 371300 -125.1065 -125.1065 0.00034630752 0.00046733001 0.00027710709 0.00029448545 -125.1065 0 371400 -125.1065 -125.1065 -1.3342281e-07 -8.2906882e-07 1.0891122e-06 -6.6031182e-07 -125.1065 0 371483 -125.1065 -125.1065 7.1907344e-08 1.5193962e-07 1.1586765e-07 -5.2085234e-08 -125.1065 0 Loop time of 1.52315 on 1 procs for 733 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 = -125.105360628 -125.106500365 -125.106500365 Force two-norm initial, final = 0.462006 5.17808e-10 Force max component initial, final = 0.450747 3.76121e-10 Final line search alpha, max atom move = 1 3.76121e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 76.79 Neigh | 0.1567 | 0.1567 | 0.1567 | 0.0 | 10.29 Comm | 0.051268 | 0.051268 | 0.051268 | 0.0 | 3.37 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.07 Other | | 0.1443 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 371483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371483 -125.14095 -125.14095 -76.491877 20.513557 -8.7295136 -241.25967 -125.14095 0 371500 -125.14269 -125.14269 3.1757725 5.5366265 1.5164047 2.4742864 -125.14269 0 371600 -125.14298 -125.14298 -0.98490292 -2.8613239 -1.4310462 1.3376614 -125.14298 0 371700 -125.14299 -125.14299 -0.32317299 0.69328988 0.54191658 -2.2047254 -125.14299 0 371800 -125.14299 -125.14299 -0.4158422 -0.15000808 -1.0283769 -0.069141655 -125.14299 0 371900 -125.14299 -125.14299 0.065494499 0.096460659 0.069044578 0.03097826 -125.14299 0 372000 -125.14299 -125.14299 -0.013249864 -0.013426593 0.012873296 -0.039196294 -125.14299 0 372100 -125.14299 -125.14299 0.00011193002 0.0002348627 -8.1132265e-05 0.00018205961 -125.14299 0 372189 -125.14299 -125.14299 -3.9364087e-06 -3.9396524e-06 -3.8617067e-06 -4.0078669e-06 -125.14299 0 Loop time of 1.14773 on 1 procs for 706 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 = -125.140949267 -125.142993707 -125.142993707 Force two-norm initial, final = 0.612323 1.6914e-08 Force max component initial, final = 0.597239 9.92147e-09 Final line search alpha, max atom move = 1 9.92147e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90751 | 0.90751 | 0.90751 | 0.0 | 79.07 Neigh | 0.084074 | 0.084074 | 0.084074 | 0.0 | 7.33 Comm | 0.045065 | 0.045065 | 0.045065 | 0.0 | 3.93 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.14 Other | | 0.1093 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 372189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372189 -125.1862 -125.1862 -94.805477 23.670766 -9.5260555 -298.56114 -125.1862 0 372200 -125.18878 -125.18878 2.1398129 2.2524351 -0.048270365 4.2152739 -125.18878 0 372300 -125.18936 -125.18936 -2.280741 -4.129487 -0.70285585 -2.0098802 -125.18936 0 372400 -125.1894 -125.1894 -0.24179808 -0.55090601 0.083940913 -0.25842913 -125.1894 0 372500 -125.1894 -125.1894 -0.10993311 -0.80583566 1.176395 -0.7003587 -125.1894 0 372600 -125.1894 -125.1894 0.0011994576 0.00064017777 -0.0074360078 0.010394203 -125.1894 0 372624 -125.1894 -125.1894 -0.00023288384 0.00061548188 0.00056226679 -0.0018764002 -125.1894 0 Loop time of 1.53822 on 1 procs for 435 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.186203921 -125.189403593 -125.189403593 Force two-norm initial, final = 0.757314 1.14076e-05 Force max component initial, final = 0.738885 4.64376e-06 Final line search alpha, max atom move = 1 4.64376e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 73.51 Neigh | 0.22533 | 0.22533 | 0.22533 | 0.0 | 14.65 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 3.04 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.1343 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 117 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 : 372624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372624 -125.24139 -125.24139 -113.87367 24.311772 -12.275582 -353.65721 -125.24139 0 372700 -125.24586 -125.24586 -5.5802868 -26.67843 -4.2233566 14.160926 -125.24586 0 372800 -125.24597 -125.24597 -0.96274527 -0.86094991 -2.6250117 0.59772577 -125.24597 0 372900 -125.24597 -125.24597 -0.048653057 -0.16785455 0.2676098 -0.24571442 -125.24597 0 373000 -125.24597 -125.24597 0.99808287 0.55589284 1.0058071 1.4325487 -125.24597 0 373100 -125.24597 -125.24597 0.0051140787 -0.0082838739 0.13004033 -0.10641422 -125.24597 0 373200 -125.24597 -125.24597 -0.00041374235 0.010409641 -0.0020757038 -0.0095751647 -125.24597 0 373300 -125.24597 -125.24597 -0.0005720239 -0.00057144025 0.0004815837 -0.0016262152 -125.24597 0 373400 -125.24597 -125.24597 3.8754637e-07 4.2885576e-07 3.5757828e-07 3.7620506e-07 -125.24597 0 373428 -125.24597 -125.24597 -2.8236798e-09 -7.3653768e-09 3.0388734e-09 -4.144536e-09 -125.24597 0 Loop time of 1.64708 on 1 procs for 804 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 = -125.241385362 -125.245970017 -125.245970017 Force two-norm initial, final = 0.896451 2.54125e-10 Force max component initial, final = 0.874938 5.4937e-11 Final line search alpha, max atom move = 1 5.4937e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 71.78 Neigh | 0.23745 | 0.23745 | 0.23745 | 0.0 | 14.42 Comm | 0.083707 | 0.083707 | 0.083707 | 0.0 | 5.08 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.09 Other | | 0.1419 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373428 -125.30657 -125.30657 -131.53979 23.164707 -14.249985 -403.53408 -125.30657 0 373500 -125.31256 -125.31256 10.044769 28.189362 17.034325 -15.08938 -125.31256 0 373600 -125.31267 -125.31267 0.30028595 2.0117896 0.85676533 -1.9676971 -125.31267 0 373700 -125.31268 -125.31268 0.72994381 0.87815192 0.3668255 0.944854 -125.31268 0 373800 -125.31268 -125.31268 -0.03227038 -0.033253056 -0.02433929 -0.039218794 -125.31268 0 373900 -125.31268 -125.31268 0.0056991731 0.02310741 -0.018833015 0.012823124 -125.31268 0 374000 -125.31268 -125.31268 0.0038887369 0.0042466357 0.0077526293 -0.00033305437 -125.31268 0 374100 -125.31268 -125.31268 -0.00029614858 -0.0039450894 0.0013598418 0.0016968019 -125.31268 0 374200 -125.31268 -125.31268 -2.5492844e-05 -1.7618299e-05 -1.313535e-05 -4.5724884e-05 -125.31268 0 374300 -125.31268 -125.31268 -2.1710128e-07 4.8404201e-07 -8.9801597e-07 -2.3732988e-07 -125.31268 0 374400 -125.31268 -125.31268 1.6261302e-09 3.7346111e-09 4.0522483e-09 -2.9084686e-09 -125.31268 0 374427 -125.31268 -125.31268 -1.5372818e-09 -7.9238297e-10 -2.2089214e-09 -1.6105409e-09 -125.31268 0 Loop time of 2.3671 on 1 procs for 999 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 = -125.30657141 -125.312677785 -125.312677785 Force two-norm initial, final = 1.02223 8.14985e-12 Force max component initial, final = 0.997926 5.46036e-12 Final line search alpha, max atom move = 1 5.46036e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8225 | 1.8225 | 1.8225 | 0.0 | 76.99 Neigh | 0.18674 | 0.18674 | 0.18674 | 0.0 | 7.89 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 5.56 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.06 Other | | 0.2245 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374427 -125.3811 -125.3811 -148.62043 19.350298 -12.646318 -452.56528 -125.3811 0 374500 -125.38856 -125.38856 4.8009549 22.659845 3.047963 -11.304943 -125.38856 0 374600 -125.38875 -125.38875 -0.6659182 -0.61911631 -0.025940537 -1.3526978 -125.38875 0 374700 -125.38875 -125.38875 -0.055169429 -0.09502762 -0.083598371 0.013117703 -125.38875 0 374800 -125.38875 -125.38875 0.0095580901 -0.0016254339 0.014163367 0.016136337 -125.38875 0 374900 -125.38875 -125.38875 0.037818263 0.027473471 0.058406753 0.027574564 -125.38875 0 375000 -125.38875 -125.38875 0.064700111 0.062056684 0.040698172 0.091345475 -125.38875 0 375100 -125.38875 -125.38875 0.0034163328 0.0012922607 0.0070763666 0.0018803712 -125.38875 0 375200 -125.38875 -125.38875 -0.00045480148 0.0046328226 -0.0061163532 0.00011912624 -125.38875 0 375300 -125.38875 -125.38875 -0.00064322581 0.0017633852 -0.0022712836 -0.001421779 -125.38875 0 375400 -125.38875 -125.38875 -0.001027329 -0.0014054021 -0.00098634025 -0.00069024458 -125.38875 0 375500 -125.38875 -125.38875 0.00020919546 0.00018601892 0.00021005336 0.0002315141 -125.38875 0 375600 -125.38875 -125.38875 1.0668113e-08 -9.1825127e-08 5.2623725e-08 7.1205742e-08 -125.38875 0 375700 -125.38875 -125.38875 9.8770538e-10 5.4691098e-10 9.95767e-10 1.4204382e-09 -125.38875 0 375732 -125.38875 -125.38875 1.6099885e-09 2.8920672e-09 1.8936215e-09 4.4276921e-11 -125.38875 0 Loop time of 3.00238 on 1 procs for 1305 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.381098777 -125.38875477 -125.38875477 Force two-norm initial, final = 1.14463 8.70356e-12 Force max component initial, final = 1.11866 7.14436e-12 Final line search alpha, max atom move = 1 7.14436e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3794 | 2.3794 | 2.3794 | 0.0 | 79.25 Neigh | 0.11358 | 0.11358 | 0.11358 | 0.0 | 3.78 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 4.24 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.06 Other | | 0.3797 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 115 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 : 375732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375732 -125.46318 -125.46318 -156.1356 13.154087 -10.318506 -471.24238 -125.46318 0 375800 -125.47154 -125.47154 1.9729539 -3.2929072 0.4776946 8.7340744 -125.47154 0 375900 -125.47189 -125.47189 0.2989054 -1.5775002 1.0621088 1.4121076 -125.47189 0 376000 -125.47189 -125.47189 -0.59925916 0.18756105 0.24153837 -2.2268769 -125.47189 0 376100 -125.47189 -125.47189 0.12002884 0.13924637 0.048114385 0.17272578 -125.47189 0 376200 -125.47189 -125.47189 -0.02940585 -0.016021786 -0.033845904 -0.038349861 -125.47189 0 376300 -125.47189 -125.47189 -0.0010779314 0.00012036987 -0.00025429233 -0.0030998717 -125.47189 0 376391 -125.47189 -125.47189 0.00022956377 0.00029341987 0.00022922694 0.0001660445 -125.47189 0 Loop time of 1.92689 on 1 procs for 659 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 = -125.463182603 -125.47189028 -125.47189028 Force two-norm initial, final = 1.19209 1.01017e-06 Force max component initial, final = 1.16423 7.24449e-07 Final line search alpha, max atom move = 1 7.24449e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 74.50 Neigh | 0.2648 | 0.2648 | 0.2648 | 0.0 | 13.74 Comm | 0.073758 | 0.073758 | 0.073758 | 0.0 | 3.83 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.05 Other | | 0.1516 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 126 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 : 376391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376391 -125.54867 -125.54867 -158.33091 3.3708076 -5.3517364 -473.01182 -125.54867 0 376400 -125.55525 -125.55525 237.09347 139.91142 224.66422 346.70478 -125.55525 0 376500 -125.55758 -125.55758 -1.9755331 -3.777448 0.92890751 -3.0780587 -125.55758 0 376600 -125.55763 -125.55763 -0.157901 -0.2667057 0.022371559 -0.22936887 -125.55763 0 376700 -125.55763 -125.55763 -0.37330709 -0.59656513 0.17354974 -0.69690589 -125.55763 0 376800 -125.55763 -125.55763 0.084950428 0.084365172 0.067800504 0.10268561 -125.55763 0 376900 -125.55763 -125.55763 -0.16505917 -0.263504 -0.1341202 -0.097553307 -125.55763 0 377000 -125.55763 -125.55763 -0.047608908 -0.07381701 -0.037139322 -0.031870393 -125.55763 0 377100 -125.55763 -125.55763 0.00045071314 0.0048033066 -0.011332704 0.0078815373 -125.55763 0 377200 -125.55763 -125.55763 -1.308156e-06 -1.1086435e-05 2.7313546e-06 4.4306124e-06 -125.55763 0 377300 -125.55763 -125.55763 -2.3077162e-07 -1.7873091e-06 1.7317882e-06 -6.3679399e-07 -125.55763 0 377400 -125.55763 -125.55763 2.2971562e-08 9.575999e-09 3.0609242e-08 2.8729445e-08 -125.55763 0 377440 -125.55763 -125.55763 1.6933062e-11 1.7330981e-09 7.4318652e-10 -2.4254855e-09 -125.55763 0 Loop time of 2.59512 on 1 procs for 1049 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 = -125.548670932 -125.557632015 -125.557632015 Force two-norm initial, final = 1.19617 7.9368e-12 Force max component initial, final = 1.16799 5.98955e-12 Final line search alpha, max atom move = 1 5.98955e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9725 | 1.9725 | 1.9725 | 0.0 | 76.01 Neigh | 0.21765 | 0.21765 | 0.21765 | 0.0 | 8.39 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 4.61 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.06 Other | | 0.2835 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48699 ave 48699 max 48699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48699 Ave neighs/atom = 419.819 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377440 -125.63076 -125.63076 -149.44728 -11.722112 2.1151736 -438.73491 -125.63076 0 377500 -125.63823 -125.63823 -27.068373 -9.9228807 -73.997757 2.7155177 -125.63823 0 377600 -125.63851 -125.63851 -0.81378708 -1.5347773 -0.78771994 -0.11886397 -125.63851 0 377700 -125.63853 -125.63853 -0.073988425 0.32358235 -0.49922829 -0.04631933 -125.63853 0 377800 -125.63853 -125.63853 -0.2629168 -0.11135069 -0.40246738 -0.27493232 -125.63853 0 377900 -125.63853 -125.63853 0.01245399 0.00010179412 -0.0087222702 0.045982445 -125.63853 0 378000 -125.63853 -125.63853 0.0053026559 0.0052310216 0.0088170901 0.0018598561 -125.63853 0 378100 -125.63853 -125.63853 0.00022423086 0.0025283314 0.00096469961 -0.0028203384 -125.63853 0 378200 -125.63853 -125.63853 -0.0010680357 -0.00094186866 -0.00083521033 -0.0014270282 -125.63853 0 378300 -125.63853 -125.63853 -8.5345167e-06 -1.3094899e-05 -1.451145e-05 2.0027983e-06 -125.63853 0 378400 -125.63853 -125.63853 -4.2115227e-07 -3.7349981e-07 -5.0215372e-07 -3.878033e-07 -125.63853 0 378413 -125.63853 -125.63853 7.6745378e-08 4.6786304e-07 -2.9414232e-07 5.651542e-08 -125.63853 0 Loop time of 2.03877 on 1 procs for 973 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 = -125.630757615 -125.638530276 -125.638530276 Force two-norm initial, final = 1.10994 1.56403e-09 Force max component initial, final = 1.08278 1.154e-09 Final line search alpha, max atom move = 1 1.154e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5714 | 1.5714 | 1.5714 | 0.0 | 77.07 Neigh | 0.19646 | 0.19646 | 0.19646 | 0.0 | 9.64 Comm | 0.076364 | 0.076364 | 0.076364 | 0.0 | 3.75 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.07 Other | | 0.1929 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378413 -125.69896 -125.69896 -121.59378 -30.683484 18.065323 -352.16319 -125.69896 0 378500 -125.70384 -125.70384 2.1824554 0.58109061 5.4554298 0.51084587 -125.70384 0 378600 -125.70397 -125.70397 -1.0976665 -1.2762447 -1.3227703 -0.69398441 -125.70397 0 378700 -125.70397 -125.70397 -0.13342017 -2.2619331 1.2085095 0.65316313 -125.70397 0 378800 -125.70397 -125.70397 -0.012218183 -0.0087050259 -0.0094114325 -0.018538091 -125.70397 0 378900 -125.70397 -125.70397 0.0014845679 0.00076865935 0.0019855334 0.0016995108 -125.70397 0 379000 -125.70397 -125.70397 1.3493392e-06 2.9516583e-06 6.5613565e-06 -5.4649971e-06 -125.70397 0 379100 -125.70397 -125.70397 -5.1557048e-06 -2.7750117e-06 -5.8802767e-06 -6.811826e-06 -125.70397 0 379200 -125.70397 -125.70397 1.5336122e-07 3.0323384e-07 5.086141e-08 1.0598841e-07 -125.70397 0 379217 -125.70397 -125.70397 -3.413287e-08 -4.6457593e-08 -2.7758199e-08 -2.8182818e-08 -125.70397 0 Loop time of 1.89297 on 1 procs for 804 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 = -125.69896025 -125.703969795 -125.703969795 Force two-norm initial, final = 0.895237 1.66926e-10 Force max component initial, final = 0.868721 1.14553e-10 Final line search alpha, max atom move = 1 1.14553e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 72.33 Neigh | 0.2546 | 0.2546 | 0.2546 | 0.0 | 13.45 Comm | 0.080677 | 0.080677 | 0.080677 | 0.0 | 4.26 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0077131 | 0.0077131 | 0.0077131 | 0.0 | 0.41 Other | | 0.1805 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 Neighbor list builds = 172 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379217 -125.74111 -125.74111 -74.2481 -49.157827 36.302319 -209.88879 -125.74111 0 379300 -125.74284 -125.74284 -2.7154451 -2.7642815 -3.6876257 -1.6944281 -125.74284 0 379400 -125.74286 -125.74286 0.035443977 0.1396275 0.021615813 -0.054911376 -125.74286 0 379500 -125.74286 -125.74286 -0.036850153 -0.2490952 -0.41859843 0.55714317 -125.74286 0 379600 -125.74286 -125.74286 -0.029987944 -0.014880213 -0.035270765 -0.039812855 -125.74286 0 379700 -125.74286 -125.74286 0.0051930453 0.025794907 0.0017456837 -0.011961455 -125.74286 0 379800 -125.74286 -125.74286 0.0001357952 0.00012938973 0.00017393721 0.00010405867 -125.74286 0 379900 -125.74286 -125.74286 9.7631955e-06 5.0214624e-06 3.4828441e-06 2.078528e-05 -125.74286 0 380000 -125.74286 -125.74286 -4.5261384e-09 -6.1013779e-09 7.4309042e-10 -8.2201277e-09 -125.74286 0 380044 -125.74286 -125.74286 -1.0833551e-08 2.5850237e-09 -6.995834e-09 -2.8089841e-08 -125.74286 0 Loop time of 1.99272 on 1 procs for 827 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 = -125.741112022 -125.742863416 -125.742863416 Force two-norm initial, final = 0.552184 7.26614e-11 Force max component initial, final = 0.517569 6.92709e-11 Final line search alpha, max atom move = 1 6.92709e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 77.89 Neigh | 0.14789 | 0.14789 | 0.14789 | 0.0 | 7.42 Comm | 0.05118 | 0.05118 | 0.05118 | 0.0 | 2.57 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.06 Other | | 0.2401 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 96 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 : 380044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380044 -125.74886 -125.74886 -15.4241 -68.192104 55.321291 -33.401487 -125.74886 0 380100 -125.74891 -125.74891 -0.61291236 -3.7140825 3.3389145 -1.4635691 -125.74891 0 380200 -125.74891 -125.74891 -0.0042109531 -0.0038239041 -0.0043666721 -0.0044422832 -125.74891 0 380300 -125.74891 -125.74891 -0.0019374882 -0.002932143 -0.002958063 7.7741306e-05 -125.74891 0 380400 -125.74891 -125.74891 -0.001307314 0.015874495 -0.016096883 -0.0036995544 -125.74891 0 380500 -125.74891 -125.74891 -2.8081352e-05 0.00012698008 -4.2138781e-05 -0.00016908535 -125.74891 0 380600 -125.74891 -125.74891 -7.8117536e-05 -0.00010989024 -4.3490489e-05 -8.0971882e-05 -125.74891 0 380700 -125.74891 -125.74891 -1.1310573e-06 1.4384958e-06 -1.2775009e-05 7.9433409e-06 -125.74891 0 380800 -125.74891 -125.74891 6.4814758e-10 6.8922375e-10 -1.4809793e-09 2.7361983e-09 -125.74891 0 380856 -125.74891 -125.74891 1.0853005e-08 2.226933e-08 -6.4536013e-10 1.0935046e-08 -125.74891 0 Loop time of 1.29923 on 1 procs for 812 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 = -125.748859427 -125.748914912 -125.748914912 Force two-norm initial, final = 0.232325 6.14571e-11 Force max component initial, final = 0.168122 5.49071e-11 Final line search alpha, max atom move = 1 5.49071e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1034 | 1.1034 | 1.1034 | 0.0 | 84.93 Neigh | 0.019034 | 0.019034 | 0.019034 | 0.0 | 1.47 Comm | 0.046561 | 0.046561 | 0.046561 | 0.0 | 3.58 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.09 Other | | 0.1288 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 380856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380856 -125.72368 -125.72368 48.7979 -73.017173 72.646266 146.76461 -125.72368 0 380900 -125.72443 -125.72443 -7.3888348 -7.8746576 -7.3636517 -6.9281952 -125.72443 0 381000 -125.72448 -125.72448 -1.2903493 -2.5837033 0.77693858 -2.0642832 -125.72448 0 381100 -125.72448 -125.72448 0.14833322 -0.016431643 0.48214552 -0.020714227 -125.72448 0 381200 -125.72448 -125.72448 0.16721589 0.24475241 0.003473069 0.2534222 -125.72448 0 381300 -125.72448 -125.72448 0.16181939 0.22114389 0.11970376 0.14461052 -125.72448 0 381400 -125.72448 -125.72448 5.3699337e-05 -0.00045733189 -0.001982994 0.0026014239 -125.72448 0 381500 -125.72448 -125.72448 2.7074355e-05 0.00055588394 -6.1741415e-05 -0.00041291947 -125.72448 0 381600 -125.72448 -125.72448 3.2468725e-05 -0.00085545056 1.1543908e-05 0.00094131283 -125.72448 0 381700 -125.72448 -125.72448 -4.7522547e-08 -1.1063545e-06 8.6989994e-07 9.3886883e-08 -125.72448 0 381800 -125.72448 -125.72448 5.0077098e-09 2.2671614e-09 6.0935914e-09 6.6623764e-09 -125.72448 0 381900 -125.72448 -125.72448 -2.0000441e-09 -1.5736742e-09 -1.6151983e-09 -2.8112598e-09 -125.72448 0 381918 -125.72448 -125.72448 -4.04182e-10 -1.6883223e-10 -4.2044286e-10 -6.232709e-10 -125.72448 0 Loop time of 1.85704 on 1 procs for 1062 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 = -125.723679701 -125.724480871 -125.724480871 Force two-norm initial, final = 0.449849 3.22141e-12 Force max component initial, final = 0.361821 1.53649e-12 Final line search alpha, max atom move = 1 1.53649e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 81.02 Neigh | 0.066203 | 0.066203 | 0.066203 | 0.0 | 3.56 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 3.37 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.07 Other | | 0.2222 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 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 : 381918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381918 -125.67606 -125.67606 93.869572 -78.122007 81.666387 278.06433 -125.67606 0 382000 -125.67871 -125.67871 -2.1205666 -5.1831537 -0.57779248 -0.60075368 -125.67871 0 382100 -125.67878 -125.67878 -0.60155932 -0.59507357 -2.1506275 0.94102305 -125.67878 0 382200 -125.67878 -125.67878 0.02899593 0.0057271907 -0.042310134 0.12357073 -125.67878 0 382300 -125.67878 -125.67878 0.005798736 -0.010164442 -0.047149387 0.074710037 -125.67878 0 382400 -125.67878 -125.67878 0.019527953 0.004520601 0.020557624 0.033505633 -125.67878 0 382500 -125.67878 -125.67878 0.00082427083 -0.00029590414 7.9553325e-05 0.0026891633 -125.67878 0 382600 -125.67878 -125.67878 -0.0033310325 -0.0050478942 -0.0029310724 -0.0020141309 -125.67878 0 382700 -125.67878 -125.67878 6.5204332e-07 2.6973239e-06 -6.4682055e-07 -9.4373428e-08 -125.67878 0 382800 -125.67878 -125.67878 4.5387335e-10 7.3527718e-10 -3.6354677e-10 9.8988965e-10 -125.67878 0 382805 -125.67878 -125.67878 -2.2996816e-10 -3.8431758e-10 -1.4698921e-09 1.1643052e-09 -125.67878 0 Loop time of 2.05983 on 1 procs for 887 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 = -125.676064205 -125.678779473 -125.678779473 Force two-norm initial, final = 0.756894 7.88467e-12 Force max component initial, final = 0.685602 3.62465e-12 Final line search alpha, max atom move = 1 3.62465e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 78.75 Neigh | 0.17015 | 0.17015 | 0.17015 | 0.0 | 8.26 Comm | 0.067018 | 0.067018 | 0.067018 | 0.0 | 3.25 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.06 Other | | 0.1992 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 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 : 382805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382805 -125.63072 -125.63072 97.593635 20.689627 -5.356321 277.4476 -125.63072 0 382900 -125.63333 -125.63333 -4.4704521 7.9715371 -11.681717 -9.7011764 -125.63333 0 383000 -125.63334 -125.63334 -0.13816052 -0.27579937 0.28735959 -0.42604177 -125.63334 0 383100 -125.63334 -125.63334 0.06327297 -0.0072846877 0.049852008 0.14725159 -125.63334 0 383200 -125.63334 -125.63334 -0.021913972 -0.033042853 0.0067115752 -0.039410639 -125.63334 0 383300 -125.63334 -125.63334 0.0010532344 -0.0051398321 0.0054424857 0.0028570495 -125.63334 0 383400 -125.63334 -125.63334 -4.523701e-06 2.2539103e-05 -2.6186956e-05 -9.9232501e-06 -125.63334 0 383500 -125.63334 -125.63334 3.2891962e-07 2.2245919e-07 1.9160243e-07 5.7269722e-07 -125.63334 0 383560 -125.63334 -125.63334 -3.9134981e-08 4.342937e-08 -5.9498975e-08 -1.0133534e-07 -125.63334 0 Loop time of 1.68485 on 1 procs for 755 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 = -125.630724138 -125.633342856 -125.633342856 Force two-norm initial, final = 0.703854 3.34453e-10 Force max component initial, final = 0.68425 2.49905e-10 Final line search alpha, max atom move = 1 2.49905e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 79.48 Neigh | 0.13029 | 0.13029 | 0.13029 | 0.0 | 7.73 Comm | 0.070606 | 0.070606 | 0.070606 | 0.0 | 4.19 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.06 Other | | 0.1437 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 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 : 383560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383560 -125.56823 -125.56823 130.7945 -63.619243 70.537648 385.46509 -125.56823 0 383600 -125.57285 -125.57285 -16.642205 3.74977 -37.341101 -16.335283 -125.57285 0 383700 -125.57308 -125.57308 0.59076617 -1.7085978 -2.9881421 6.4690385 -125.57308 0 383800 -125.57309 -125.57309 0.17520318 0.21023965 -0.32195298 0.63732287 -125.57309 0 383900 -125.57309 -125.57309 0.49427597 0.77774557 0.75546792 -0.050385594 -125.57309 0 384000 -125.57309 -125.57309 -0.002119508 -0.02812653 -0.01850607 0.040274075 -125.57309 0 384100 -125.57309 -125.57309 -0.072438748 -0.045652024 -0.041223505 -0.13044071 -125.57309 0 384200 -125.57309 -125.57309 -0.016278205 -0.019262918 -0.029069359 -0.00050233856 -125.57309 0 384300 -125.57309 -125.57309 0.0061908541 0.011592047 0.003012867 0.0039676481 -125.57309 0 384372 -125.57309 -125.57309 4.3739762e-07 -1.4803498e-06 -1.8658292e-06 4.6583719e-06 -125.57309 0 Loop time of 2.10339 on 1 procs for 812 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 = -125.568232019 -125.573086516 -125.573086516 Force two-norm initial, final = 1.00274 3.75357e-08 Force max component initial, final = 0.950891 1.14909e-08 Final line search alpha, max atom move = 1 1.14909e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6361 | 1.6361 | 1.6361 | 0.0 | 77.78 Neigh | 0.15924 | 0.15924 | 0.15924 | 0.0 | 7.57 Comm | 0.076827 | 0.076827 | 0.076827 | 0.0 | 3.65 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.05 Other | | 0.2299 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 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 : 384372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384372 -125.50869 -125.50869 131.65145 -57.61316 63.886293 388.68122 -125.50869 0 384400 -125.51302 -125.51302 -40.066164 -72.662824 -71.517497 23.98183 -125.51302 0 384500 -125.51351 -125.51351 -7.3885738 -3.6664906 -11.499445 -6.9997862 -125.51351 0 384600 -125.51353 -125.51353 0.18504132 0.74167597 0.13678515 -0.32333718 -125.51353 0 384700 -125.51353 -125.51353 -0.016270859 0.0048989438 0.051502675 -0.1052142 -125.51353 0 384800 -125.51353 -125.51353 -0.0045850634 0.0043568499 0.015320176 -0.033432216 -125.51353 0 384900 -125.51353 -125.51353 -8.2427047e-05 -0.00015167829 -3.8544969e-05 -5.7057883e-05 -125.51353 0 385000 -125.51353 -125.51353 -5.9253807e-08 -8.8331121e-08 -8.771002e-08 -1.7202805e-09 -125.51353 0 385100 -125.51353 -125.51353 -9.1254057e-08 -1.0313635e-07 -2.4431588e-07 7.369006e-08 -125.51353 0 385129 -125.51353 -125.51353 1.3918888e-08 -1.0873131e-08 1.2333506e-08 4.0296289e-08 -125.51353 0 Loop time of 2.37488 on 1 procs for 757 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 = -125.508685176 -125.513529048 -125.513529048 Force two-norm initial, final = 1.00544 1.08392e-10 Force max component initial, final = 0.959156 9.9435e-11 Final line search alpha, max atom move = 1 9.9435e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8589 | 1.8589 | 1.8589 | 0.0 | 78.27 Neigh | 0.19463 | 0.19463 | 0.19463 | 0.0 | 8.20 Comm | 0.089025 | 0.089025 | 0.089025 | 0.0 | 3.75 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.04 Other | | 0.2311 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385129 -125.45556 -125.45556 118.76926 -52.524751 54.670017 354.16252 -125.45556 0 385200 -125.45946 -125.45946 -11.027281 -0.97396467 -26.558946 -5.5489318 -125.45946 0 385300 -125.45956 -125.45956 1.6706843 0.16503795 3.5110123 1.3360027 -125.45956 0 385400 -125.45956 -125.45956 0.24167239 0.59862661 0.1637761 -0.037385545 -125.45956 0 385500 -125.45956 -125.45956 -0.18068956 -0.33143385 -0.35463144 0.1439966 -125.45956 0 385600 -125.45956 -125.45956 -0.192151 -0.10160419 -0.16699412 -0.30785469 -125.45956 0 385700 -125.45956 -125.45956 -0.10409799 -0.015309729 -0.063517676 -0.23346657 -125.45956 0 385800 -125.45956 -125.45956 -0.13638721 -0.16656793 -0.19177011 -0.050823574 -125.45956 0 385900 -125.45956 -125.45956 0.00079736417 0.011366986 0.0024730707 -0.011447964 -125.45956 0 386000 -125.45956 -125.45956 2.6768468e-05 1.2349943e-05 6.3969185e-06 6.1558542e-05 -125.45956 0 386100 -125.45956 -125.45956 2.5728364e-05 -6.4436215e-06 5.9823642e-05 2.3805072e-05 -125.45956 0 386200 -125.45956 -125.45956 -3.6433871e-08 -5.2105205e-08 -2.2093508e-07 1.6373867e-07 -125.45956 0 386300 -125.45956 -125.45956 -6.0038982e-10 -6.4326591e-10 1.6263346e-09 -2.7842382e-09 -125.45956 0 386310 -125.45956 -125.45956 -1.2512793e-08 -1.4927872e-08 -1.0626836e-08 -1.1983671e-08 -125.45956 0 Loop time of 3.0921 on 1 procs for 1181 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 = -125.455562471 -125.459564109 -125.459564109 Force two-norm initial, final = 0.914915 5.4201e-11 Force max component initial, final = 0.874289 3.68665e-11 Final line search alpha, max atom move = 1 3.68665e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.448 | 2.448 | 2.448 | 0.0 | 79.17 Neigh | 0.23884 | 0.23884 | 0.23884 | 0.0 | 7.72 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 3.30 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.05 Other | | 0.3012 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 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 : 386310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386310 -125.41085 -125.41085 102.45873 -40.685533 45.267768 302.79394 -125.41085 0 386400 -125.41373 -125.41373 2.0674601 2.5455137 2.5105298 1.1463368 -125.41373 0 386500 -125.41377 -125.41377 -0.87616179 -0.1266847 -1.4303086 -1.0714921 -125.41377 0 386600 -125.41377 -125.41377 0.23890166 0.10718908 0.065866604 0.5436493 -125.41377 0 386700 -125.41377 -125.41377 -0.03613699 -0.097443333 0.0070753258 -0.018042964 -125.41377 0 386800 -125.41377 -125.41377 -0.030352934 -0.022791418 -0.018397158 -0.049870227 -125.41377 0 386900 -125.41377 -125.41377 -0.041243593 -0.013303798 -0.14598573 0.035558748 -125.41377 0 387000 -125.41377 -125.41377 -0.019888441 -0.020568797 -0.0040195244 -0.035077003 -125.41377 0 387100 -125.41377 -125.41377 0.0015710286 0.018710118 -0.0087498037 -0.005247228 -125.41377 0 387200 -125.41377 -125.41377 0.00040503197 0.0028549046 -0.0014843891 -0.00015541958 -125.41377 0 387300 -125.41377 -125.41377 2.8608656e-06 3.7655552e-05 5.4972407e-07 -2.9622679e-05 -125.41377 0 387316 -125.41377 -125.41377 1.1454788e-07 3.6583632e-07 3.1636423e-07 -3.385569e-07 -125.41377 0 Loop time of 2.77757 on 1 procs for 1006 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 = -125.410846479 -125.413768867 -125.413768867 Force two-norm initial, final = 0.780162 1.17236e-08 Force max component initial, final = 0.747728 2.4395e-09 Final line search alpha, max atom move = 1 2.4395e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2105 | 2.2105 | 2.2105 | 0.0 | 79.58 Neigh | 0.16148 | 0.16148 | 0.16148 | 0.0 | 5.81 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 4.28 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.05 Other | | 0.2852 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387316 -125.37561 -125.37561 80.044222 -34.159614 34.406075 239.88621 -125.37561 0 387400 -125.37743 -125.37743 -16.666206 -18.390735 -14.532371 -17.075511 -125.37743 0 387500 -125.37746 -125.37746 0.19236108 0.039755936 0.20127318 0.33605413 -125.37746 0 387600 -125.37746 -125.37746 0.038742551 0.088298868 0.055296709 -0.027367924 -125.37746 0 387700 -125.37746 -125.37746 0.013756188 0.054485192 -0.037865975 0.024649346 -125.37746 0 387800 -125.37746 -125.37746 0.0022607862 0.0011983365 0.0036278537 0.0019561683 -125.37746 0 387900 -125.37746 -125.37746 -0.00010987887 -6.045745e-05 -0.00014837994 -0.00012079922 -125.37746 0 388000 -125.37746 -125.37746 -2.9178217e-08 3.3217132e-08 2.367145e-07 -3.5746628e-07 -125.37746 0 388072 -125.37746 -125.37746 4.1985651e-07 4.9001235e-07 1.7509614e-07 5.9446102e-07 -125.37746 0 Loop time of 2.19853 on 1 procs for 756 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.375611007 -125.377460694 -125.377460694 Force two-norm initial, final = 0.618205 2.01492e-09 Force max component initial, final = 0.592556 1.46839e-09 Final line search alpha, max atom move = 1 1.46839e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7019 | 1.7019 | 1.7019 | 0.0 | 77.41 Neigh | 0.1764 | 0.1764 | 0.1764 | 0.0 | 8.02 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 5.25 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.2035 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 73 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 : 388072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388072 -125.35019 -125.35019 57.624095 -26.237821 24.825359 174.28475 -125.35019 0 388100 -125.35108 -125.35108 -6.3419278 4.4408197 -18.649892 -4.8167109 -125.35108 0 388200 -125.35117 -125.35117 -1.6436711 -3.9658794 -3.9536798 2.988546 -125.35117 0 388300 -125.35117 -125.35117 -0.14226279 -0.34695375 0.20439227 -0.28422691 -125.35117 0 388400 -125.35117 -125.35117 -0.01796869 -0.017413771 0.0029641095 -0.03945641 -125.35117 0 388500 -125.35117 -125.35117 0.0018897181 0.0055738891 0.010526129 -0.010430864 -125.35117 0 388600 -125.35117 -125.35117 -5.5308513e-05 -0.00014852205 -8.2516646e-05 6.5113155e-05 -125.35117 0 388700 -125.35117 -125.35117 2.0288282e-06 2.7397573e-06 3.9598248e-06 -6.1309741e-07 -125.35117 0 388775 -125.35117 -125.35117 -8.0585178e-08 -1.0791223e-07 -1.5543602e-08 -1.182997e-07 -125.35117 0 Loop time of 1.29763 on 1 procs for 703 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 = -125.350194893 -125.351174494 -125.351174494 Force two-norm initial, final = 0.449436 4.02818e-10 Force max component initial, final = 0.430612 2.92285e-10 Final line search alpha, max atom move = 1 2.92285e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 78.38 Neigh | 0.10084 | 0.10084 | 0.10084 | 0.0 | 7.77 Comm | 0.051481 | 0.051481 | 0.051481 | 0.0 | 3.97 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.08 Other | | 0.1269 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 388775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388775 -125.33482 -125.33482 34.452104 -14.338974 13.927082 103.7682 -125.33482 0 388800 -125.33513 -125.33513 1.5987178 2.0808716 2.0553299 0.65995179 -125.33513 0 388900 -125.33518 -125.33518 0.15308653 0.25770244 0.26868369 -0.067126548 -125.33518 0 389000 -125.33518 -125.33518 -0.031067624 0.014431235 -0.090007847 -0.017626261 -125.33518 0 389100 -125.33518 -125.33518 -0.13207887 -0.1274167 -0.074971706 -0.19384819 -125.33518 0 389200 -125.33518 -125.33518 -0.010734238 -0.0075003331 -0.024617221 -8.5159332e-05 -125.33518 0 389300 -125.33518 -125.33518 0.0015349665 0.0042771582 0.0052003854 -0.0048726441 -125.33518 0 389400 -125.33518 -125.33518 5.3084253e-05 -5.5692411e-05 -0.00012018338 0.00033512855 -125.33518 0 389500 -125.33518 -125.33518 -5.0225055e-07 7.810453e-05 8.3463073e-05 -0.00016307435 -125.33518 0 389600 -125.33518 -125.33518 -4.8439277e-09 1.4069347e-09 -3.4974308e-09 -1.2441287e-08 -125.33518 0 389619 -125.33518 -125.33518 -4.0267383e-09 -3.1082543e-09 -9.0422221e-09 7.0261686e-11 -125.33518 0 Loop time of 1.56307 on 1 procs for 844 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 = -125.334815476 -125.335176284 -125.335176284 Force two-norm initial, final = 0.267081 2.49768e-11 Force max component initial, final = 0.256429 2.23471e-11 Final line search alpha, max atom move = 1 2.23471e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 78.83 Neigh | 0.10683 | 0.10683 | 0.10683 | 0.0 | 6.83 Comm | 0.05256 | 0.05256 | 0.05256 | 0.0 | 3.36 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.07 Other | | 0.1701 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 389619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389619 -125.32946 -125.32946 11.130261 -6.5757117 4.7718356 35.194658 -125.32946 0 389700 -125.3295 -125.3295 0.32812164 2.0613352 -0.51467428 -0.56229597 -125.3295 0 389800 -125.3295 -125.3295 0.049867309 -0.1116539 0.0044661319 0.25678969 -125.3295 0 389900 -125.3295 -125.3295 0.051892586 -0.009181149 0.17145929 -0.0066003846 -125.3295 0 390000 -125.3295 -125.3295 -0.0065874115 -0.0084135158 -0.0044337446 -0.0069149742 -125.3295 0 390100 -125.3295 -125.3295 6.7846983e-06 -3.6619977e-06 4.3995034e-05 -1.9978941e-05 -125.3295 0 390200 -125.3295 -125.3295 -5.8405739e-08 2.3542416e-06 2.5377765e-08 -2.5548365e-06 -125.3295 0 390210 -125.3295 -125.3295 -3.1988089e-07 -4.1373198e-07 -3.0171123e-07 -2.4419946e-07 -125.3295 0 Loop time of 1.6935 on 1 procs for 591 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 = -125.329456709 -125.329501968 -125.329501968 Force two-norm initial, final = 0.0914271 1.75276e-09 Force max component initial, final = 0.0869813 1.02255e-09 Final line search alpha, max atom move = 1 1.02255e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 81.77 Neigh | 0.027092 | 0.027092 | 0.027092 | 0.0 | 1.60 Comm | 0.057429 | 0.057429 | 0.057429 | 0.0 | 3.39 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.2232 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 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 : 390210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390210 -125.3341 -125.3341 -9.6368748 3.883904 -4.1137326 -28.680796 -125.3341 0 390300 -125.33413 -125.33413 -0.14741981 -0.50019112 -0.048710727 0.10664241 -125.33413 0 390400 -125.33413 -125.33413 0.0069524586 -0.017075617 0.01016372 0.027769274 -125.33413 0 390500 -125.33413 -125.33413 0.021279209 0.0066845506 0.018517545 0.038635531 -125.33413 0 390600 -125.33413 -125.33413 -0.00097004168 0.0024017532 -0.0035703527 -0.0017415255 -125.33413 0 390700 -125.33413 -125.33413 -7.1072627e-06 1.515169e-05 1.3368085e-05 -4.9841563e-05 -125.33413 0 390800 -125.33413 -125.33413 3.2393251e-09 -4.9091855e-09 4.9271345e-09 9.7000264e-09 -125.33413 0 390867 -125.33413 -125.33413 -1.5988922e-10 -3.4817321e-10 -1.7763312e-10 4.6138676e-11 -125.33413 0 Loop time of 1.24541 on 1 procs for 657 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 = -125.334104134 -125.334132478 -125.334132478 Force two-norm initial, final = 0.0738363 3.66937e-12 Force max component initial, final = 0.0708852 9.20783e-13 Final line search alpha, max atom move = 1 9.20783e-13 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 80.38 Neigh | 0.060347 | 0.060347 | 0.060347 | 0.0 | 4.85 Comm | 0.048758 | 0.048758 | 0.048758 | 0.0 | 3.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.07 Other | | 0.1342 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 390867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390867 -125.34875 -125.34875 -30.184514 14.980425 -12.704634 -92.829331 -125.34875 0 390900 -125.34903 -125.34903 -1.6023589 3.8926244 0.11480301 -8.8145042 -125.34903 0 391000 -125.34905 -125.34905 0.16171663 -0.67621955 3.0342746 -1.8729051 -125.34905 0 391100 -125.34905 -125.34905 0.12025331 -0.1486688 0.29888708 0.21054167 -125.34905 0 391200 -125.34905 -125.34905 0.065812441 -0.099332601 0.18772369 0.10904624 -125.34905 0 391300 -125.34905 -125.34905 0.039387307 0.1361805 -0.11896557 0.10094699 -125.34905 0 391400 -125.34905 -125.34905 0.034884283 0.06438681 0.026927243 0.013338795 -125.34905 0 391500 -125.34905 -125.34905 0.010665139 0.013867939 -0.0054172371 0.023544715 -125.34905 0 391600 -125.34905 -125.34905 -4.7031803e-05 -0.000511173 -0.0010795346 0.0014496122 -125.34905 0 391700 -125.34905 -125.34905 7.8948143e-05 0.00017413363 1.8609629e-06 6.0849834e-05 -125.34905 0 391800 -125.34905 -125.34905 -4.1162947e-08 -8.9362786e-08 -1.2048011e-07 8.6354055e-08 -125.34905 0 391900 -125.34905 -125.34905 -1.3287556e-09 -2.2738368e-09 -4.1283016e-10 -1.2995999e-09 -125.34905 0 391966 -125.34905 -125.34905 -7.4033726e-09 -3.3570206e-09 -1.1835545e-08 -7.017552e-09 -125.34905 0 Loop time of 2.20597 on 1 procs for 1099 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 = -125.348753697 -125.349052466 -125.349052466 Force two-norm initial, final = 0.239652 3.69914e-11 Force max component initial, final = 0.229423 2.92484e-11 Final line search alpha, max atom move = 1 2.92484e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7897 | 1.7897 | 1.7897 | 0.0 | 81.13 Neigh | 0.11349 | 0.11349 | 0.11349 | 0.0 | 5.14 Comm | 0.087368 | 0.087368 | 0.087368 | 0.0 | 3.96 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.07 Other | | 0.2136 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48690 ave 48690 max 48690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48690 Ave neighs/atom = 419.741 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 : 391966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391966 -125.37337 -125.37337 -51.147871 22.748759 -21.323019 -154.86935 -125.37337 0 392000 -125.37414 -125.37414 -1.0133291 -1.7152861 -1.4359755 0.11127431 -125.37414 0 392100 -125.37421 -125.37421 0.34223894 1.4134507 -0.62528412 0.23855021 -125.37421 0 392200 -125.37421 -125.37421 0.1364938 0.52484373 0.068262242 -0.18362456 -125.37421 0 392300 -125.37421 -125.37421 0.066749173 0.1694878 0.10494275 -0.074183027 -125.37421 0 392400 -125.37421 -125.37421 -0.019862202 -0.094778942 0.0049595608 0.030232775 -125.37421 0 392500 -125.37421 -125.37421 -0.011846999 0.0064608751 -0.018252967 -0.023748906 -125.37421 0 392600 -125.37421 -125.37421 -0.0036188702 -0.0057830487 -0.0035411655 -0.0015323962 -125.37421 0 392700 -125.37421 -125.37421 -1.2629542e-05 -1.0764281e-05 -1.338665e-05 -1.3737697e-05 -125.37421 0 392795 -125.37421 -125.37421 4.4972972e-09 -4.3390033e-09 4.9178168e-09 1.2913078e-08 -125.37421 0 Loop time of 2.07663 on 1 procs for 829 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 = -125.373365204 -125.374210269 -125.374210269 Force two-norm initial, final = 0.398995 3.77806e-11 Force max component initial, final = 0.382714 3.19112e-11 Final line search alpha, max atom move = 1 3.19112e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5952 | 1.5952 | 1.5952 | 0.0 | 76.82 Neigh | 0.17168 | 0.17168 | 0.17168 | 0.0 | 8.27 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 4.93 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.09 Other | | 0.2054 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48706 ave 48706 max 48706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48706 Ave neighs/atom = 419.879 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 : 392795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392795 -125.4078 -125.4078 -70.560719 28.733435 -28.941017 -211.47458 -125.4078 0 392800 -125.40886 -125.40886 25.033665 79.940666 74.984919 -79.824589 -125.40886 0 392900 -125.4094 -125.4094 -4.0081014 -9.3991535 -5.4898482 2.8646975 -125.4094 0 393000 -125.40943 -125.40943 0.50827319 0.80153208 0.30873435 0.41455314 -125.40943 0 393100 -125.40943 -125.40943 -0.033140322 -0.39399185 0.17371524 0.12085565 -125.40943 0 393200 -125.40943 -125.40943 -0.0029200021 -0.029300959 -0.011416955 0.031957907 -125.40943 0 393300 -125.40943 -125.40943 -0.013937235 -0.021939264 -0.0055319474 -0.014340492 -125.40943 0 393400 -125.40943 -125.40943 0.0002521284 0.00047933972 7.8691167e-05 0.00019835432 -125.40943 0 393456 -125.40943 -125.40943 -8.8583499e-06 0.00013493926 -0.00022932954 6.7815225e-05 -125.40943 0 Loop time of 1.72007 on 1 procs for 661 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 = -125.407803321 -125.409427097 -125.409427097 Force two-norm initial, final = 0.544146 7.06271e-07 Force max component initial, final = 0.522511 5.6651e-07 Final line search alpha, max atom move = 1 5.6651e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 77.70 Neigh | 0.14749 | 0.14749 | 0.14749 | 0.0 | 8.57 Comm | 0.055192 | 0.055192 | 0.055192 | 0.0 | 3.21 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.05 Other | | 0.1798 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393456 -125.45167 -125.45167 -87.396957 36.937328 -36.10317 -263.02503 -125.45167 0 393500 -125.45409 -125.45409 -0.51770045 1.5725338 2.980224 -6.1058592 -125.45409 0 393600 -125.45423 -125.45423 1.6691506 -0.53215699 1.8740207 3.665588 -125.45423 0 393700 -125.45424 -125.45424 -0.010365523 -0.035002464 -0.055252579 0.059158475 -125.45424 0 393800 -125.45424 -125.45424 0.027298407 0.02363214 0.032161658 0.026101421 -125.45424 0 393900 -125.45424 -125.45424 0.00046321216 0.00073284654 0.00047017755 0.00018661238 -125.45424 0 394000 -125.45424 -125.45424 -9.8182026e-09 -4.0167835e-08 8.3884957e-08 -7.317173e-08 -125.45424 0 394100 -125.45424 -125.45424 7.6979065e-08 3.1447461e-08 1.2882247e-07 7.0667261e-08 -125.45424 0 394200 -125.45424 -125.45424 7.1418429e-10 1.3010169e-08 -1.1657845e-08 7.9022846e-10 -125.45424 0 394224 -125.45424 -125.45424 -2.6897148e-10 -4.5068688e-10 -7.2780974e-12 -3.4894945e-10 -125.45424 0 Loop time of 1.98714 on 1 procs for 768 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 = -125.451671125 -125.454235814 -125.454235814 Force two-norm initial, final = 0.677244 2.58196e-12 Force max component initial, final = 0.649733 1.11293e-12 Final line search alpha, max atom move = 1 1.11293e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5467 | 1.5467 | 1.5467 | 0.0 | 77.84 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 8.08 Comm | 0.067357 | 0.067357 | 0.067357 | 0.0 | 3.39 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.06 Other | | 0.211 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 112 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 : 394224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394224 -125.50389 -125.50389 -102.86241 44.574632 -46.100187 -307.06167 -125.50389 0 394300 -125.50734 -125.50734 1.9500858 4.8240756 6.0382128 -5.0120309 -125.50734 0 394400 -125.50743 -125.50743 0.44473174 0.41491193 0.42980861 0.48947467 -125.50743 0 394500 -125.50744 -125.50744 0.13561995 0.23132794 0.40795217 -0.23242027 -125.50744 0 394600 -125.50744 -125.50744 0.0077684526 0.0027179371 0.026022598 -0.0054351774 -125.50744 0 394700 -125.50744 -125.50744 -7.1094348e-05 -0.0014133262 0.0009223971 0.00027764608 -125.50744 0 394800 -125.50744 -125.50744 -1.3534397e-06 1.1813926e-05 -2.2500685e-05 6.6264398e-06 -125.50744 0 394900 -125.50744 -125.50744 -6.6362179e-07 1.1798252e-06 -7.4126716e-06 4.241981e-06 -125.50744 0 395000 -125.50744 -125.50744 -7.6886632e-11 6.3357804e-08 -7.3855722e-08 1.0267258e-08 -125.50744 0 395020 -125.50744 -125.50744 -6.1212962e-10 -4.0998387e-10 -1.2213455e-09 -2.050595e-10 -125.50744 0 Loop time of 2.00851 on 1 procs for 796 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.503886773 -125.507435278 -125.507435278 Force two-norm initial, final = 0.792344 1.06476e-11 Force max component initial, final = 0.7583 3.01531e-12 Final line search alpha, max atom move = 1 3.01531e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 72.75 Neigh | 0.23097 | 0.23097 | 0.23097 | 0.0 | 11.50 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 5.18 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.06 Other | | 0.2109 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 118 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 : 395020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395020 -125.5623 -125.5623 -115.38634 48.305884 -54.303564 -340.16134 -125.5623 0 395100 -125.56653 -125.56653 6.6287905 3.4610711 -3.140769 19.566069 -125.56653 0 395200 -125.56663 -125.56663 0.82581028 2.4474948 -0.45493708 0.48487314 -125.56663 0 395300 -125.56663 -125.56663 0.98337303 1.3543069 0.48992345 1.1058888 -125.56663 0 395400 -125.56663 -125.56663 -0.0095103902 -0.023427683 -0.023152139 0.018048652 -125.56663 0 395500 -125.56663 -125.56663 -0.0013874589 -0.0011394393 -0.0017346215 -0.001288316 -125.56663 0 395600 -125.56663 -125.56663 -1.3411002e-06 -2.3793491e-06 -9.8105913e-08 -1.5458456e-06 -125.56663 0 395700 -125.56663 -125.56663 -1.9983173e-08 -8.6580662e-08 5.6858305e-08 -3.0227161e-08 -125.56663 0 395800 -125.56663 -125.56663 -6.8089539e-09 -1.3206854e-07 7.3820197e-08 3.7821485e-08 -125.56663 0 395900 -125.56663 -125.56663 1.6246268e-09 2.5078085e-09 9.411238e-10 1.4249481e-09 -125.56663 0 395928 -125.56663 -125.56663 5.7620949e-09 4.1422829e-09 6.0623847e-09 7.0816169e-09 -125.56663 0 Loop time of 1.74056 on 1 procs for 908 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 = -125.562295892 -125.566632962 -125.566632962 Force two-norm initial, final = 0.878033 2.5274e-11 Force max component initial, final = 0.839765 1.74834e-11 Final line search alpha, max atom move = 1 1.74834e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3239 | 1.3239 | 1.3239 | 0.0 | 76.06 Neigh | 0.17339 | 0.17339 | 0.17339 | 0.0 | 9.96 Comm | 0.066112 | 0.066112 | 0.066112 | 0.0 | 3.80 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.07 Other | | 0.1756 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395928 -125.62285 -125.62285 -114.3045 54.124578 -59.685833 -337.35223 -125.62285 0 396000 -125.62716 -125.62716 -23.537852 -17.015778 -45.177996 -8.4197824 -125.62716 0 396100 -125.6273 -125.6273 -0.52573332 -0.40220053 -0.44886453 -0.72613491 -125.6273 0 396200 -125.6273 -125.6273 -0.24236252 -0.27715532 -0.41376001 -0.036172216 -125.6273 0 396300 -125.6273 -125.6273 -0.0061247311 -0.00098106058 -0.0063152673 -0.011077865 -125.6273 0 396400 -125.6273 -125.6273 0.00014549573 -0.0038539098 -0.0072288716 0.011519269 -125.6273 0 396500 -125.6273 -125.6273 0.00011330643 -0.00051004805 0.0002288582 0.00062110913 -125.6273 0 396600 -125.6273 -125.6273 0.00041248956 0.00047968131 0.0010641534 -0.00030636604 -125.6273 0 396700 -125.6273 -125.6273 -4.803534e-07 -3.4870467e-07 -6.3956154e-07 -4.5279399e-07 -125.6273 0 396800 -125.6273 -125.6273 -3.541959e-09 -1.3502191e-08 1.7140958e-09 1.1622177e-09 -125.6273 0 396900 -125.6273 -125.6273 2.4205373e-09 3.3364359e-09 2.3925181e-09 1.5326578e-09 -125.6273 0 397000 -125.6273 -125.6273 -9.4154166e-10 -1.3454254e-09 -2.1354733e-09 6.5627372e-10 -125.6273 0 397051 -125.6273 -125.6273 3.0825328e-09 1.7762927e-09 4.6237267e-09 2.8475789e-09 -125.6273 0 Loop time of 2.68264 on 1 procs for 1123 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 = -125.622851774 -125.627296373 -125.627296373 Force two-norm initial, final = 0.875996 1.41472e-11 Force max component initial, final = 0.832531 1.14076e-11 Final line search alpha, max atom move = 1 1.14076e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0605 | 2.0605 | 2.0605 | 0.0 | 76.81 Neigh | 0.21902 | 0.21902 | 0.21902 | 0.0 | 8.16 Comm | 0.085037 | 0.085037 | 0.085037 | 0.0 | 3.17 Output | 0.03955 | 0.03955 | 0.03955 | 0.0 | 1.47 Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 0.10 Other | | 0.2759 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 103 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 : 397051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397051 -125.67834 -125.67834 -102.52052 56.894471 -62.216756 -302.23929 -125.67834 0 397100 -125.68174 -125.68174 -52.97231 -67.074356 -49.213467 -42.629109 -125.68174 0 397200 -125.68196 -125.68196 -1.4210871 -2.7201827 -0.34859186 -1.1944866 -125.68196 0 397300 -125.68197 -125.68197 0.10744694 0.11016002 0.10342478 0.10875602 -125.68197 0 397400 -125.68197 -125.68197 -0.074792167 -0.15830095 0.059217198 -0.12529275 -125.68197 0 397500 -125.68197 -125.68197 2.6097497e-05 -0.00010955242 8.3566331e-05 0.00010427858 -125.68197 0 397600 -125.68197 -125.68197 9.0210769e-07 3.93753e-06 -2.8893906e-06 1.6581836e-06 -125.68197 0 397700 -125.68197 -125.68197 -8.67098e-08 -1.44582e-07 4.3954882e-09 -1.1994289e-07 -125.68197 0 397800 -125.68197 -125.68197 -1.3590897e-08 -2.7217934e-08 1.0886358e-09 -1.4643392e-08 -125.68197 0 397866 -125.68197 -125.68197 -1.2665131e-08 -1.6779253e-08 -1.113358e-08 -1.0082558e-08 -125.68197 0 Loop time of 1.34717 on 1 procs for 815 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 = -125.678338792 -125.681968828 -125.681968828 Force two-norm initial, final = 0.792252 7.25957e-11 Force max component initial, final = 0.745618 4.13743e-11 Final line search alpha, max atom move = 1 4.13743e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95948 | 0.95948 | 0.95948 | 0.0 | 71.22 Neigh | 0.18114 | 0.18114 | 0.18114 | 0.0 | 13.45 Comm | 0.06212 | 0.06212 | 0.06212 | 0.0 | 4.61 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.07 Other | | 0.1432 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 Neighbor list builds = 142 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 : 397866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397866 -125.71865 -125.71865 -73.837543 56.241721 -61.217251 -216.5371 -125.71865 0 397900 -125.72036 -125.72036 1.3237283 3.171293 -2.5117028 3.3115948 -125.72036 0 398000 -125.72049 -125.72049 -3.8474757 -7.041221 -2.044544 -2.4566622 -125.72049 0 398100 -125.7205 -125.7205 0.048912708 -0.041969317 -0.11509823 0.30380567 -125.7205 0 398200 -125.7205 -125.7205 0.037119626 0.0077017733 0.013618241 0.090038864 -125.7205 0 398300 -125.7205 -125.7205 0.00092966262 0.00067134985 0.0012946014 0.0008230366 -125.7205 0 398400 -125.7205 -125.7205 0.00018678126 0.00023708834 0.00021005654 0.00011319891 -125.7205 0 398500 -125.7205 -125.7205 2.6025645e-06 -6.8099844e-07 2.7312915e-06 5.7574003e-06 -125.7205 0 398526 -125.7205 -125.7205 6.0517431e-06 2.7826469e-05 8.8496684e-06 -1.8520908e-05 -125.7205 0 Loop time of 2.1071 on 1 procs for 660 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 = -125.718653923 -125.720496349 -125.720496349 Force two-norm initial, final = 0.584781 8.56955e-08 Force max component initial, final = 0.534029 6.86002e-08 Final line search alpha, max atom move = 1 6.86002e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 74.45 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 10.25 Comm | 0.077956 | 0.077956 | 0.077956 | 0.0 | 3.70 Output | 0.0065522 | 0.0065522 | 0.0065522 | 0.0 | 0.31 Modify | 0.0027728 | 0.0027728 | 0.0027728 | 0.0 | 0.13 Other | | 0.2349 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 132 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 : 398526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398526 -125.73203 -125.73203 -22.777268 53.170661 -51.644722 -69.857744 -125.73203 0 398600 -125.73222 -125.73222 -6.1718953 -8.7019605 -0.90871334 -8.9050119 -125.73222 0 398700 -125.73223 -125.73223 0.10855896 0.13713734 0.063546294 0.12499324 -125.73223 0 398800 -125.73223 -125.73223 0.032599122 0.023040104 0.0046548713 0.070102393 -125.73223 0 398900 -125.73223 -125.73223 0.15326525 0.22436331 -0.001674529 0.23710698 -125.73223 0 399000 -125.73223 -125.73223 -0.0014747037 -0.0016231973 0.0043635925 -0.0071645062 -125.73223 0 399100 -125.73223 -125.73223 -0.00062475494 -0.00072508043 -0.0011457968 -3.3876118e-06 -125.73223 0 399200 -125.73223 -125.73223 -4.4654654e-05 5.0827699e-05 0.00010713807 -0.00029192973 -125.73223 0 399300 -125.73223 -125.73223 2.5884682e-08 -1.6708409e-06 -1.6605758e-06 3.4090707e-06 -125.73223 0 399400 -125.73223 -125.73223 -2.4517399e-09 3.5051193e-09 -6.5665524e-09 -4.2937866e-09 -125.73223 0 399401 -125.73223 -125.73223 1.7964378e-08 2.9771756e-08 1.2954814e-08 1.1166565e-08 -125.73223 0 Loop time of 2.24667 on 1 procs for 875 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.732025492 -125.732225929 -125.732225929 Force two-norm initial, final = 0.254226 8.54387e-11 Force max component initial, final = 0.172249 7.33947e-11 Final line search alpha, max atom move = 1 7.33947e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7314 | 1.7314 | 1.7314 | 0.0 | 77.07 Neigh | 0.082349 | 0.082349 | 0.082349 | 0.0 | 3.67 Comm | 0.097199 | 0.097199 | 0.097199 | 0.0 | 4.33 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.013481 | 0.013481 | 0.013481 | 0.0 | 0.60 Other | | 0.322 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 399401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399401 -125.71068 -125.71068 44.143742 45.959513 -35.620775 122.09249 -125.71068 0 399500 -125.7112 -125.7112 11.640254 -4.089566 20.466263 18.544065 -125.7112 0 399600 -125.71121 -125.71121 0.072757248 0.12658626 0.029936891 0.061748594 -125.71121 0 399700 -125.71121 -125.71121 0.0008953002 0.0055685176 0.0029376134 -0.0058202305 -125.71121 0 399800 -125.71121 -125.71121 0.00018358867 -0.017201604 0.023450182 -0.0056978115 -125.71121 0 399900 -125.71121 -125.71121 -1.3200357e-06 5.8693262e-06 -8.1441986e-06 -1.6852347e-06 -125.71121 0 400000 -125.71121 -125.71121 -1.1690079e-07 -2.9881789e-07 -5.4188805e-07 4.9000357e-07 -125.71121 0 400100 -125.71121 -125.71121 2.7219687e-09 3.9592759e-09 4.0941515e-09 1.1247858e-10 -125.71121 0 400171 -125.71121 -125.71121 4.4515946e-10 -2.5779207e-10 1.999337e-10 1.3933367e-09 -125.71121 0 Loop time of 1.98765 on 1 procs for 770 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.710677296 -125.711208514 -125.711208514 Force two-norm initial, final = 0.340363 4.2127e-12 Force max component initial, final = 0.301025 3.43526e-12 Final line search alpha, max atom move = 1 3.43526e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 80.73 Neigh | 0.14462 | 0.14462 | 0.14462 | 0.0 | 7.28 Comm | 0.06044 | 0.06044 | 0.06044 | 0.0 | 3.04 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.1767 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 400171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400171 -125.65669 -125.65669 109.15041 30.541918 -15.555176 312.46449 -125.65669 0 400200 -125.65969 -125.65969 -5.4645203 -10.86907 6.3351491 -11.85964 -125.65969 0 400300 -125.65999 -125.65999 -18.893051 -0.48930814 1.2186158 -57.40846 -125.65999 0 400400 -125.66002 -125.66002 -0.10392693 0.0020882302 -0.19961611 -0.11425292 -125.66002 0 400500 -125.66002 -125.66002 0.054864107 0.56232428 -0.20163597 -0.19609598 -125.66002 0 400600 -125.66002 -125.66002 -0.21599067 -0.2206923 -0.54792296 0.12064324 -125.66002 0 400700 -125.66002 -125.66002 -0.00030557736 -0.00066650507 0.00021403078 -0.00046425781 -125.66002 0 400769 -125.66002 -125.66002 1.535431e-07 4.4605023e-07 -1.5972971e-07 1.7430878e-07 -125.66002 0 Loop time of 1.15294 on 1 procs for 598 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 = -125.656686286 -125.660016036 -125.660016036 Force two-norm initial, final = 0.795006 2.0419e-09 Force max component initial, final = 0.770485 1.10025e-09 Final line search alpha, max atom move = 1 1.10025e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85968 | 0.85968 | 0.85968 | 0.0 | 74.56 Neigh | 0.13223 | 0.13223 | 0.13223 | 0.0 | 11.47 Comm | 0.045695 | 0.045695 | 0.045695 | 0.0 | 3.96 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.1144 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400769 -125.58131 -125.58131 159.89687 14.321286 1.9742936 463.39502 -125.58131 0 400800 -125.58766 -125.58766 4.2056739 -9.9478687 16.793604 5.7712866 -125.58766 0 400900 -125.5882 -125.5882 4.5036783 1.3867107 10.535991 1.5883334 -125.5882 0 401000 -125.58821 -125.58821 -0.037111356 0.013874067 0.028962258 -0.15417039 -125.58821 0 401100 -125.58821 -125.58821 1.0934953 1.3720056 1.7329346 0.17554559 -125.58821 0 401200 -125.58821 -125.58821 -0.062864694 -0.0015268872 -0.11725336 -0.069813832 -125.58821 0 401300 -125.58821 -125.58821 -0.047024167 -0.10438605 -0.0089851788 -0.027701277 -125.58821 0 401400 -125.58821 -125.58821 -0.0032289585 -0.0043270723 -0.00034198399 -0.0050178193 -125.58821 0 401500 -125.58821 -125.58821 -6.6114959e-05 2.282748e-05 5.3871946e-05 -0.0002750443 -125.58821 0 401600 -125.58821 -125.58821 -1.948577e-07 3.7292764e-07 -7.208382e-07 -2.3666252e-07 -125.58821 0 401700 -125.58821 -125.58821 1.0612914e-08 1.6948724e-08 7.778851e-09 7.111167e-09 -125.58821 0 401800 -125.58821 -125.58821 6.5829445e-10 1.4841899e-09 -9.9483327e-10 1.4855267e-09 -125.58821 0 401831 -125.58821 -125.58821 -3.3188803e-10 -4.7756002e-10 -1.4953778e-10 -3.6856629e-10 -125.58821 0 Loop time of 1.84605 on 1 procs for 1062 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 = -125.581312473 -125.588210444 -125.588210444 Force two-norm initial, final = 1.17231 1.76446e-12 Force max component initial, final = 1.14297 1.17853e-12 Final line search alpha, max atom move = 1 1.17853e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 77.74 Neigh | 0.14854 | 0.14854 | 0.14854 | 0.0 | 8.05 Comm | 0.07114 | 0.07114 | 0.07114 | 0.0 | 3.85 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.02 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.08 Other | | 0.1895 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48768 ave 48768 max 48768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48768 Ave neighs/atom = 420.414 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401831 -125.49802 -125.49802 180.27935 -8.8011116 12.040849 537.59831 -125.49802 0 401900 -125.50689 -125.50689 20.862025 43.376729 -0.96228822 20.171633 -125.50689 0 402000 -125.50708 -125.50708 -0.25080248 -0.51949702 -0.28276228 0.049851863 -125.50708 0 402100 -125.50708 -125.50708 0.31494903 0.30214067 0.58818542 0.054521001 -125.50708 0 402200 -125.50708 -125.50708 0.15509566 -0.07292567 0.25218492 0.28602774 -125.50708 0 402300 -125.50708 -125.50708 0.074215028 0.017594388 0.11478605 0.090264648 -125.50708 0 402400 -125.50708 -125.50708 0.0026625805 0.0016127822 0.0028073642 0.003567595 -125.50708 0 402500 -125.50708 -125.50708 0.0019239497 0.0019523259 0.0031746415 0.00064488173 -125.50708 0 402600 -125.50708 -125.50708 -2.1338624e-05 0.00044232255 2.7912302e-05 -0.00053425073 -125.50708 0 402700 -125.50708 -125.50708 -2.8559365e-08 -1.1583287e-07 -1.8415329e-07 2.1430806e-07 -125.50708 0 402799 -125.50708 -125.50708 -1.4820354e-09 2.2109719e-09 -2.3690342e-09 -4.2880438e-09 -125.50708 0 Loop time of 1.96048 on 1 procs for 968 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 = -125.498016804 -125.507081317 -125.507081317 Force two-norm initial, final = 1.36036 1.54046e-11 Force max component initial, final = 1.32655 1.05801e-11 Final line search alpha, max atom move = 1 1.05801e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 77.79 Neigh | 0.10723 | 0.10723 | 0.10723 | 0.0 | 5.47 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 5.32 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.07 Other | | 0.2223 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48688 ave 48688 max 48688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48688 Ave neighs/atom = 419.724 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 : 402799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402799 -125.41603 -125.41603 186.02349 -18.723551 17.843279 558.95075 -125.41603 0 402800 -125.41652 -125.41652 -110.84728 -142.01932 -127.09024 -63.432278 -125.41652 0 402900 -125.42539 -125.42539 -1.0670402 -0.20428067 -1.9234416 -1.0733982 -125.42539 0 403000 -125.42552 -125.42552 0.52564112 1.9235823 0.87674807 -1.223407 -125.42552 0 403100 -125.42552 -125.42552 -0.065339058 -0.067241886 -0.063798943 -0.064976345 -125.42552 0 403200 -125.42552 -125.42552 -0.0056518749 0.001019186 -0.013487925 -0.0044868859 -125.42552 0 403300 -125.42552 -125.42552 0.00055187791 0.0016730551 -0.0028932478 0.0028758264 -125.42552 0 403400 -125.42552 -125.42552 0.001073067 -0.0081970122 -0.00071247704 0.01212869 -125.42552 0 403500 -125.42552 -125.42552 0.00024947177 -0.0031138785 0.0048736587 -0.001011365 -125.42552 0 403600 -125.42552 -125.42552 9.9492065e-05 0.00030913542 -4.2534009e-05 3.1874784e-05 -125.42552 0 403700 -125.42552 -125.42552 6.2522036e-09 8.3435277e-09 3.8325015e-09 6.5805816e-09 -125.42552 0 403756 -125.42552 -125.42552 3.5032785e-10 1.1799163e-10 6.1129685e-10 3.2169508e-10 -125.42552 0 Loop time of 1.76697 on 1 procs for 957 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.416033528 -125.425523338 -125.425523338 Force two-norm initial, final = 1.41481 2.19319e-12 Force max component initial, final = 1.3799 1.5098e-12 Final line search alpha, max atom move = 1 1.5098e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 79.28 Neigh | 0.12653 | 0.12653 | 0.12653 | 0.0 | 7.16 Comm | 0.056962 | 0.056962 | 0.056962 | 0.0 | 3.22 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.07 Other | | 0.1811 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48648 ave 48648 max 48648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48648 Ave neighs/atom = 419.379 Neighbor list builds = 117 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 : 403756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403756 -125.34057 -125.34057 175.57611 -27.571559 19.656817 534.64308 -125.34057 0 403800 -125.34846 -125.34846 3.2309923 -21.318732 14.791621 16.220088 -125.34846 0 403900 -125.34913 -125.34913 0.35089873 0.61990994 0.77297194 -0.34018568 -125.34913 0 404000 -125.34914 -125.34914 -0.21520732 -0.32744287 -0.19020833 -0.12797076 -125.34914 0 404100 -125.34914 -125.34914 0.34221676 0.46571128 0.40564082 0.15529818 -125.34914 0 404200 -125.34914 -125.34914 0.0070180493 0.0036066017 0.0077017334 0.0097458128 -125.34914 0 404256 -125.34914 -125.34914 -0.0040839304 -0.0072779638 -0.00088964625 -0.0040841811 -125.34914 0 Loop time of 0.889614 on 1 procs for 500 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 = -125.34056918 -125.349143293 -125.349143293 Force two-norm initial, final = 1.35428 2.17307e-05 Force max component initial, final = 1.32055 1.79871e-05 Final line search alpha, max atom move = 1 1.79871e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62994 | 0.62994 | 0.62994 | 0.0 | 70.81 Neigh | 0.14034 | 0.14034 | 0.14034 | 0.0 | 15.78 Comm | 0.033863 | 0.033863 | 0.033863 | 0.0 | 3.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.07 Other | | 0.08478 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 139 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404256 -125.27414 -125.27414 157.42578 -32.220567 17.86548 486.63242 -125.27414 0 404300 -125.28058 -125.28058 50.208299 58.512463 67.230469 24.881966 -125.28058 0 404400 -125.28115 -125.28115 -4.5411539 -8.4082533 -0.46482188 -4.7503865 -125.28115 0 404500 -125.28118 -125.28118 -0.35369366 0.61545286 -0.47437284 -1.202161 -125.28118 0 404600 -125.28118 -125.28118 -0.96542425 -0.4248589 -1.4738096 -0.99760426 -125.28118 0 404700 -125.28118 -125.28118 -0.023572726 -0.039939751 0.0022772006 -0.033055629 -125.28118 0 404800 -125.28118 -125.28118 -0.0025322582 -0.0045150291 4.4018497e-05 -0.0031257641 -125.28118 0 404900 -125.28118 -125.28118 -0.00019879168 -0.0002731848 6.4148823e-05 -0.00038733906 -125.28118 0 405000 -125.28118 -125.28118 -2.6403334e-06 -4.4184703e-05 -6.7224273e-05 0.00010348798 -125.28118 0 405089 -125.28118 -125.28118 -2.215622e-09 2.5402759e-08 -3.9217516e-08 7.1678907e-09 -125.28118 0 Loop time of 1.50065 on 1 procs for 833 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 = -125.274142373 -125.28117791 -125.28117791 Force two-norm initial, final = 1.23328 1.58689e-10 Force max component initial, final = 1.20257 9.69546e-11 Final line search alpha, max atom move = 1 9.69546e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1483 | 1.1483 | 1.1483 | 0.0 | 76.52 Neigh | 0.12287 | 0.12287 | 0.12287 | 0.0 | 8.19 Comm | 0.065893 | 0.065893 | 0.065893 | 0.0 | 4.39 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.06 Other | | 0.1624 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405089 -125.21771 -125.21771 134.63441 -31.579771 16.233633 419.24936 -125.21771 0 405100 -125.22194 -125.22194 -28.29989 -15.179962 -94.716421 24.996712 -125.22194 0 405200 -125.22296 -125.22296 -25.589428 -19.588752 -25.303504 -31.876029 -125.22296 0 405300 -125.22299 -125.22299 -0.8186919 -1.6363413 -0.52655074 -0.29318372 -125.22299 0 405400 -125.22299 -125.22299 -0.3208768 -0.045043145 -0.22946868 -0.68811856 -125.22299 0 405500 -125.22299 -125.22299 0.010258325 0.026830006 -0.10306683 0.1070118 -125.22299 0 405600 -125.22299 -125.22299 -6.7444072e-05 -0.0010263807 0.0002220865 0.00060196198 -125.22299 0 405700 -125.22299 -125.22299 5.1448973e-05 6.8428729e-05 2.8059889e-05 5.7858302e-05 -125.22299 0 405800 -125.22299 -125.22299 -2.3153924e-07 -2.5090081e-07 -2.5467663e-07 -1.8904029e-07 -125.22299 0 405824 -125.22299 -125.22299 -3.3998632e-08 -2.6431934e-08 -2.1941226e-08 -5.3622736e-08 -125.22299 0 Loop time of 1.29239 on 1 procs for 735 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 = -125.217708098 -125.222986909 -125.222986909 Force two-norm initial, final = 1.06343 1.91136e-10 Force max component initial, final = 1.03653 1.32573e-10 Final line search alpha, max atom move = 1 1.32573e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 78.51 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 8.00 Comm | 0.042912 | 0.042912 | 0.042912 | 0.0 | 3.32 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.1305 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405824 -125.17116 -125.17116 110.37189 -31.346595 15.024546 347.43773 -125.17116 0 405900 -125.17479 -125.17479 -2.5650453 3.4612307 -9.8009084 -1.3554582 -125.17479 0 406000 -125.17484 -125.17484 2.1738459 2.0135863 2.896086 1.6118654 -125.17484 0 406100 -125.17484 -125.17484 -0.29914232 -0.11943721 -0.32673045 -0.45125929 -125.17484 0 406200 -125.17484 -125.17484 -0.052549111 -0.090729264 -0.076894349 0.0099762815 -125.17484 0 406300 -125.17484 -125.17484 0.0060699396 0.0065803079 -0.13198741 0.14361692 -125.17484 0 406400 -125.17484 -125.17484 0.035356238 0.052710998 0.040373258 0.012984459 -125.17484 0 406484 -125.17484 -125.17484 -0.015775886 -0.017099806 -0.0048710048 -0.025356847 -125.17484 0 Loop time of 1.11719 on 1 procs for 660 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 = -125.171163715 -125.174842419 -125.174842419 Force two-norm initial, final = 0.882609 0.000104163 Force max component initial, final = 0.85934 6.27164e-05 Final line search alpha, max atom move = 1 6.27164e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87717 | 0.87717 | 0.87717 | 0.0 | 78.52 Neigh | 0.087409 | 0.087409 | 0.087409 | 0.0 | 7.82 Comm | 0.039142 | 0.039142 | 0.039142 | 0.0 | 3.50 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.07 Other | | 0.1126 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406484 -125.13432 -125.13432 87.793382 -25.526594 11.396406 277.51033 -125.13432 0 406500 -125.13632 -125.13632 25.395662 60.082701 -26.903188 43.007472 -125.13632 0 406600 -125.13666 -125.13666 -0.079681651 -1.0953428 0.73480056 0.1214973 -125.13666 0 406700 -125.13668 -125.13668 -0.1413076 -0.65543176 0.22399187 0.0075170808 -125.13668 0 406800 -125.13668 -125.13668 -0.24728109 0.56180627 -0.51676929 -0.78688025 -125.13668 0 406900 -125.13668 -125.13668 -0.049327953 0.10448704 -0.327733 0.075262107 -125.13668 0 407000 -125.13668 -125.13668 0.069045903 -0.017201762 0.066183224 0.15815625 -125.13668 0 407100 -125.13668 -125.13668 -0.094043919 0.05599526 -0.095290847 -0.24283617 -125.13668 0 407200 -125.13668 -125.13668 -0.00082721315 -0.0091440758 0.013844239 -0.0071818027 -125.13668 0 407300 -125.13668 -125.13668 6.2471868e-06 -6.8684051e-06 -2.4419393e-05 5.0029359e-05 -125.13668 0 407400 -125.13668 -125.13668 1.5146336e-06 2.2514622e-07 2.0088218e-06 2.3099328e-06 -125.13668 0 407500 -125.13668 -125.13668 5.1415899e-08 6.1238491e-08 4.9457059e-08 4.3552147e-08 -125.13668 0 407600 -125.13668 -125.13668 2.166258e-09 7.9951943e-09 -3.6569682e-09 2.1605479e-09 -125.13668 0 407688 -125.13668 -125.13668 -8.8898538e-10 1.2336816e-09 -1.7199924e-11 -3.8834378e-09 -125.13668 0 Loop time of 2.45127 on 1 procs for 1204 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 = -125.134322458 -125.136679733 -125.136679733 Force two-norm initial, final = 0.704869 1.04459e-11 Force max component initial, final = 0.686622 9.60847e-12 Final line search alpha, max atom move = 1 9.60847e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0138 | 2.0138 | 2.0138 | 0.0 | 82.15 Neigh | 0.096421 | 0.096421 | 0.096421 | 0.0 | 3.93 Comm | 0.078062 | 0.078062 | 0.078062 | 0.0 | 3.18 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.06 Other | | 0.2613 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 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 : 407688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407688 -125.10695 -125.10695 65.400625 -20.535287 10.221869 206.51529 -125.10695 0 407700 -125.108 -125.108 0.30597687 -1.5300865 3.8368262 -1.3888091 -125.108 0 407800 -125.10826 -125.10826 0.5990906 -1.820589 2.6534011 0.96445967 -125.10826 0 407900 -125.10827 -125.10827 0.00067348311 0.084036904 -0.02721335 -0.054803105 -125.10827 0 408000 -125.10827 -125.10827 -0.033506097 -0.0027040801 -0.031233847 -0.066580365 -125.10827 0 408100 -125.10827 -125.10827 -0.023745354 -0.01215265 0.0071294582 -0.066212871 -125.10827 0 408200 -125.10827 -125.10827 -0.00063041408 -0.00016065271 -0.0018693491 0.00013875959 -125.10827 0 408300 -125.10827 -125.10827 -0.00069255008 -0.00077868393 -0.00098961474 -0.00030935158 -125.10827 0 408400 -125.10827 -125.10827 1.4827712e-05 0.00024622416 0.00022485678 -0.00042659781 -125.10827 0 408478 -125.10827 -125.10827 1.8516579e-09 -1.8869373e-08 -9.985508e-09 3.4409855e-08 -125.10827 0 Loop time of 1.37599 on 1 procs for 790 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.106946323 -125.108269415 -125.108269415 Force two-norm initial, final = 0.525085 2.8804e-10 Force max component initial, final = 0.511109 8.51618e-11 Final line search alpha, max atom move = 0.5 4.25809e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 81.08 Neigh | 0.084335 | 0.084335 | 0.084335 | 0.0 | 6.13 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 3.21 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.07 Other | | 0.1307 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 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 : 408478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408478 -125.08876 -125.08876 42.134637 -15.488308 5.1237375 136.76848 -125.08876 0 408500 -125.08928 -125.08928 -16.207065 -2.7070726 -36.397683 -9.5164395 -125.08928 0 408600 -125.08934 -125.08934 -1.1922174 -1.5769919 -1.8662455 -0.13341458 -125.08934 0 408700 -125.08934 -125.08934 0.024061672 -0.39354377 -0.026636486 0.49236527 -125.08934 0 408800 -125.08934 -125.08934 0.0033524632 -0.12215973 0.053676298 0.078540821 -125.08934 0 408900 -125.08934 -125.08934 0.20113984 0.21883179 0.44470422 -0.060116485 -125.08934 0 408985 -125.08934 -125.08934 -0.0039421859 -0.0064578194 -0.0040948307 -0.0012739076 -125.08934 0 Loop time of 1.17345 on 1 procs for 507 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 = -125.088755481 -125.089344542 -125.089344542 Force two-norm initial, final = 0.348059 2.30876e-05 Force max component initial, final = 0.338564 1.59886e-05 Final line search alpha, max atom move = 1 1.59886e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94188 | 0.94188 | 0.94188 | 0.0 | 80.27 Neigh | 0.065269 | 0.065269 | 0.065269 | 0.0 | 5.56 Comm | 0.031901 | 0.031901 | 0.031901 | 0.0 | 2.72 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.1336 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 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 : 408985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408985 -125.07953 -125.07953 23.773469 -4.1626772 3.7144448 71.76864 -125.07953 0 409000 -125.07966 -125.07966 4.6613445 -21.84222 19.865642 15.960612 -125.07966 0 409100 -125.07969 -125.07969 0.54816628 -2.4938505 1.9515443 2.1868051 -125.07969 0 409200 -125.07969 -125.07969 0.022178719 0.03852356 0.031461947 -0.0034493481 -125.07969 0 409300 -125.07969 -125.07969 -0.031736492 -0.027317651 -0.031232486 -0.036659339 -125.07969 0 409400 -125.07969 -125.07969 1.1436071e-05 -0.00054772522 0.00056226654 1.9766888e-05 -125.07969 0 409500 -125.07969 -125.07969 2.7821859e-09 -5.6674438e-09 1.2167657e-08 1.8463441e-09 -125.07969 0 409600 -125.07969 -125.07969 -1.1819121e-09 1.3088513e-10 -9.9330816e-10 -2.6833134e-09 -125.07969 0 409663 -125.07969 -125.07969 -1.224021e-10 3.0531165e-10 1.2331894e-09 -1.9057074e-09 -125.07969 0 Loop time of 1.70575 on 1 procs for 678 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 = -125.07953321 -125.079691751 -125.079691751 Force two-norm initial, final = 0.181731 5.83386e-12 Force max component initial, final = 0.177685 4.71819e-12 Final line search alpha, max atom move = 1 4.71819e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3872 | 1.3872 | 1.3872 | 0.0 | 81.32 Neigh | 0.054437 | 0.054437 | 0.054437 | 0.0 | 3.19 Comm | 0.051813 | 0.051813 | 0.051813 | 0.0 | 3.04 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.2113 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 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 : 409663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409663 -125.07922 -125.07922 0.31309634 -0.80498891 -0.15862306 1.902901 -125.07922 0 409700 -125.07922 -125.07922 -0.028874097 -0.0078049925 -0.085235748 0.0064184503 -125.07922 0 409800 -125.07922 -125.07922 -0.013519362 -0.042707029 0.0065455133 -0.0043965693 -125.07922 0 409900 -125.07922 -125.07922 -0.0063890428 -0.012034161 -0.011046625 0.0039136575 -125.07922 0 409989 -125.07922 -125.07922 0.0012598859 -0.00070554964 0.0011335288 0.0033516786 -125.07922 0 Loop time of 0.624545 on 1 procs for 326 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 = -125.079217639 -125.079217973 -125.079217973 Force two-norm initial, final = 0.00545169 1.21946e-05 Force max component initial, final = 0.0047116 8.29878e-06 Final line search alpha, max atom move = 1 8.29878e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5277 | 0.5277 | 0.5277 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031679 | 0.031679 | 0.031679 | 0.0 | 5.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.06459 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 409989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409989 -125.08779 -125.08779 -17.661053 7.7681551 -1.5921949 -59.159119 -125.08779 0 410000 -125.08788 -125.08788 -5.4122732 3.2022072 -9.9562609 -9.4827659 -125.08788 0 410100 -125.08791 -125.08791 0.36714093 0.42884242 0.57967857 0.092901808 -125.08791 0 410200 -125.08791 -125.08791 0.11338001 0.2330205 0.1356869 -0.028567358 -125.08791 0 410300 -125.08791 -125.08791 0.046990086 0.22764508 -0.0015662449 -0.085108574 -125.08791 0 410400 -125.08791 -125.08791 -0.00029279784 0.0085647275 -0.016704897 0.0072617758 -125.08791 0 410500 -125.08791 -125.08791 -0.001593569 0.0012529359 -0.0033824014 -0.0026512416 -125.08791 0 410600 -125.08791 -125.08791 -8.5399198e-05 -9.1194391e-05 0.00014155194 -0.00030655514 -125.08791 0 410700 -125.08791 -125.08791 4.4955568e-07 4.873201e-07 5.1372734e-07 3.476196e-07 -125.08791 0 410782 -125.08791 -125.08791 5.2300608e-09 -1.7836217e-09 7.4576657e-09 1.0016138e-08 -125.08791 0 Loop time of 1.46695 on 1 procs for 793 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 = -125.087788207 -125.087906102 -125.087906102 Force two-norm initial, final = 0.150894 4.02393e-11 Force max component initial, final = 0.146479 2.48001e-11 Final line search alpha, max atom move = 1 2.48001e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 80.56 Neigh | 0.049575 | 0.049575 | 0.049575 | 0.0 | 3.38 Comm | 0.04976 | 0.04976 | 0.04976 | 0.0 | 3.39 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1846 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 410782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410782 -125.10532 -125.10532 -37.663462 13.782234 -4.4783296 -122.29429 -125.10532 0 410800 -125.10574 -125.10574 7.3036923 10.185092 20.129195 -8.4032103 -125.10574 0 410900 -125.10581 -125.10581 -2.2178559 -8.0754098 0.58918493 0.8326573 -125.10581 0 411000 -125.10582 -125.10582 -0.11952793 -0.52839112 0.33390859 -0.16410125 -125.10582 0 411100 -125.10582 -125.10582 0.24491339 0.24613986 0.099407219 0.3891931 -125.10582 0 411200 -125.10582 -125.10582 -0.024452384 -0.026137285 -0.022617318 -0.02460255 -125.10582 0 411300 -125.10582 -125.10582 0.0029705439 0.0031643222 0.00078273884 0.0049645708 -125.10582 0 411400 -125.10582 -125.10582 -0.00042867763 9.0726827e-06 -0.00044846568 -0.00084663987 -125.10582 0 411500 -125.10582 -125.10582 9.5054555e-05 4.6868314e-05 7.6379391e-05 0.00016191596 -125.10582 0 411572 -125.10582 -125.10582 1.3754839e-09 -1.2374698e-09 -2.5290915e-09 7.8930131e-09 -125.10582 0 Loop time of 1.72942 on 1 procs for 790 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 = -125.105316304 -125.105821659 -125.105821659 Force two-norm initial, final = 0.311188 4.98082e-11 Force max component initial, final = 0.302783 1.9542e-11 Final line search alpha, max atom move = 1 1.9542e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 77.26 Neigh | 0.14643 | 0.14643 | 0.14643 | 0.0 | 8.47 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 2.97 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.06 Other | | 0.1942 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411572 -125.132 -125.132 -57.766651 17.307265 -7.4395906 -183.16763 -125.132 0 411600 -125.13303 -125.13303 -9.7917285 -13.168691 -10.239 -5.9674946 -125.13303 0 411700 -125.13314 -125.13314 -2.9570476 -3.374972 -0.96782047 -4.5283502 -125.13314 0 411800 -125.13316 -125.13316 -0.14662553 -0.28879647 -0.11093486 -0.040145256 -125.13316 0 411900 -125.13316 -125.13316 -0.00067409091 -0.0019419843 -0.013836101 0.013755813 -125.13316 0 412000 -125.13316 -125.13316 -0.0001404595 0.00013535692 -0.00047688267 -7.9852741e-05 -125.13316 0 412100 -125.13316 -125.13316 -1.0261809e-05 -1.3638778e-05 -1.1220709e-05 -5.9259406e-06 -125.13316 0 412200 -125.13316 -125.13316 -3.7721095e-09 -1.2427968e-08 1.2099655e-08 -1.0988016e-08 -125.13316 0 412285 -125.13316 -125.13316 1.2123557e-09 1.6444175e-09 1.426508e-09 5.6614149e-10 -125.13316 0 Loop time of 2.30467 on 1 procs for 713 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 = -125.131998854 -125.133156097 -125.133156097 Force two-norm initial, final = 0.46533 8.3605e-12 Force max component initial, final = 0.453435 4.06987e-12 Final line search alpha, max atom move = 1 4.06987e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 72.84 Neigh | 0.24115 | 0.24115 | 0.24115 | 0.0 | 10.46 Comm | 0.062014 | 0.062014 | 0.062014 | 0.0 | 2.69 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.3218 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 124 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 : 412285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412285 -125.16811 -125.16811 -77.189833 20.679845 -9.9349867 -242.31436 -125.16811 0 412300 -125.16985 -125.16985 29.854194 -8.6439712 70.903983 27.302572 -125.16985 0 412400 -125.17017 -125.17017 -2.9815813 -2.9472733 -1.2592769 -4.7381937 -125.17017 0 412500 -125.17018 -125.17018 -0.05795603 -0.1306406 -0.18748125 0.14425375 -125.17018 0 412600 -125.17018 -125.17018 -0.064176044 -0.1532943 -0.12182019 0.08258636 -125.17018 0 412700 -125.17018 -125.17018 0.016060046 -0.0043495045 0.0088794785 0.043650163 -125.17018 0 412800 -125.17018 -125.17018 7.8841397e-05 6.2022088e-05 0.0001091196 6.5382501e-05 -125.17018 0 412900 -125.17018 -125.17018 1.4151952e-05 2.1930483e-05 7.6662904e-06 1.2859083e-05 -125.17018 0 413000 -125.17018 -125.17018 3.7170909e-08 1.2667835e-07 -4.1552582e-08 2.6386957e-08 -125.17018 0 413063 -125.17018 -125.17018 1.2081999e-08 -2.4292244e-08 4.7273078e-08 1.3265164e-08 -125.17018 0 Loop time of 1.46371 on 1 procs for 778 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 = -125.168107171 -125.170175633 -125.170175633 Force two-norm initial, final = 0.615124 1.35995e-10 Force max component initial, final = 0.59973 1.16972e-10 Final line search alpha, max atom move = 1 1.16972e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 76.39 Neigh | 0.16495 | 0.16495 | 0.16495 | 0.0 | 11.27 Comm | 0.046573 | 0.046573 | 0.046573 | 0.0 | 3.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.133 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 110 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 : 413063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413063 -125.2139 -125.2139 -95.82031 24.669771 -12.967628 -299.16307 -125.2139 0 413100 -125.2169 -125.2169 5.5138176 1.3971756 13.28892 1.8553572 -125.2169 0 413200 -125.21712 -125.21712 -1.6989875 -9.8807396 1.6012954 3.1824818 -125.21712 0 413300 -125.21712 -125.21712 -0.074884291 0.0020621922 0.22910935 -0.45582441 -125.21712 0 413400 -125.21712 -125.21712 0.044782893 0.037059311 0.011505482 0.085783886 -125.21712 0 413500 -125.21712 -125.21712 -0.0041520433 0.058766375 -0.10183872 0.030616215 -125.21712 0 413600 -125.21712 -125.21712 -0.0020544941 -0.0012952941 -0.00082572446 -0.0040424637 -125.21712 0 413700 -125.21712 -125.21712 0.0013781102 0.0012942074 0.0010995544 0.0017405687 -125.21712 0 413706 -125.21712 -125.21712 0.00061788781 0.00070430028 0.00091797079 0.00023139236 -125.21712 0 Loop time of 1.41501 on 1 procs for 643 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 = -125.213901548 -125.217124029 -125.217124029 Force two-norm initial, final = 0.759341 4.73209e-06 Force max component initial, final = 0.740226 2.27066e-06 Final line search alpha, max atom move = 1 2.27066e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98927 | 0.98927 | 0.98927 | 0.0 | 69.91 Neigh | 0.26275 | 0.26275 | 0.26275 | 0.0 | 18.57 Comm | 0.045199 | 0.045199 | 0.045199 | 0.0 | 3.19 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1168 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413706 -125.26954 -125.26954 -115.39321 24.723492 -16.085759 -354.81737 -125.26954 0 413800 -125.27409 -125.27409 -0.79282654 -1.1070417 0.12865536 -1.4000933 -125.27409 0 413900 -125.27414 -125.27414 -0.014105991 1.1540791 -0.23565589 -0.96074114 -125.27414 0 414000 -125.27414 -125.27414 0.33166042 0.1278415 0.54589572 0.32124403 -125.27414 0 414100 -125.27414 -125.27414 0.13983461 0.099153764 0.14884434 0.17150573 -125.27414 0 414200 -125.27414 -125.27414 -0.0098839845 -0.003030453 -0.010858427 -0.015763074 -125.27414 0 414300 -125.27414 -125.27414 0.00014511418 0.00021945414 0.00025961102 -4.3722604e-05 -125.27414 0 414400 -125.27414 -125.27414 -2.936203e-05 -0.00010026857 -1.565398e-05 2.783646e-05 -125.27414 0 414500 -125.27414 -125.27414 3.8700989e-09 3.5773887e-08 2.5225164e-08 -4.9388755e-08 -125.27414 0 414600 -125.27414 -125.27414 -3.6390725e-10 -1.3222378e-09 -4.436526e-10 6.7416865e-10 -125.27414 0 414675 -125.27414 -125.27414 -1.8447198e-10 5.7303287e-10 -1.3004534e-09 1.7400459e-10 -125.27414 0 Loop time of 2.32096 on 1 procs for 969 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 = -125.269535609 -125.274137906 -125.274137906 Force two-norm initial, final = 0.89965 4.63358e-12 Force max component initial, final = 0.877633 3.21548e-12 Final line search alpha, max atom move = 1 3.21548e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8557 | 1.8557 | 1.8557 | 0.0 | 79.95 Neigh | 0.13779 | 0.13779 | 0.13779 | 0.0 | 5.94 Comm | 0.092662 | 0.092662 | 0.092662 | 0.0 | 3.99 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.05 Other | | 0.2334 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 414675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414675 -125.3349 -125.3349 -129.50052 27.237203 -15.343289 -400.39548 -125.3349 0 414700 -125.3402 -125.3402 2.1573983 -21.062587 -0.29648942 27.831271 -125.3402 0 414800 -125.34087 -125.34087 -12.327014 -27.926868 0.7805742 -9.8347478 -125.34087 0 414900 -125.34095 -125.34095 -0.13187256 0.58131912 0.78997333 -1.7669101 -125.34095 0 415000 -125.34095 -125.34095 -0.098023429 -0.36149167 -0.89375907 0.96118045 -125.34095 0 415100 -125.34095 -125.34095 0.19540125 0.22304765 -0.046480713 0.40963681 -125.34095 0 415200 -125.34095 -125.34095 -0.010136753 -0.1034199 -0.050931544 0.12394119 -125.34095 0 415300 -125.34095 -125.34095 0.17596343 0.38621294 0.11171363 0.029963724 -125.34095 0 415400 -125.34095 -125.34095 0.0008297332 -0.00077213971 0.0023199765 0.00094136283 -125.34095 0 415500 -125.34095 -125.34095 3.4084307e-05 5.6008855e-05 0.00013782515 -9.1581081e-05 -125.34095 0 415600 -125.34095 -125.34095 8.5231586e-07 -1.3295644e-06 -2.0575069e-06 5.9440189e-06 -125.34095 0 415626 -125.34095 -125.34095 2.1064753e-07 -7.2670053e-07 1.3670639e-07 1.2219367e-06 -125.34095 0 Loop time of 1.62417 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 = -125.334898003 -125.340949985 -125.340949985 Force two-norm initial, final = 1.01507 7.99889e-09 Force max component initial, final = 0.989965 3.02127e-09 Final line search alpha, max atom move = 1 3.02127e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 71.63 Neigh | 0.2449 | 0.2449 | 0.2449 | 0.0 | 15.08 Comm | 0.062109 | 0.062109 | 0.062109 | 0.0 | 3.82 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.07 Other | | 0.1524 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48633 ave 48633 max 48633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48633 Ave neighs/atom = 419.25 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415626 -125.40897 -125.40897 -144.46658 22.794783 -16.153636 -440.04089 -125.40897 0 415700 -125.41622 -125.41622 0.40943803 -0.34467171 2.5282794 -0.95529365 -125.41622 0 415800 -125.41635 -125.41635 -0.47562583 -1.3122611 0.5050126 -0.61962897 -125.41635 0 415900 -125.41635 -125.41635 -0.060405153 -0.054686973 -0.07234831 -0.054180175 -125.41635 0 416000 -125.41636 -125.41636 0.095260967 0.13007194 0.10777062 0.047940343 -125.41636 0 416100 -125.41636 -125.41636 0.00021673292 0.00013006089 0.00063310096 -0.00011296309 -125.41636 0 416200 -125.41636 -125.41636 6.3082651e-05 4.224862e-05 6.6439292e-06 0.0001403554 -125.41636 0 416300 -125.41636 -125.41636 2.7051368e-07 3.810759e-07 3.472267e-07 8.3238428e-08 -125.41636 0 416357 -125.41636 -125.41636 6.7767638e-09 -1.0048591e-07 1.061494e-07 1.4666796e-08 -125.41636 0 Loop time of 1.49133 on 1 procs for 731 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 = -125.408970386 -125.416355262 -125.416355262 Force two-norm initial, final = 1.1143 3.74119e-10 Force max component initial, final = 1.08749 2.62217e-10 Final line search alpha, max atom move = 1 2.62217e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 77.85 Neigh | 0.14058 | 0.14058 | 0.14058 | 0.0 | 9.43 Comm | 0.055088 | 0.055088 | 0.055088 | 0.0 | 3.69 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.06 Other | | 0.1336 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 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 : 416357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416357 -125.48921 -125.48921 -151.99258 16.078831 -14.626762 -457.4298 -125.48921 0 416400 -125.49695 -125.49695 -16.397499 -39.203317 -25.740965 15.751784 -125.49695 0 416500 -125.49741 -125.49741 0.77893846 3.0610898 -0.1622165 -0.56205795 -125.49741 0 416600 -125.49742 -125.49742 -3.50621 -11.569884 4.2017125 -3.150458 -125.49742 0 416700 -125.49742 -125.49742 -0.64870725 0.13815603 -0.49698607 -1.5872917 -125.49742 0 416800 -125.49742 -125.49742 0.30876238 0.29790912 0.15624776 0.47213026 -125.49742 0 416900 -125.49742 -125.49742 0.27939316 0.42584589 0.21255692 0.19977667 -125.49742 0 417000 -125.49742 -125.49742 -0.0087394205 0.077515475 -0.12979278 0.026059039 -125.49742 0 417100 -125.49742 -125.49742 -0.096360319 -0.027309546 -0.17011728 -0.091654135 -125.49742 0 417200 -125.49742 -125.49742 -0.001463644 -0.0011182488 -0.0016050423 -0.001667641 -125.49742 0 417300 -125.49742 -125.49742 -3.8855721e-06 -4.5131684e-05 -1.5343244e-06 3.5009292e-05 -125.49742 0 417400 -125.49742 -125.49742 -3.0127911e-08 -3.8967005e-08 -5.4437183e-08 3.0204557e-09 -125.49742 0 417496 -125.49742 -125.49742 -2.3729596e-09 -6.509901e-09 -4.0963105e-10 -1.9934667e-10 -125.49742 0 Loop time of 2.80549 on 1 procs for 1139 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 = -125.489208096 -125.497423055 -125.497423055 Force two-norm initial, final = 1.15774 1.62134e-11 Force max component initial, final = 1.12991 1.60702e-11 Final line search alpha, max atom move = 1 1.60702e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1488 | 2.1488 | 2.1488 | 0.0 | 76.59 Neigh | 0.1638 | 0.1638 | 0.1638 | 0.0 | 5.84 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 4.53 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.01362 | 0.01362 | 0.01362 | 0.0 | 0.49 Other | | 0.3519 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417496 -125.57075 -125.57075 -152.43798 4.7335848 -11.338858 -450.70867 -125.57075 0 417500 -125.57452 -125.57452 -25.046903 161.2776 298.46037 -534.87868 -125.57452 0 417600 -125.57862 -125.57862 -16.84125 12.444589 -22.571992 -40.396346 -125.57862 0 417700 -125.5788 -125.5788 -0.17095972 -0.56590804 0.53203394 -0.47900507 -125.5788 0 417800 -125.57881 -125.57881 0.39718773 -0.65992156 1.0714467 0.78003803 -125.57881 0 417900 -125.57881 -125.57881 0.061337785 0.062331703 0.0639111 0.057770552 -125.57881 0 418000 -125.57881 -125.57881 0.020668952 0.095718399 0.024571325 -0.058282869 -125.57881 0 418100 -125.57881 -125.57881 0.010332364 -0.017733444 0.054438675 -0.0057081383 -125.57881 0 418200 -125.57881 -125.57881 0.00042417534 -0.004609916 0.0075401059 -0.0016576638 -125.57881 0 418300 -125.57881 -125.57881 -3.3943007e-05 0.00032842049 0.00018165793 -0.00061190744 -125.57881 0 418400 -125.57881 -125.57881 -1.2077602e-05 -2.1209741e-05 -1.751936e-06 -1.3271129e-05 -125.57881 0 418500 -125.57881 -125.57881 -7.0988563e-08 -4.4350639e-08 -8.3328514e-08 -8.5286536e-08 -125.57881 0 418600 -125.57881 -125.57881 6.1797817e-09 -2.1041763e-09 -3.8257422e-09 2.4469264e-08 -125.57881 0 418700 -125.57881 -125.57881 9.0471972e-10 -1.0196871e-09 2.717582e-09 1.0162643e-09 -125.57881 0 418716 -125.57881 -125.57881 -2.4605569e-09 -5.4431879e-09 2.2011247e-09 -4.1396075e-09 -125.57881 0 Loop time of 2.44003 on 1 procs for 1220 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 = -125.570746736 -125.578808548 -125.578808548 Force two-norm initial, final = 1.1399 1.78102e-11 Force max component initial, final = 1.11274 1.34303e-11 Final line search alpha, max atom move = 1 1.34303e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9283 | 1.9283 | 1.9283 | 0.0 | 79.03 Neigh | 0.19633 | 0.19633 | 0.19633 | 0.0 | 8.05 Comm | 0.075786 | 0.075786 | 0.075786 | 0.0 | 3.11 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.06 Other | | 0.2378 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418716 -125.64557 -125.64557 -133.78806 -6.3828871 0.94389228 -395.92518 -125.64557 0 418800 -125.65186 -125.65186 -4.0013304 -4.2872501 -4.2967804 -3.4199608 -125.65186 0 418900 -125.65196 -125.65196 1.36351 0.40292058 0.82190328 2.8657062 -125.65196 0 419000 -125.65196 -125.65196 0.093673734 0.31658512 -0.10153465 0.06597073 -125.65196 0 419100 -125.65196 -125.65196 -0.032521608 -0.16014093 0.061751723 0.00082438183 -125.65196 0 419200 -125.65196 -125.65196 -0.002708355 -0.0029671692 -0.0037058913 -0.0014520045 -125.65196 0 419300 -125.65196 -125.65196 7.3775358e-07 -2.9980541e-06 -7.5219926e-06 1.2733307e-05 -125.65196 0 419400 -125.65196 -125.65196 1.9842714e-07 3.606054e-07 -2.5410529e-07 4.8878132e-07 -125.65196 0 419500 -125.65196 -125.65196 2.5964634e-08 -3.2018536e-09 6.1120618e-08 1.9975137e-08 -125.65196 0 419527 -125.65196 -125.65196 -1.8578806e-09 -6.6861724e-10 -2.3642179e-09 -2.5408066e-09 -125.65196 0 Loop time of 1.46243 on 1 procs for 811 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 = -125.645574705 -125.651960855 -125.651960855 Force two-norm initial, final = 1.00175 1.03512e-11 Force max component initial, final = 0.977011 6.27038e-12 Final line search alpha, max atom move = 1 6.27038e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 76.54 Neigh | 0.13628 | 0.13628 | 0.13628 | 0.0 | 9.32 Comm | 0.053875 | 0.053875 | 0.053875 | 0.0 | 3.68 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.07 Other | | 0.1516 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 136 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419527 -125.70244 -125.70244 -100.24566 -23.249093 14.366433 -291.85433 -125.70244 0 419600 -125.70575 -125.70575 -11.96173 2.6997555 -12.962505 -25.622442 -125.70575 0 419700 -125.70585 -125.70585 -0.12995138 -0.24784275 -0.20724019 0.065228799 -125.70585 0 419800 -125.70585 -125.70585 0.19214536 0.79018312 -0.41950511 0.20575807 -125.70585 0 419900 -125.70585 -125.70585 -0.025600998 -0.0010382634 -0.092522049 0.016757318 -125.70585 0 420000 -125.70585 -125.70585 -0.00090601548 -0.00046391815 -0.0010720126 -0.0011821157 -125.70585 0 420100 -125.70585 -125.70585 -3.6731669e-07 -3.0431617e-05 6.9126321e-05 -3.9796654e-05 -125.70585 0 420200 -125.70585 -125.70585 7.5760093e-08 3.0633711e-07 -1.1057948e-08 -6.7998883e-08 -125.70585 0 420300 -125.70585 -125.70585 6.1371027e-09 4.4868087e-09 7.0663632e-09 6.8581361e-09 -125.70585 0 420325 -125.70585 -125.70585 1.1045232e-09 -3.6415364e-11 1.0415837e-09 2.3084011e-09 -125.70585 0 Loop time of 1.59674 on 1 procs for 798 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 = -125.702437465 -125.705852656 -125.705852656 Force two-norm initial, final = 0.741586 6.81431e-12 Force max component initial, final = 0.719897 5.69437e-12 Final line search alpha, max atom move = 1 5.69437e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 76.57 Neigh | 0.19057 | 0.19057 | 0.19057 | 0.0 | 11.93 Comm | 0.058459 | 0.058459 | 0.058459 | 0.0 | 3.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1239 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 Neighbor list builds = 129 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420325 -125.72972 -125.72972 -48.751475 -41.306356 30.989678 -135.93775 -125.72972 0 420400 -125.73042 -125.73042 -1.2874641 -2.1071165 -0.52771957 -1.2275562 -125.73042 0 420500 -125.73043 -125.73043 0.027468495 0.077359478 0.28915243 -0.28410642 -125.73043 0 420600 -125.73043 -125.73043 0.041686155 -0.024961183 0.087906129 0.062113518 -125.73043 0 420700 -125.73043 -125.73043 0.00019691604 -0.002706811 -0.0017093314 0.0050068906 -125.73043 0 420800 -125.73043 -125.73043 -3.2290761e-06 7.1989733e-05 3.4147391e-05 -0.00011582435 -125.73043 0 420900 -125.73043 -125.73043 -2.2695019e-08 3.5382512e-07 -4.9396245e-07 7.2052273e-08 -125.73043 0 421000 -125.73043 -125.73043 4.5294545e-10 5.6110398e-09 -2.1371364e-09 -2.115067e-09 -125.73043 0 421020 -125.73043 -125.73043 -2.6608999e-08 -2.7339737e-08 -1.6149114e-08 -3.6338147e-08 -125.73043 0 Loop time of 1.09018 on 1 procs for 695 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 = -125.729721081 -125.730433059 -125.730433059 Force two-norm initial, final = 0.366715 1.19101e-10 Force max component initial, final = 0.33521 8.96093e-11 Final line search alpha, max atom move = 1 8.96093e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83871 | 0.83871 | 0.83871 | 0.0 | 76.93 Neigh | 0.095167 | 0.095167 | 0.095167 | 0.0 | 8.73 Comm | 0.051437 | 0.051437 | 0.051437 | 0.0 | 4.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1039 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 421020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421020 -125.72205 -125.72205 13.329734 -57.942711 49.530533 48.40138 -125.72205 0 421100 -125.72216 -125.72216 -0.4573113 -0.75030237 1.8878621 -2.5094936 -125.72216 0 421200 -125.72216 -125.72216 0.099629667 0.17489939 0.077519154 0.046470459 -125.72216 0 421300 -125.72216 -125.72216 0.00064045136 0.00051553547 0.00059205202 0.00081376658 -125.72216 0 421400 -125.72216 -125.72216 5.8263219e-07 -0.00016155479 0.00015010568 1.3197005e-05 -125.72216 0 421411 -125.72216 -125.72216 -1.5803281e-06 -4.2662824e-05 3.7125949e-05 7.9589146e-07 -125.72216 0 Loop time of 0.913201 on 1 procs for 391 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 = -125.722053949 -125.722159915 -125.722159915 Force two-norm initial, final = 0.22444 4.49551e-07 Force max component initial, final = 0.142862 1.05205e-07 Final line search alpha, max atom move = 1 1.05205e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69009 | 0.69009 | 0.69009 | 0.0 | 75.57 Neigh | 0.076981 | 0.076981 | 0.076981 | 0.0 | 8.43 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 4.14 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.06 Other | | 0.1077 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48733 ave 48733 max 48733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48733 Ave neighs/atom = 420.112 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 : 421411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421411 -125.68444 -125.68444 74.313923 -61.265204 64.830214 219.37676 -125.68444 0 421500 -125.68613 -125.68613 9.4027618 10.248462 10.972789 6.9870352 -125.68613 0 421600 -125.68615 -125.68615 0.38038865 -0.64382095 0.34222291 1.442764 -125.68615 0 421700 -125.68615 -125.68615 0.12581751 -0.20231529 0.10926517 0.47050265 -125.68615 0 421800 -125.68615 -125.68615 -0.54802442 -0.69111288 -0.35693896 -0.59602143 -125.68615 0 421900 -125.68615 -125.68615 0.0068237571 0.0092432181 -0.0080902222 0.019318275 -125.68615 0 422000 -125.68615 -125.68615 9.9262243e-05 0.00016981439 -8.3751098e-05 0.00021172343 -125.68615 0 422100 -125.68615 -125.68615 8.0606015e-06 -3.1753671e-05 3.4412518e-05 2.1522957e-05 -125.68615 0 422200 -125.68615 -125.68615 -2.4274618e-10 -2.4532703e-08 1.3052316e-08 1.0752148e-08 -125.68615 0 422243 -125.68615 -125.68615 -1.897956e-10 -2.1871912e-09 3.7478595e-10 1.2430185e-09 -125.68615 0 Loop time of 1.58683 on 1 procs for 832 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 = -125.684442126 -125.686146542 -125.686146542 Force two-norm initial, final = 0.596998 1.03274e-11 Force max component initial, final = 0.540911 5.39482e-12 Final line search alpha, max atom move = 1 5.39482e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2391 | 1.2391 | 1.2391 | 0.0 | 78.08 Neigh | 0.11385 | 0.11385 | 0.11385 | 0.0 | 7.17 Comm | 0.063924 | 0.063924 | 0.063924 | 0.0 | 4.03 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.07 Other | | 0.1687 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422243 -125.62898 -125.62898 113.0495 -68.062325 71.405422 335.80539 -125.62898 0 422300 -125.63257 -125.63257 -20.129076 1.2936124 -21.365594 -40.315247 -125.63257 0 422400 -125.63274 -125.63274 -6.128945 -6.6782556 -21.934298 10.225719 -125.63274 0 422500 -125.63275 -125.63275 0.72457561 1.3621018 -1.8981286 2.7097537 -125.63275 0 422600 -125.63275 -125.63275 -0.11794167 -0.21824392 -0.49991551 0.36433444 -125.63275 0 422700 -125.63275 -125.63275 0.0053732531 0.006375601 0.0038443853 0.0058997728 -125.63275 0 422800 -125.63275 -125.63275 -0.00018914275 -0.00089480924 0.00027534545 5.2035536e-05 -125.63275 0 422900 -125.63275 -125.63275 -1.3773226e-06 -1.4542681e-05 3.8353216e-06 6.5753913e-06 -125.63275 0 423000 -125.63275 -125.63275 -1.7139885e-09 1.2256327e-07 1.4095591e-07 -2.6866115e-07 -125.63275 0 423054 -125.63275 -125.63275 -4.5551231e-09 -5.436143e-09 8.4193635e-10 -9.0711626e-09 -125.63275 0 Loop time of 1.42139 on 1 procs for 811 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 = -125.628979083 -125.632751677 -125.632751677 Force two-norm initial, final = 0.883407 2.86892e-11 Force max component initial, final = 0.828145 2.23692e-11 Final line search alpha, max atom move = 1 2.23692e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 75.85 Neigh | 0.14153 | 0.14153 | 0.14153 | 0.0 | 9.96 Comm | 0.054625 | 0.054625 | 0.054625 | 0.0 | 3.84 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.146 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423054 -125.58576 -125.58576 97.0591 22.528446 -8.5079908 277.15685 -125.58576 0 423100 -125.5882 -125.5882 12.241289 -24.690523 24.916752 36.497638 -125.5882 0 423200 -125.58831 -125.58831 0.14107042 1.6414477 -5.9038151 4.6855787 -125.58831 0 423300 -125.58831 -125.58831 0.1067676 -0.47816664 0.85358469 -0.05511525 -125.58831 0 423400 -125.58831 -125.58831 -0.0089282338 -0.013315196 0.037354749 -0.050824254 -125.58831 0 423500 -125.58831 -125.58831 -0.00021060066 -0.0010997656 0.00095616331 -0.00048819973 -125.58831 0 423600 -125.58831 -125.58831 -9.9907921e-06 -3.8073441e-05 -5.2364575e-05 6.046564e-05 -125.58831 0 423665 -125.58831 -125.58831 2.3827829e-08 5.0568107e-07 -4.5894198e-07 2.4744392e-08 -125.58831 0 Loop time of 1.08649 on 1 procs for 611 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 = -125.585758528 -125.588313864 -125.588313864 Force two-norm initial, final = 0.703379 7.32151e-09 Force max component initial, final = 0.683711 1.61886e-09 Final line search alpha, max atom move = 1 1.61886e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77629 | 0.77629 | 0.77629 | 0.0 | 71.45 Neigh | 0.13677 | 0.13677 | 0.13677 | 0.0 | 12.59 Comm | 0.03909 | 0.03909 | 0.03909 | 0.0 | 3.60 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.07 Other | | 0.1335 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 Neighbor list builds = 132 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 : 423665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423665 -125.51905 -125.51905 138.65177 -57.811121 60.052802 413.71363 -125.51905 0 423700 -125.52412 -125.52412 4.7172539 8.1866767 13.428922 -7.4638365 -125.52412 0 423800 -125.52456 -125.52456 -0.23594561 -0.16895713 -0.2869613 -0.25191839 -125.52456 0 423900 -125.52457 -125.52457 0.073605869 0.78345333 0.65569726 -1.218333 -125.52457 0 424000 -125.52457 -125.52457 -0.016485852 -0.031827114 -0.0056541466 -0.011976296 -125.52457 0 424100 -125.52457 -125.52457 -0.049025531 -0.011467579 -0.053759399 -0.081849615 -125.52457 0 424200 -125.52457 -125.52457 0.0006665102 -0.00075579742 -0.0057758437 0.0085311717 -125.52457 0 424300 -125.52457 -125.52457 0.0020940179 0.0030978879 0.0019469156 0.0012372501 -125.52457 0 424302 -125.52457 -125.52457 -0.00056373841 -0.00049725151 -0.0013039777 0.00011001402 -125.52457 0 Loop time of 1.54607 on 1 procs for 637 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 = -125.519054288 -125.524567346 -125.524567346 Force two-norm initial, final = 1.06652 3.79694e-06 Force max component initial, final = 1.02084 3.21854e-06 Final line search alpha, max atom move = 1 3.21854e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 76.26 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 10.26 Comm | 0.081222 | 0.081222 | 0.081222 | 0.0 | 5.25 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.05 Other | | 0.1263 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 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 : 424302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424302 -125.45843 -125.45843 138.0258 -49.942293 54.562557 409.45713 -125.45843 0 424400 -125.46358 -125.46358 1.1567277 3.4904167 -0.43088354 0.41065005 -125.46358 0 424500 -125.46362 -125.46362 -0.43596302 -1.6538402 -1.4839607 1.8299118 -125.46362 0 424600 -125.46362 -125.46362 -0.28049995 -0.49433776 -0.13817533 -0.20898677 -125.46362 0 424700 -125.46362 -125.46362 0.16895944 0.24502693 -0.1425771 0.40442849 -125.46362 0 424800 -125.46362 -125.46362 -0.072773604 -0.16304743 -0.032691592 -0.022581789 -125.46362 0 424900 -125.46362 -125.46362 0.035352568 -0.010526783 0.053511237 0.063073251 -125.46362 0 425000 -125.46362 -125.46362 -0.014930299 -0.021079117 -0.014527083 -0.0091846975 -125.46362 0 425038 -125.46362 -125.46362 -0.0060367171 0.0020762912 -0.005093003 -0.01509344 -125.46362 0 Loop time of 1.06602 on 1 procs for 736 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 = -125.458430083 -125.463621049 -125.463621049 Force two-norm initial, final = 1.05075 5.6484e-05 Force max component initial, final = 1.01072 3.72555e-05 Final line search alpha, max atom move = 1 3.72555e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80868 | 0.80868 | 0.80868 | 0.0 | 75.86 Neigh | 0.11129 | 0.11129 | 0.11129 | 0.0 | 10.44 Comm | 0.042004 | 0.042004 | 0.042004 | 0.0 | 3.94 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.08 Other | | 0.103 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425038 -125.40526 -125.40526 120.24906 -47.745848 46.085073 362.40795 -125.40526 0 425100 -125.40925 -125.40925 13.680577 -1.7680599 37.077307 5.7324832 -125.40925 0 425200 -125.40939 -125.40939 -1.8257113 -0.0039584502 -4.7693667 -0.70380873 -125.40939 0 425300 -125.40939 -125.40939 0.15796381 0.44637679 -0.056045935 0.083560574 -125.40939 0 425400 -125.40939 -125.40939 0.059823894 0.028188376 0.10330683 0.047976477 -125.40939 0 425500 -125.40939 -125.40939 2.1888958e-06 -0.00018937538 -0.00019856332 0.00039450539 -125.40939 0 425600 -125.40939 -125.40939 1.9808466e-07 -2.8504506e-06 -3.5869483e-06 7.0316529e-06 -125.40939 0 425624 -125.40939 -125.40939 3.3319822e-05 3.8848245e-05 2.8326755e-05 3.2784467e-05 -125.40939 0 Loop time of 0.91897 on 1 procs for 586 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 = -125.405256965 -125.409393092 -125.409393092 Force two-norm initial, final = 0.930868 1.47184e-07 Force max component initial, final = 0.894919 9.59708e-08 Final line search alpha, max atom move = 1 9.59708e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67478 | 0.67478 | 0.67478 | 0.0 | 73.43 Neigh | 0.11925 | 0.11925 | 0.11925 | 0.0 | 12.98 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 4.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.08602 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425624 -125.36097 -125.36097 102.43973 -37.115982 38.189099 306.24606 -125.36097 0 425700 -125.36387 -125.36387 -2.1904591 -0.33737653 0.66512261 -6.8991234 -125.36387 0 425800 -125.36392 -125.36392 0.37589858 1.4295173 0.22267758 -0.52449915 -125.36392 0 425900 -125.36392 -125.36392 0.29575672 0.42713297 -0.21784838 0.67798556 -125.36392 0 426000 -125.36392 -125.36392 0.47884356 0.70481959 -0.044628884 0.77633998 -125.36392 0 426100 -125.36392 -125.36392 -0.097442877 1.0321257 -0.3427599 -0.98169445 -125.36392 0 426200 -125.36392 -125.36392 0.034416805 0.043227196 0.0038836447 0.056139576 -125.36392 0 426300 -125.36392 -125.36392 0.042258235 0.044986738 0.045670816 0.036117151 -125.36392 0 426400 -125.36392 -125.36392 0.033792798 0.036054914 0.035881912 0.029441568 -125.36392 0 426500 -125.36392 -125.36392 0.00058816054 0.0010904553 0.00057196962 0.00010205671 -125.36392 0 426600 -125.36392 -125.36392 4.5619794e-07 4.1484447e-06 1.2847596e-06 -4.0646105e-06 -125.36392 0 426700 -125.36392 -125.36392 1.1244259e-08 -1.6036552e-07 1.9467999e-07 -5.8169757e-10 -125.36392 0 426800 -125.36392 -125.36392 2.7908933e-09 1.0166841e-08 -4.0450299e-09 2.2508694e-09 -125.36392 0 426805 -125.36392 -125.36392 -2.9935247e-09 -5.6727371e-09 3.2778219e-09 -6.5856588e-09 -125.36392 0 Loop time of 1.6952 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.360968247 -125.363924728 -125.363924728 Force two-norm initial, final = 0.78531 2.307e-11 Force max component initial, final = 0.756494 1.62677e-11 Final line search alpha, max atom move = 1 1.62677e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 79.91 Neigh | 0.10034 | 0.10034 | 0.10034 | 0.0 | 5.92 Comm | 0.066644 | 0.066644 | 0.066644 | 0.0 | 3.93 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.08 Other | | 0.172 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 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 : 426805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426805 -125.32628 -125.32628 79.405511 -31.536867 28.92984 240.82356 -125.32628 0 426900 -125.32811 -125.32811 7.4373078 6.4349071 11.994933 3.8820829 -125.32811 0 427000 -125.32813 -125.32813 0.17525229 -0.41094363 -0.3949569 1.3316574 -125.32813 0 427100 -125.32813 -125.32813 0.01091871 0.29015942 0.3737512 -0.63115449 -125.32813 0 427200 -125.32813 -125.32813 0.0036138958 -0.0030476777 0.01914604 -0.0052566749 -125.32813 0 427300 -125.32813 -125.32813 0.0048368703 0.0056974038 0.0077519992 0.0010612079 -125.32813 0 427400 -125.32813 -125.32813 5.3603317e-05 5.7065157e-05 0.00011623244 -1.2487645e-05 -125.32813 0 427500 -125.32813 -125.32813 4.4580632e-07 3.7310085e-07 1.767144e-06 -8.0282589e-07 -125.32813 0 427600 -125.32813 -125.32813 -6.7123175e-09 -1.8021267e-08 8.7424118e-09 -1.0858097e-08 -125.32813 0 427700 -125.32813 -125.32813 1.8168422e-09 4.5180776e-09 3.293987e-09 -2.3615381e-09 -125.32813 0 427771 -125.32813 -125.32813 -1.3412713e-11 -4.8158849e-11 1.4655811e-10 -1.386374e-10 -125.32813 0 Loop time of 1.30589 on 1 procs for 966 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 = -125.326283915 -125.328129837 -125.328129837 Force two-norm initial, final = 0.617936 1.79195e-12 Force max component initial, final = 0.595064 6.36784e-13 Final line search alpha, max atom move = 1 6.36784e-13 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 78.99 Neigh | 0.099259 | 0.099259 | 0.099259 | 0.0 | 7.60 Comm | 0.050214 | 0.050214 | 0.050214 | 0.0 | 3.85 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.07 Other | | 0.1237 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427771 -125.30138 -125.30138 56.852414 -24.444261 20.932393 174.06911 -125.30138 0 427800 -125.30224 -125.30224 9.7907969 -1.0834869 15.541008 14.91487 -125.30224 0 427900 -125.30234 -125.30234 -0.46429339 -0.74832238 0.14594079 -0.79049859 -125.30234 0 428000 -125.30234 -125.30234 0.10096608 0.16870797 0.38884805 -0.25465778 -125.30234 0 428100 -125.30234 -125.30234 0.22264114 0.30672228 0.15561455 0.20558659 -125.30234 0 428200 -125.30234 -125.30234 -0.001311324 -0.0011868452 -0.0012868687 -0.0014602582 -125.30234 0 428300 -125.30234 -125.30234 -3.5151603e-07 -6.9280872e-06 1.9223411e-06 3.951198e-06 -125.30234 0 428332 -125.30234 -125.30234 -1.3112062e-07 -7.5177667e-07 8.8339369e-07 -5.2497888e-07 -125.30234 0 Loop time of 0.781646 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.301375623 -125.30234137 -125.30234137 Force two-norm initial, final = 0.447046 6.0029e-09 Force max component initial, final = 0.43022 2.18369e-09 Final line search alpha, max atom move = 1 2.18369e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60266 | 0.60266 | 0.60266 | 0.0 | 77.10 Neigh | 0.074558 | 0.074558 | 0.074558 | 0.0 | 9.54 Comm | 0.030972 | 0.030972 | 0.030972 | 0.0 | 3.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.08 Other | | 0.07267 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 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 : 428332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428332 -125.28636 -125.28636 36.707934 -11.731015 12.771737 109.08308 -125.28636 0 428400 -125.28671 -125.28671 0.39831298 0.62319867 0.3314976 0.24024266 -125.28671 0 428500 -125.28672 -125.28672 -0.068205338 -0.078786425 -0.050783918 -0.075045673 -125.28672 0 428600 -125.28672 -125.28672 0.0061111935 -0.012405713 0.010006075 0.020733218 -125.28672 0 428700 -125.28672 -125.28672 -0.15822181 0.046963667 -0.29783115 -0.22379795 -125.28672 0 428800 -125.28672 -125.28672 0.0031336939 0.00059200622 -0.0070320168 0.015841092 -125.28672 0 428900 -125.28672 -125.28672 7.6761554e-06 5.3268708e-05 -2.0889207e-05 -9.3510348e-06 -125.28672 0 429000 -125.28672 -125.28672 -4.3332038e-06 -4.4968272e-06 -3.2397226e-06 -5.2630617e-06 -125.28672 0 429100 -125.28672 -125.28672 -4.6934834e-08 1.8585677e-09 -1.6837e-07 2.5706935e-08 -125.28672 0 429168 -125.28672 -125.28672 4.5472502e-10 2.3030894e-09 -6.398943e-10 -2.9902006e-10 -125.28672 0 Loop time of 1.08861 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.286356747 -125.286722681 -125.286722681 Force two-norm initial, final = 0.278613 1.6465e-11 Force max component initial, final = 0.269651 5.6939e-12 Final line search alpha, max atom move = 1 5.6939e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89743 | 0.89743 | 0.89743 | 0.0 | 82.44 Neigh | 0.042052 | 0.042052 | 0.042052 | 0.0 | 3.86 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 3.73 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.08 Other | | 0.1074 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48637 ave 48637 max 48637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48637 Ave neighs/atom = 419.284 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 : 429168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429168 -125.2812 -125.2812 12.40384 -5.0337165 5.1425148 37.102721 -125.2812 0 429200 -125.28124 -125.28124 -1.7324624 0.92210812 -0.12807053 -5.9914249 -125.28124 0 429300 -125.28124 -125.28124 0.17411418 -0.14270442 0.83760513 -0.17255817 -125.28124 0 429400 -125.28124 -125.28124 0.0065762597 -0.12796077 0.09386553 0.053824017 -125.28124 0 429500 -125.28124 -125.28124 0.13603691 0.13661529 0.0097858964 0.26170956 -125.28124 0 429600 -125.28124 -125.28124 0.037346925 -0.0029354468 0.066177236 0.048798987 -125.28124 0 429700 -125.28124 -125.28124 0.0054425372 0.00031773428 0.009869428 0.0061404494 -125.28124 0 429800 -125.28124 -125.28124 0.0014926908 -0.0019898785 0.0005767485 0.0058912023 -125.28124 0 429900 -125.28124 -125.28124 0.00018779236 0.00060199119 -0.00022630121 0.00018768711 -125.28124 0 430000 -125.28124 -125.28124 -2.3158913e-09 -1.1868871e-08 -1.1647557e-08 1.6568754e-08 -125.28124 0 430100 -125.28124 -125.28124 9.2705178e-10 -6.0673488e-09 7.1026412e-09 1.7458629e-09 -125.28124 0 430133 -125.28124 -125.28124 7.7803564e-10 3.0676276e-09 2.2734915e-10 -9.6086979e-10 -125.28124 0 Loop time of 1.2991 on 1 procs for 965 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 = -125.281197012 -125.281242289 -125.281242289 Force two-norm initial, final = 0.0954354 1.47621e-11 Force max component initial, final = 0.0917276 7.58431e-12 Final line search alpha, max atom move = 1 7.58431e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 84.47 Neigh | 0.0179 | 0.0179 | 0.0179 | 0.0 | 1.38 Comm | 0.047659 | 0.047659 | 0.047659 | 0.0 | 3.67 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.08 Other | | 0.1349 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48626 ave 48626 max 48626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48626 Ave neighs/atom = 419.19 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 : 430133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430133 -125.28583 -125.28583 -11.753343 2.9436122 -5.1486826 -33.054959 -125.28583 0 430200 -125.28586 -125.28586 0.16882652 0.15762119 0.17239899 0.17645939 -125.28586 0 430300 -125.28586 -125.28586 -0.0023539109 -0.010515409 -0.0045196831 0.0079733594 -125.28586 0 430400 -125.28586 -125.28586 -0.051206345 -0.046797381 -0.047337526 -0.059484127 -125.28586 0 430500 -125.28586 -125.28586 -6.8352092e-07 -5.7386176e-07 -7.7280899e-07 -7.0389201e-07 -125.28586 0 430595 -125.28586 -125.28586 -8.4536837e-09 -1.1648057e-08 -4.1835272e-09 -9.5294673e-09 -125.28586 0 Loop time of 0.668634 on 1 procs for 462 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 = -125.28583076 -125.28586256 -125.28586256 Force two-norm initial, final = 0.0844917 4.0894e-11 Force max component initial, final = 0.0817237 2.8797e-11 Final line search alpha, max atom move = 1 2.8797e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5508 | 0.5508 | 0.5508 | 0.0 | 82.38 Neigh | 0.023575 | 0.023575 | 0.023575 | 0.0 | 3.53 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 3.82 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.06803 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 Neighbor list builds = 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 : 430595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430595 -125.30029 -125.30029 -31.623986 13.89466 -11.307723 -97.458895 -125.30029 0 430600 -125.30049 -125.30049 -1.9923884 21.458062 15.094774 -42.530001 -125.30049 0 430700 -125.3006 -125.3006 0.084331997 0.42698259 0.060034867 -0.23402147 -125.3006 0 430800 -125.3006 -125.3006 -0.017591351 -0.065876999 0.0010313751 0.012071571 -125.3006 0 430900 -125.3006 -125.3006 -0.010067486 -0.013269453 -0.0053148568 -0.011618148 -125.3006 0 431000 -125.3006 -125.3006 -4.3277957e-05 4.0637967e-05 -5.5067275e-05 -0.00011540456 -125.3006 0 431012 -125.3006 -125.3006 -0.00053867143 -0.00067764084 -0.00041385287 -0.00052452057 -125.3006 0 Loop time of 0.666943 on 1 procs for 417 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 = -125.300293438 -125.300600823 -125.300600823 Force two-norm initial, final = 0.249918 2.53816e-06 Force max component initial, final = 0.240944 1.67511e-06 Final line search alpha, max atom move = 1 1.67511e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52085 | 0.52085 | 0.52085 | 0.0 | 78.10 Neigh | 0.053114 | 0.053114 | 0.053114 | 0.0 | 7.96 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 3.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.06595 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 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 : 431012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431012 -125.32461 -125.32461 -50.800478 21.284576 -18.041403 -155.64461 -125.32461 0 431100 -125.32544 -125.32544 1.4084078 0.62317135 1.147336 2.454716 -125.32544 0 431200 -125.32545 -125.32545 -0.10623757 0.081848412 -0.21759166 -0.18296947 -125.32545 0 431300 -125.32545 -125.32545 -0.0076409562 0.017960395 0.1239718 -0.16485506 -125.32545 0 431400 -125.32545 -125.32545 -0.01726207 -0.11643935 0.044215561 0.020437584 -125.32545 0 431500 -125.32545 -125.32545 -0.00019215022 -0.0025533449 -0.00048226068 0.0024591549 -125.32545 0 431600 -125.32545 -125.32545 -1.3366909e-05 -9.0898947e-05 -1.015525e-05 6.095347e-05 -125.32545 0 431671 -125.32545 -125.32545 2.0523161e-07 2.3483676e-07 3.3871505e-07 4.2143004e-08 -125.32545 0 Loop time of 1.03077 on 1 procs for 659 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 = -125.324605851 -125.325453053 -125.325453053 Force two-norm initial, final = 0.399427 2.60735e-09 Force max component initial, final = 0.384755 8.37181e-10 Final line search alpha, max atom move = 1 8.37181e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80918 | 0.80918 | 0.80918 | 0.0 | 78.50 Neigh | 0.077116 | 0.077116 | 0.077116 | 0.0 | 7.48 Comm | 0.040043 | 0.040043 | 0.040043 | 0.0 | 3.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.1034 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 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 : 431671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431671 -125.35867 -125.35867 -71.464411 26.115618 -25.768575 -214.74028 -125.35867 0 431700 -125.36016 -125.36016 -8.7019479 -56.944953 16.223034 14.616076 -125.36016 0 431800 -125.36031 -125.36031 0.70670862 0.49220355 -0.13974793 1.7676702 -125.36031 0 431900 -125.36031 -125.36031 0.058640675 0.026666866 0.12199978 0.027255382 -125.36031 0 432000 -125.36031 -125.36031 -0.062191672 -0.052818722 -0.10638463 -0.02737166 -125.36031 0 432100 -125.36031 -125.36031 -0.00068573571 -0.00232428 -1.4721689e-05 0.0002817946 -125.36031 0 432200 -125.36031 -125.36031 -0.00026466569 -0.00019717152 -8.5178807e-05 -0.00051164675 -125.36031 0 432300 -125.36031 -125.36031 5.1747086e-07 5.0021653e-05 -3.523659e-05 -1.323265e-05 -125.36031 0 432400 -125.36031 -125.36031 2.0672315e-08 7.1807878e-08 -3.0937815e-08 2.1146882e-08 -125.36031 0 432500 -125.36031 -125.36031 -7.2994731e-10 -5.969228e-09 4.3658351e-09 -5.8644908e-10 -125.36031 0 432560 -125.36031 -125.36031 1.080514e-09 -1.4788073e-09 1.0784191e-08 -6.0638416e-09 -125.36031 0 Loop time of 1.30652 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 = -125.358667053 -125.360310728 -125.360310728 Force two-norm initial, final = 0.55031 3.10631e-11 Force max component initial, final = 0.530752 2.66486e-11 Final line search alpha, max atom move = 1 2.66486e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 79.66 Neigh | 0.081412 | 0.081412 | 0.081412 | 0.0 | 6.23 Comm | 0.051191 | 0.051191 | 0.051191 | 0.0 | 3.92 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.07 Other | | 0.132 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 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 : 432560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432560 -125.40231 -125.40231 -87.878268 33.549938 -31.073085 -266.11166 -125.40231 0 432600 -125.40475 -125.40475 0.72161189 7.709197 8.9779443 -14.522306 -125.40475 0 432700 -125.40491 -125.40491 2.6194173 6.8651497 1.1017006 -0.10859844 -125.40491 0 432800 -125.40492 -125.40492 0.14109157 0.1852295 0.20542683 0.032618395 -125.40492 0 432900 -125.40492 -125.40492 0.0021780169 0.1768225 0.16459526 -0.3348837 -125.40492 0 433000 -125.40492 -125.40492 -0.0090115777 -0.010475682 -0.00060510131 -0.01595395 -125.40492 0 433100 -125.40492 -125.40492 -0.0062912116 -0.0051758048 -0.0085641908 -0.0051336393 -125.40492 0 433200 -125.40492 -125.40492 7.1429742e-05 4.6304165e-05 0.00023756286 -6.9577795e-05 -125.40492 0 433300 -125.40492 -125.40492 -0.00042583599 -0.00011892654 -0.00073839506 -0.00042018636 -125.40492 0 433400 -125.40492 -125.40492 -6.4918149e-10 2.7423442e-09 1.7107801e-08 -2.179769e-08 -125.40492 0 433489 -125.40492 -125.40492 1.0119017e-09 1.5749155e-09 1.4236881e-09 3.7101651e-11 -125.40492 0 Loop time of 1.77005 on 1 procs for 929 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 = -125.402312383 -125.404920329 -125.404920329 Force two-norm initial, final = 0.682322 6.0329e-12 Force max component initial, final = 0.657567 3.89032e-12 Final line search alpha, max atom move = 1 3.89032e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 79.43 Neigh | 0.11605 | 0.11605 | 0.11605 | 0.0 | 6.56 Comm | 0.070126 | 0.070126 | 0.070126 | 0.0 | 3.96 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.07 Other | | 0.1763 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433489 -125.45477 -125.45477 -102.27805 41.272805 -36.408555 -311.69839 -125.45477 0 433500 -125.45772 -125.45772 -36.27241 -62.075721 -68.941444 22.199933 -125.45772 0 433600 -125.45838 -125.45838 0.76896967 0.85321278 0.3129131 1.1407831 -125.45838 0 433700 -125.45842 -125.45842 -3.3705687 -2.8818425 -3.4292166 -3.8006469 -125.45842 0 433800 -125.45842 -125.45842 -0.053333724 0.010721202 -0.14343286 -0.027289512 -125.45842 0 433900 -125.45842 -125.45842 0.013817647 -0.074753923 0.1692541 -0.05304724 -125.45842 0 434000 -125.45842 -125.45842 1.4739812e-06 -0.00094692704 -0.0024474485 0.0033987974 -125.45842 0 434100 -125.45842 -125.45842 5.5546207e-05 5.7143344e-05 7.916761e-05 3.0327669e-05 -125.45842 0 434200 -125.45842 -125.45842 -2.5505551e-06 -2.5628782e-06 -2.620122e-06 -2.468665e-06 -125.45842 0 434300 -125.45842 -125.45842 -8.6379809e-10 -4.7135704e-09 8.6818184e-09 -6.5596422e-09 -125.45842 0 434357 -125.45842 -125.45842 -1.4835296e-10 -6.4337385e-10 -7.0790452e-10 9.0621949e-10 -125.45842 0 Loop time of 2.47292 on 1 procs for 868 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.45476519 -125.458415993 -125.458415993 Force two-norm initial, final = 0.799816 5.0837e-12 Force max component initial, final = 0.769989 2.23871e-12 Final line search alpha, max atom move = 1 2.23871e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.888 | 1.888 | 1.888 | 0.0 | 76.35 Neigh | 0.26329 | 0.26329 | 0.26329 | 0.0 | 10.65 Comm | 0.083611 | 0.083611 | 0.083611 | 0.0 | 3.38 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.04 Other | | 0.2366 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 164 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434357 -125.5143 -125.5143 -116.619 43.79196 -45.505244 -348.14371 -125.5143 0 434400 -125.51857 -125.51857 -14.316406 -16.047203 -26.501937 -0.40007829 -125.51857 0 434500 -125.51888 -125.51888 -2.3553635 2.389254 -3.2733734 -6.181971 -125.51888 0 434600 -125.51889 -125.51889 2.0860841 -0.91517127 2.0296744 5.1437492 -125.51889 0 434700 -125.5189 -125.5189 0.38129441 -0.437867 0.7934635 0.78828674 -125.5189 0 434800 -125.5189 -125.5189 -0.44176611 -0.38115818 -0.93569997 -0.0084401864 -125.5189 0 434900 -125.5189 -125.5189 -0.089571811 -0.18918839 -0.034530942 -0.044996097 -125.5189 0 435000 -125.5189 -125.5189 0.066494724 0.26052753 -0.064507149 0.0034637884 -125.5189 0 435100 -125.5189 -125.5189 0.12741056 0.10576625 0.16368411 0.11278132 -125.5189 0 435200 -125.5189 -125.5189 -0.0046504674 -0.01017513 -0.00068582866 -0.0030904436 -125.5189 0 435300 -125.5189 -125.5189 -0.0048373315 0.0034315004 -0.0092277921 -0.0087157028 -125.5189 0 435400 -125.5189 -125.5189 -0.00014580316 -0.00064935698 8.9843853e-05 0.00012210363 -125.5189 0 435500 -125.5189 -125.5189 8.8076229e-08 -3.0132057e-06 -3.9817025e-06 7.259137e-06 -125.5189 0 435600 -125.5189 -125.5189 -1.4997819e-08 -6.2088836e-08 -6.1017608e-08 7.8112987e-08 -125.5189 0 435628 -125.5189 -125.5189 -1.8268659e-08 -4.0397849e-08 -1.8948248e-08 4.5401213e-09 -125.5189 0 Loop time of 3.05494 on 1 procs for 1271 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.51429911 -125.518896389 -125.518896389 Force two-norm initial, final = 0.893752 1.10937e-10 Force max component initial, final = 0.859732 9.97141e-11 Final line search alpha, max atom move = 1 9.97141e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2996 | 2.2996 | 2.2996 | 0.0 | 75.28 Neigh | 0.33836 | 0.33836 | 0.33836 | 0.0 | 11.08 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 4.24 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.05 Other | | 0.2856 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435628 -125.57771 -125.57771 -121.63921 46.022273 -51.168516 -359.77138 -125.57771 0 435700 -125.58258 -125.58258 -1.160318 0.052924671 1.0901506 -4.6240293 -125.58258 0 435800 -125.5827 -125.5827 -0.12144927 0.80004686 -0.30893185 -0.85546281 -125.5827 0 435900 -125.5827 -125.5827 0.56814731 0.47400138 0.42640451 0.80403605 -125.5827 0 436000 -125.5827 -125.5827 -0.0489022 -0.1295043 -0.023788705 0.0065863999 -125.5827 0 436100 -125.5827 -125.5827 -0.00047683811 -0.00094493497 -0.00019670755 -0.00028887182 -125.5827 0 436200 -125.5827 -125.5827 -2.0643812e-05 -2.7499817e-05 -0.00018407463 0.00014964302 -125.5827 0 436300 -125.5827 -125.5827 -2.668306e-07 -1.6158244e-07 -1.553348e-06 9.1443867e-07 -125.5827 0 436400 -125.5827 -125.5827 -1.9326633e-08 -1.411695e-08 -1.9636882e-08 -2.4226066e-08 -125.5827 0 436452 -125.5827 -125.5827 1.8874615e-10 5.1371589e-10 -4.0554576e-10 4.5806832e-10 -125.5827 0 Loop time of 2.20142 on 1 procs for 824 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 = -125.577707459 -125.582703736 -125.582703736 Force two-norm initial, final = 0.925287 4.73529e-12 Force max component initial, final = 0.888114 1.35072e-12 Final line search alpha, max atom move = 1 1.35072e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7223 | 1.7223 | 1.7223 | 0.0 | 78.24 Neigh | 0.15947 | 0.15947 | 0.15947 | 0.0 | 7.24 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 4.87 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.2112 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436452 -125.6389 -125.6389 -113.69285 48.22104 -52.59048 -336.7091 -125.6389 0 436500 -125.64308 -125.64308 -5.7416187 -22.365963 -0.60510741 5.7462141 -125.64308 0 436600 -125.64334 -125.64334 2.1749991 -8.6607936 1.0559949 14.129796 -125.64334 0 436700 -125.64336 -125.64336 0.51169662 0.99688301 0.23375224 0.30445461 -125.64336 0 436800 -125.64336 -125.64336 -0.092815345 -0.25193716 0.16383786 -0.19034674 -125.64336 0 436900 -125.64336 -125.64336 0.32346741 0.34446033 0.21262498 0.41331692 -125.64336 0 437000 -125.64336 -125.64336 0.0056630068 0.0057621399 -0.013628356 0.024855236 -125.64336 0 437100 -125.64336 -125.64336 -0.0020578281 -0.0040089497 -0.0013524445 -0.0008120902 -125.64336 0 437200 -125.64336 -125.64336 -1.1861822e-05 -1.1368457e-06 -2.8413483e-05 -6.0351381e-06 -125.64336 0 437300 -125.64336 -125.64336 -2.946047e-06 4.8891852e-06 -9.908755e-06 -3.8185713e-06 -125.64336 0 437374 -125.64336 -125.64336 -1.2851983e-07 -1.604626e-07 -7.5392983e-08 -1.4970392e-07 -125.64336 0 Loop time of 2.22787 on 1 procs for 922 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 = -125.638902256 -125.64336358 -125.64336358 Force two-norm initial, final = 0.869566 5.73264e-10 Force max component initial, final = 0.830868 3.95761e-10 Final line search alpha, max atom move = 1 3.95761e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5621 | 1.5621 | 1.5621 | 0.0 | 70.11 Neigh | 0.38195 | 0.38195 | 0.38195 | 0.0 | 17.14 Comm | 0.067783 | 0.067783 | 0.067783 | 0.0 | 3.04 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.06 Other | | 0.2144 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 Neighbor list builds = 180 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437374 -125.68868 -125.68868 -93.418083 44.598196 -52.310258 -272.54219 -125.68868 0 437400 -125.69127 -125.69127 4.1999427 1.2173562 9.0011254 2.3813466 -125.69127 0 437500 -125.69153 -125.69153 0.65411787 0.59095518 0.63789126 0.73350718 -125.69153 0 437600 -125.69154 -125.69154 0.51417175 0.5143746 0.89433496 0.1338057 -125.69154 0 437700 -125.69154 -125.69154 0.021313362 0.07455327 -0.38505628 0.37444309 -125.69154 0 437800 -125.69154 -125.69154 -0.00067422078 -0.0024590873 -0.0004265541 0.00086297905 -125.69154 0 437900 -125.69154 -125.69154 -0.0023452394 -0.00061658519 -0.0095073923 0.0030882593 -125.69154 0 438000 -125.69154 -125.69154 -0.00012444536 -0.00014451987 3.6270514e-05 -0.00026508673 -125.69154 0 438100 -125.69154 -125.69154 8.2606019e-06 1.5990115e-05 1.1684405e-05 -2.8927138e-06 -125.69154 0 438200 -125.69154 -125.69154 -7.3393843e-09 1.747749e-09 -7.2891034e-09 -1.6476799e-08 -125.69154 0 438300 -125.69154 -125.69154 -1.4059468e-09 -3.7980695e-09 -7.2876352e-12 -4.1248329e-10 -125.69154 0 438326 -125.69154 -125.69154 7.4012333e-10 7.771863e-10 7.8930456e-10 6.5387911e-10 -125.69154 0 Loop time of 2.17585 on 1 procs for 952 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 = -125.688682553 -125.691542292 -125.691542292 Force two-norm initial, final = 0.70944 3.62321e-12 Force max component initial, final = 0.672297 1.94669e-12 Final line search alpha, max atom move = 1 1.94669e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6921 | 1.6921 | 1.6921 | 0.0 | 77.77 Neigh | 0.1531 | 0.1531 | 0.1531 | 0.0 | 7.04 Comm | 0.091569 | 0.091569 | 0.091569 | 0.0 | 4.21 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.06 Other | | 0.2376 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 133 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438326 -125.7155 -125.7155 -47.915607 41.489047 -43.91564 -141.32023 -125.7155 0 438400 -125.71626 -125.71626 3.246517 1.4864918 6.1296393 2.1234198 -125.71626 0 438500 -125.71628 -125.71628 0.035119741 -0.089680968 0.084264352 0.11077584 -125.71628 0 438600 -125.71628 -125.71628 0.29021622 0.16665658 0.42185451 0.28213757 -125.71628 0 438700 -125.71628 -125.71628 -0.48985167 -0.31333895 -0.62891046 -0.5273056 -125.71628 0 438800 -125.71628 -125.71628 0.00027829398 -0.00016597384 -0.0005614092 0.001562265 -125.71628 0 438900 -125.71628 -125.71628 3.7365837e-06 -5.043427e-05 -2.2923727e-05 8.4567748e-05 -125.71628 0 439000 -125.71628 -125.71628 -2.6126946e-08 -1.8996879e-05 -1.048246e-06 1.9966744e-05 -125.71628 0 439100 -125.71628 -125.71628 1.5064052e-09 1.8827184e-07 2.1611589e-07 -3.9986852e-07 -125.71628 0 439200 -125.71628 -125.71628 -1.539235e-08 -4.4306881e-08 -4.2812966e-09 2.4111282e-09 -125.71628 0 439300 -125.71628 -125.71628 -2.3407486e-09 1.1470035e-09 -4.3515385e-09 -3.8177109e-09 -125.71628 0 439324 -125.71628 -125.71628 -3.8966956e-09 4.8322063e-09 -3.9028946e-09 -1.2619399e-08 -125.71628 0 Loop time of 2.97951 on 1 procs for 998 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 = -125.715498574 -125.716279881 -125.716279881 Force two-norm initial, final = 0.387332 3.61369e-11 Force max component initial, final = 0.348509 3.11219e-11 Final line search alpha, max atom move = 1 3.11219e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3267 | 2.3267 | 2.3267 | 0.0 | 78.09 Neigh | 0.14729 | 0.14729 | 0.14729 | 0.0 | 4.94 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 3.90 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.04 Other | | 0.3878 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 439324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439324 -125.7095 -125.7095 15.444935 35.04084 -27.237478 38.531443 -125.7095 0 439400 -125.70955 -125.70955 0.7549497 1.8180825 -4.135558 4.5823247 -125.70955 0 439500 -125.70955 -125.70955 0.019540313 0.15916102 -0.16982948 0.069289394 -125.70955 0 439600 -125.70955 -125.70955 0.089120324 -0.041944122 0.12726719 0.1820379 -125.70955 0 439700 -125.70955 -125.70955 0.0061170565 -0.0050636986 -0.011089086 0.034503954 -125.70955 0 439800 -125.70955 -125.70955 4.6074977e-05 -9.8042885e-05 8.6602502e-05 0.00014966532 -125.70955 0 439867 -125.70955 -125.70955 -2.5375711e-05 4.4352748e-05 -2.9578075e-05 -9.0901807e-05 -125.70955 0 Loop time of 1.69365 on 1 procs for 543 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.709498031 -125.709552705 -125.709552705 Force two-norm initial, final = 0.14642 5.05252e-07 Force max component initial, final = 0.0950096 2.24142e-07 Final line search alpha, max atom move = 1 2.24142e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 84.26 Neigh | 0.035682 | 0.035682 | 0.035682 | 0.0 | 2.11 Comm | 0.040085 | 0.040085 | 0.040085 | 0.0 | 2.37 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.04 Other | | 0.19 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 439867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439867 -125.66911 -125.66911 80.890306 20.51413 -9.5927093 231.7495 -125.66911 0 439900 -125.67086 -125.67086 -11.254295 -10.469978 5.8356224 -29.128528 -125.67086 0 440000 -125.67097 -125.67097 0.22511063 0.50203406 0.29691496 -0.12361714 -125.67097 0 440100 -125.67098 -125.67098 1.6224025 2.2777977 0.18497718 2.4044327 -125.67098 0 440200 -125.67098 -125.67098 -0.0064876387 -0.01376312 0.003497379 -0.0091971748 -125.67098 0 440300 -125.67098 -125.67098 -0.00019029328 0.0017187541 0.00075186208 -0.003041496 -125.67098 0 440400 -125.67098 -125.67098 -1.0139123e-05 -6.4827246e-05 5.7396578e-05 -2.2986702e-05 -125.67098 0 440500 -125.67098 -125.67098 -3.5052901e-06 -6.2806985e-06 -5.8809474e-06 1.6457756e-06 -125.67098 0 440600 -125.67098 -125.67098 2.6122701e-08 -3.9428171e-06 -4.3206626e-06 8.3418478e-06 -125.67098 0 440700 -125.67098 -125.67098 3.8915527e-09 -1.139497e-10 2.7461976e-08 -1.5673368e-08 -125.67098 0 440749 -125.67098 -125.67098 -1.983835e-09 -1.0714734e-09 -3.1746759e-09 -1.7053556e-09 -125.67098 0 Loop time of 2.81689 on 1 procs for 882 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 = -125.669109054 -125.670979552 -125.670979552 Force two-norm initial, final = 0.588947 1.0751e-11 Force max component initial, final = 0.571463 7.83003e-12 Final line search alpha, max atom move = 1 7.83003e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2605 | 2.2605 | 2.2605 | 0.0 | 80.25 Neigh | 0.1386 | 0.1386 | 0.1386 | 0.0 | 4.92 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 4.52 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.04 Other | | 0.2892 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 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 : 440749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440749 -125.60315 -125.60315 135.64876 5.0692663 7.7397622 394.13725 -125.60315 0 440800 -125.60815 -125.60815 -7.1103877 -11.110834 -9.8577899 -0.3625396 -125.60815 0 440900 -125.60831 -125.60831 0.4812775 0.20957165 -0.16176663 1.3960275 -125.60831 0 441000 -125.60833 -125.60833 -0.20340774 0.015563928 -0.32066378 -0.30512336 -125.60833 0 441100 -125.60833 -125.60833 -0.040374411 -0.052592258 0.016170924 -0.0847019 -125.60833 0 441200 -125.60833 -125.60833 -0.00022128244 -0.0048720131 5.2665643e-05 0.0041555001 -125.60833 0 441300 -125.60833 -125.60833 -0.00031714654 -0.00087047665 -0.00042681391 0.00034585095 -125.60833 0 441400 -125.60833 -125.60833 -1.0038874e-05 -9.859144e-06 -9.4564017e-06 -1.0801075e-05 -125.60833 0 441500 -125.60833 -125.60833 -1.2889849e-07 7.62691e-07 -8.3158522e-07 -3.1780124e-07 -125.60833 0 441600 -125.60833 -125.60833 -3.188506e-09 -2.0717486e-09 -3.9483282e-09 -3.5454413e-09 -125.60833 0 441608 -125.60833 -125.60833 -1.1970828e-09 -9.1837876e-10 -1.2103248e-09 -1.4625447e-09 -125.60833 0 Loop time of 2.80805 on 1 procs for 859 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 = -125.603148833 -125.608331131 -125.608331131 Force two-norm initial, final = 0.997409 7.24047e-12 Force max component initial, final = 0.972093 3.60693e-12 Final line search alpha, max atom move = 1 3.60693e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1582 | 2.1582 | 2.1582 | 0.0 | 76.86 Neigh | 0.28349 | 0.28349 | 0.28349 | 0.0 | 10.10 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 5.85 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.04 Other | | 0.2006 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 117 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 : 441608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441608 -125.52508 -125.52508 165.61803 -14.758269 18.293157 493.3192 -125.52508 0 441700 -125.5327 -125.5327 -24.93717 -31.907782 -40.777289 -2.1264379 -125.5327 0 441800 -125.53282 -125.53282 0.50369665 -0.032243794 0.016562489 1.5267712 -125.53282 0 441900 -125.53283 -125.53283 -0.13047279 0.58800354 -0.88974328 -0.089678643 -125.53283 0 442000 -125.53283 -125.53283 -0.0047264758 0.065075855 0.18175001 -0.2610053 -125.53283 0 442100 -125.53283 -125.53283 0.025397608 0.016685858 -0.0092830431 0.068790011 -125.53283 0 442200 -125.53283 -125.53283 -0.020970081 -0.0065026943 -0.016602597 -0.039804952 -125.53283 0 442300 -125.53283 -125.53283 0.020796091 0.029809879 0.029620476 0.0029579198 -125.53283 0 442334 -125.53283 -125.53283 0.00019357015 -0.00037267072 -0.0010365757 0.0019899569 -125.53283 0 Loop time of 2.42731 on 1 procs for 726 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 = -125.525079483 -125.532829511 -125.532829511 Force two-norm initial, final = 1.24929 1.68576e-05 Force max component initial, final = 1.21715 4.90936e-06 Final line search alpha, max atom move = 1 4.90936e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7567 | 1.7567 | 1.7567 | 0.0 | 72.37 Neigh | 0.28578 | 0.28578 | 0.28578 | 0.0 | 11.77 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 2.04 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.04 Other | | 0.3341 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442334 -125.44552 -125.44552 178.83551 -21.437382 24.240062 533.70386 -125.44552 0 442400 -125.45398 -125.45398 -3.9418055 -4.0451077 2.2684543 -10.048763 -125.45398 0 442500 -125.45423 -125.45423 -4.0091392 -10.943823 -1.2602372 0.17664229 -125.45423 0 442600 -125.45424 -125.45424 -0.11609375 -0.47051888 0.13169685 -0.0094592192 -125.45424 0 442700 -125.45424 -125.45424 0.46479359 0.75661903 0.18125215 0.45650959 -125.45424 0 442800 -125.45424 -125.45424 0.0035019814 0.00085358653 -0.0049933062 0.014645664 -125.45424 0 442900 -125.45424 -125.45424 -0.00087755916 -0.0033089758 -0.0014944902 0.0021707885 -125.45424 0 443000 -125.45424 -125.45424 1.4792035e-05 2.1861406e-05 1.3197955e-07 2.238272e-05 -125.45424 0 443086 -125.45424 -125.45424 2.1081021e-07 6.7254385e-07 -2.6266895e-07 2.2255572e-07 -125.45424 0 Loop time of 1.89857 on 1 procs for 752 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 = -125.445517425 -125.454241897 -125.454241897 Force two-norm initial, final = 1.35178 2.78869e-09 Force max component initial, final = 1.31736 1.66107e-09 Final line search alpha, max atom move = 1 1.66107e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3837 | 1.3837 | 1.3837 | 0.0 | 72.88 Neigh | 0.30778 | 0.30778 | 0.30778 | 0.0 | 16.21 Comm | 0.071946 | 0.071946 | 0.071946 | 0.0 | 3.79 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1339 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48648 ave 48648 max 48648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48648 Ave neighs/atom = 419.379 Neighbor list builds = 143 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 : 443086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443086 -125.37098 -125.37098 170.84581 -31.534476 25.130586 518.94134 -125.37098 0 443100 -125.37759 -125.37759 2.2587945 -18.472272 34.700871 -9.4522163 -125.37759 0 443200 -125.37908 -125.37908 -1.7122774 -5.4354639 -0.38651709 0.68514865 -125.37908 0 443300 -125.37915 -125.37915 -0.39298172 -0.54237345 -0.13063877 -0.50593295 -125.37915 0 443400 -125.37915 -125.37915 -0.21755288 -0.45636322 -0.043542082 -0.15275333 -125.37915 0 443500 -125.37915 -125.37915 0.013101189 0.013329665 0.037273141 -0.011299239 -125.37915 0 443600 -125.37915 -125.37915 0.00017512746 0.0003827734 -0.00011370489 0.00025631387 -125.37915 0 443700 -125.37915 -125.37915 2.9241234e-05 0.00011841671 -1.1925571e-06 -2.9500447e-05 -125.37915 0 443800 -125.37915 -125.37915 -1.0579867e-08 -2.4449957e-06 -5.8297287e-06 8.2429848e-06 -125.37915 0 443900 -125.37915 -125.37915 2.0326481e-09 1.8020986e-09 2.4355489e-09 1.8602967e-09 -125.37915 0 443962 -125.37915 -125.37915 -1.1595912e-09 -2.1398355e-09 -2.2664855e-10 -1.1122896e-09 -125.37915 0 Loop time of 2.22828 on 1 procs for 876 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 = -125.370984049 -125.379148441 -125.379148441 Force two-norm initial, final = 1.31588 6.18439e-12 Force max component initial, final = 1.28154 5.28745e-12 Final line search alpha, max atom move = 1 5.28745e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6965 | 1.6965 | 1.6965 | 0.0 | 76.14 Neigh | 0.18442 | 0.18442 | 0.18442 | 0.0 | 8.28 Comm | 0.090463 | 0.090463 | 0.090463 | 0.0 | 4.06 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.06 Other | | 0.2554 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48637 ave 48637 max 48637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48637 Ave neighs/atom = 419.284 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443962 -125.30465 -125.30465 156.43809 -34.584963 22.9956 480.90362 -125.30465 0 444000 -125.31092 -125.31092 -3.8983331 -5.7366012 -4.5816467 -1.3767515 -125.31092 0 444100 -125.31145 -125.31145 -19.132445 -9.8880956 -22.2046 -25.304639 -125.31145 0 444200 -125.31151 -125.31151 -0.019648005 -0.024227292 -0.023268622 -0.011448103 -125.31151 0 444300 -125.31151 -125.31151 0.039694192 0.07309991 0.044515043 0.001467624 -125.31151 0 444400 -125.31151 -125.31151 -0.020679415 -0.013322067 -0.016530477 -0.032185702 -125.31151 0 444500 -125.31151 -125.31151 -6.4495047e-05 0.00019137751 -0.00027862466 -0.00010623799 -125.31151 0 444600 -125.31151 -125.31151 -4.4621271e-05 0.00013303628 0.00013557222 -0.00040247232 -125.31151 0 444700 -125.31151 -125.31151 -1.6923248e-06 5.4123127e-05 -7.1913189e-05 1.2713088e-05 -125.31151 0 444789 -125.31151 -125.31151 7.2413725e-09 2.6594038e-08 -2.1414636e-08 1.6544715e-08 -125.31151 0 Loop time of 2.29598 on 1 procs for 827 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 = -125.304649441 -125.311511962 -125.311511962 Force two-norm initial, final = 1.21957 1.27827e-10 Force max component initial, final = 1.18817 6.57412e-11 Final line search alpha, max atom move = 1 6.57412e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 72.98 Neigh | 0.25975 | 0.25975 | 0.25975 | 0.0 | 11.31 Comm | 0.093158 | 0.093158 | 0.093158 | 0.0 | 4.06 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.2664 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444789 -125.24789 -125.24789 134.21923 -34.30386 22.331811 414.62975 -125.24789 0 444800 -125.25209 -125.25209 -38.093491 -22.679349 -96.063976 4.4628513 -125.25209 0 444900 -125.25308 -125.25308 -5.8633884 -11.432219 -5.4446044 -0.71334224 -125.25308 0 445000 -125.25313 -125.25313 0.7164292 3.3788625 -0.45396443 -0.77561047 -125.25313 0 445100 -125.25313 -125.25313 -0.63316715 -1.6837557 -0.75121848 0.53547273 -125.25313 0 445200 -125.25313 -125.25313 -0.028621205 -0.11875596 0.091300779 -0.058408433 -125.25313 0 445300 -125.25313 -125.25313 0.01506868 0.022164026 0.014994707 0.008047306 -125.25313 0 445400 -125.25313 -125.25313 0.00083540204 0.0032205542 -0.0051103644 0.0043960163 -125.25313 0 445500 -125.25313 -125.25313 -0.00023744079 0.00096085869 0.0007569422 -0.0024301233 -125.25313 0 445600 -125.25313 -125.25313 3.1219567e-05 3.6797051e-05 -4.5868169e-05 0.00010272982 -125.25313 0 445700 -125.25313 -125.25313 -0.00044851594 -0.00046624146 -0.00070668713 -0.00017261923 -125.25313 0 445800 -125.25313 -125.25313 -7.798925e-06 5.1003283e-06 -8.6810711e-08 -2.8410293e-05 -125.25313 0 445900 -125.25313 -125.25313 3.8034274e-09 2.0315096e-08 -5.3226128e-09 -3.5822008e-09 -125.25313 0 445961 -125.25313 -125.25313 1.2283434e-09 5.6912825e-09 -1.3076197e-09 -6.9863266e-10 -125.25313 0 Loop time of 3.3725 on 1 procs for 1172 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 = -125.247892846 -125.253133181 -125.253133181 Force two-norm initial, final = 1.05315 1.69655e-11 Force max component initial, final = 1.02489 1.40744e-11 Final line search alpha, max atom move = 1 1.40744e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.663 | 2.663 | 2.663 | 0.0 | 78.96 Neigh | 0.19068 | 0.19068 | 0.19068 | 0.0 | 5.65 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 3.78 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.014143 | 0.014143 | 0.014143 | 0.0 | 0.42 Other | | 0.3768 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445961 -125.20101 -125.20101 111.71255 -32.030701 19.589817 347.57852 -125.20101 0 446000 -125.20447 -125.20447 22.435943 53.705527 2.2352314 11.367071 -125.20447 0 446100 -125.20468 -125.20468 2.3365214 3.3408066 2.4766596 1.1920979 -125.20468 0 446200 -125.20469 -125.20469 -0.23899621 0.19274207 -1.018842 0.10911131 -125.20469 0 446300 -125.20469 -125.20469 -0.026372033 -0.11519724 0.12264233 -0.086561193 -125.20469 0 446400 -125.20469 -125.20469 0.025898227 0.020485995 0.098602885 -0.041394197 -125.20469 0 446500 -125.20469 -125.20469 0.0010172214 0.0026356252 -0.0012202127 0.0016362516 -125.20469 0 446600 -125.20469 -125.20469 0.00036576895 0.00010006493 0.00016053279 0.00083670912 -125.20469 0 446700 -125.20469 -125.20469 1.3394121e-06 8.531429e-05 8.459076e-05 -0.00016588681 -125.20469 0 446800 -125.20469 -125.20469 1.6263009e-08 3.6327496e-08 2.8931221e-08 -1.6469689e-08 -125.20469 0 446900 -125.20469 -125.20469 1.9261885e-10 1.5626231e-09 -1.9447225e-09 9.5995601e-10 -125.20469 0 446934 -125.20469 -125.20469 9.3509829e-10 9.456798e-10 6.3364311e-10 1.225972e-09 -125.20469 0 Loop time of 1.98217 on 1 procs for 973 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 = -125.201007444 -125.204686494 -125.204686494 Force two-norm initial, final = 0.883529 4.43952e-12 Force max component initial, final = 0.859504 3.0316e-12 Final line search alpha, max atom move = 1 3.0316e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5825 | 1.5825 | 1.5825 | 0.0 | 79.83 Neigh | 0.14637 | 0.14637 | 0.14637 | 0.0 | 7.38 Comm | 0.079713 | 0.079713 | 0.079713 | 0.0 | 4.02 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.06 Other | | 0.1721 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 446934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446934 -125.16381 -125.16381 88.544099 -25.67063 14.250824 277.0521 -125.16381 0 447000 -125.1661 -125.1661 3.2074547 0.31003584 3.0154918 6.2968364 -125.1661 0 447100 -125.16616 -125.16616 7.3356314 3.2169997 8.906432 9.8834625 -125.16616 0 447200 -125.16617 -125.16617 0.03033304 0.043196456 -0.015687959 0.063490622 -125.16617 0 447300 -125.16617 -125.16617 -0.0056417368 -0.070045719 0.099309336 -0.046188827 -125.16617 0 447400 -125.16617 -125.16617 5.2124108e-06 -8.0608268e-06 -4.2732668e-06 2.7971326e-05 -125.16617 0 447500 -125.16617 -125.16617 3.9217748e-06 7.8156085e-06 -2.4652528e-06 6.4149686e-06 -125.16617 0 447600 -125.16617 -125.16617 9.8191122e-09 3.0839243e-08 -2.6063155e-07 2.5924964e-07 -125.16617 0 447692 -125.16617 -125.16617 6.5237352e-10 1.2912166e-09 1.1446963e-09 -4.7879234e-10 -125.16617 0 Loop time of 2.43841 on 1 procs for 758 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.163807176 -125.166167336 -125.166167336 Force two-norm initial, final = 0.704074 1.08987e-11 Force max component initial, final = 0.68534 3.19506e-12 Final line search alpha, max atom move = 1 3.19506e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9389 | 1.9389 | 1.9389 | 0.0 | 79.51 Neigh | 0.22107 | 0.22107 | 0.22107 | 0.0 | 9.07 Comm | 0.077838 | 0.077838 | 0.077838 | 0.0 | 3.19 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.04 Other | | 0.1994 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 447692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447692 -125.13613 -125.13613 64.076292 -23.084523 9.7135809 205.59982 -125.13613 0 447700 -125.137 -125.137 2.3202027 24.484819 6.3492848 -23.873496 -125.137 0 447800 -125.13744 -125.13744 -2.1418089 -6.9621385 4.8956946 -4.3589829 -125.13744 0 447900 -125.13745 -125.13745 -0.50756214 -0.94318319 -0.34334095 -0.23616229 -125.13745 0 448000 -125.13745 -125.13745 0.035991345 0.023535837 -0.0043052927 0.088743491 -125.13745 0 448100 -125.13745 -125.13745 -0.00039539494 -0.0025760648 0.0015777978 -0.00018791779 -125.13745 0 448200 -125.13745 -125.13745 -0.002052547 -0.0030849754 -0.0023272672 -0.00074539856 -125.13745 0 448300 -125.13745 -125.13745 -9.496932e-05 -0.0004775924 -0.00021985909 0.00041254353 -125.13745 0 448400 -125.13745 -125.13745 -1.8864781e-05 -0.0001419883 -0.00069800883 0.00078340279 -125.13745 0 448500 -125.13745 -125.13745 1.4243077e-08 -9.9373268e-08 2.5117884e-07 -1.0907634e-07 -125.13745 0 448553 -125.13745 -125.13745 1.136587e-09 2.084452e-10 1.0636145e-09 2.1377014e-09 -125.13745 0 Loop time of 2.34224 on 1 procs for 861 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 = -125.136131524 -125.137451564 -125.137451564 Force two-norm initial, final = 0.523423 9.6431e-12 Force max component initial, final = 0.508733 5.28948e-12 Final line search alpha, max atom move = 1 5.28948e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8463 | 1.8463 | 1.8463 | 0.0 | 78.83 Neigh | 0.18005 | 0.18005 | 0.18005 | 0.0 | 7.69 Comm | 0.092724 | 0.092724 | 0.092724 | 0.0 | 3.96 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.05 Other | | 0.2218 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 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 : 448553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448553 -125.11774 -125.11774 42.752735 -15.338084 6.904147 136.69214 -125.11774 0 448600 -125.1183 -125.1183 -1.0532862 -2.5625345 -0.28914337 -0.3081806 -125.1183 0 448700 -125.11833 -125.11833 -0.070226272 -1.5613629 0.39857295 0.95211111 -125.11833 0 448800 -125.11833 -125.11833 -0.057995304 0.011690897 -0.019113883 -0.16656293 -125.11833 0 448900 -125.11833 -125.11833 0.027964139 0.017777713 0.0073863757 0.05872833 -125.11833 0 449000 -125.11833 -125.11833 0.0035533692 0.0026618461 -0.033452515 0.041450776 -125.11833 0 449100 -125.11833 -125.11833 -0.0032663422 -0.0087488608 -0.0066930331 0.0056428674 -125.11833 0 449200 -125.11833 -125.11833 -0.0022516613 -0.0019428282 -0.001891797 -0.0029203588 -125.11833 0 449206 -125.11833 -125.11833 -0.0012001346 -0.00084886595 0.0017121514 -0.0044636893 -125.11833 0 Loop time of 2.10093 on 1 procs for 653 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 = -125.117742488 -125.118333085 -125.118333085 Force two-norm initial, final = 0.348015 1.33493e-05 Force max component initial, final = 0.3383 1.10472e-05 Final line search alpha, max atom move = 1 1.10472e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7147 | 1.7147 | 1.7147 | 0.0 | 81.62 Neigh | 0.13093 | 0.13093 | 0.13093 | 0.0 | 6.23 Comm | 0.040407 | 0.040407 | 0.040407 | 0.0 | 1.92 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.04 Other | | 0.2138 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 449206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449206 -125.10848 -125.10848 23.784793 -4.3886919 4.3703493 71.372721 -125.10848 0 449300 -125.10863 -125.10863 2.2557879 3.2370067 4.0589353 -0.52857831 -125.10863 0 449400 -125.10863 -125.10863 0.46157369 0.36405208 0.10161309 0.91905591 -125.10863 0 449500 -125.10863 -125.10863 -0.27338057 -0.44389956 -0.31015324 -0.06608891 -125.10863 0 449600 -125.10863 -125.10863 -0.13141541 -0.1340749 -0.15899175 -0.1011796 -125.10863 0 449700 -125.10863 -125.10863 -0.0077372295 -0.011949193 -0.0069194812 -0.0043430139 -125.10863 0 449800 -125.10863 -125.10863 -0.00024867356 -0.0002870328 -0.00015216892 -0.00030681895 -125.10863 0 449900 -125.10863 -125.10863 -1.2495483e-05 -7.6585073e-06 -1.7714958e-05 -1.2112984e-05 -125.10863 0 450000 -125.10863 -125.10863 -5.8852726e-09 -1.4935103e-08 -6.5259579e-10 -2.0681188e-09 -125.10863 0 450100 -125.10863 -125.10863 -6.3222701e-09 -1.7523729e-08 -9.0921109e-10 -5.3387025e-10 -125.10863 0 450160 -125.10863 -125.10863 -2.7526184e-09 -4.2856522e-09 -7.960748e-10 -3.1761282e-09 -125.10863 0 Loop time of 3.10026 on 1 procs for 954 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 = -125.108476908 -125.108634332 -125.108634332 Force two-norm initial, final = 0.180857 1.35622e-11 Force max component initial, final = 0.176666 1.0609e-11 Final line search alpha, max atom move = 1 1.0609e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5004 | 2.5004 | 2.5004 | 0.0 | 80.65 Neigh | 0.12367 | 0.12367 | 0.12367 | 0.0 | 3.99 Comm | 0.079651 | 0.079651 | 0.079651 | 0.0 | 2.57 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.05 Other | | 0.3946 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 450160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450160 -125.10824 -125.10824 -0.2807474 -1.8269911 -0.22234587 1.2070948 -125.10824 0 450200 -125.10824 -125.10824 0.008247219 0.038647731 0.11142813 -0.1253342 -125.10824 0 450300 -125.10824 -125.10824 -0.00066138514 -0.0054663314 -0.0019615785 0.0054437545 -125.10824 0 450400 -125.10824 -125.10824 -0.00039348051 5.8772067e-05 -0.00073196898 -0.00050724462 -125.10824 0 450500 -125.10824 -125.10824 -6.0627906e-06 -9.3649787e-06 -2.8578763e-06 -5.9655167e-06 -125.10824 0 450600 -125.10824 -125.10824 4.2211018e-08 1.8601586e-08 7.5224233e-08 3.2807234e-08 -125.10824 0 450700 -125.10824 -125.10824 2.2289755e-09 3.9707829e-09 1.0578486e-09 1.6582949e-09 -125.10824 0 450724 -125.10824 -125.10824 4.2677605e-10 5.4946393e-09 -8.2936902e-09 4.0793791e-09 -125.10824 0 Loop time of 1.24817 on 1 procs for 564 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 = -125.108235802 -125.108236013 -125.108236013 Force two-norm initial, final = 0.00564975 2.6951e-11 Force max component initial, final = 0.00452264 2.05307e-11 Final line search alpha, max atom move = 1 2.05307e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 3.73 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1336 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 450724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450724 -125.11705 -125.11705 -17.659134 9.1653824 -2.1353973 -60.007386 -125.11705 0 450800 -125.11717 -125.11717 1.8166364 3.5352611 3.0410544 -1.1264064 -125.11717 0 450900 -125.11717 -125.11717 0.040776728 0.05439679 -0.084364882 0.15229828 -125.11717 0 451000 -125.11717 -125.11717 0.081047915 0.024519787 0.073459156 0.1451648 -125.11717 0 451100 -125.11717 -125.11717 0.00049964273 0.011904127 -0.052289562 0.041884363 -125.11717 0 451200 -125.11717 -125.11717 -3.701807e-05 -0.00064175988 0.00062323194 -9.2526279e-05 -125.11717 0 451300 -125.11717 -125.11717 -1.9919348e-06 -1.9545871e-06 -2.9797391e-06 -1.0414783e-06 -125.11717 0 451400 -125.11717 -125.11717 6.6282078e-07 5.8574692e-07 5.5276821e-07 8.4994721e-07 -125.11717 0 451439 -125.11717 -125.11717 -1.9748698e-09 -3.6848717e-08 2.7479191e-08 3.4449167e-09 -125.11717 0 Loop time of 2.10844 on 1 procs for 715 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 = -125.117047331 -125.117168987 -125.117168987 Force two-norm initial, final = 0.153531 1.33973e-10 Force max component initial, final = 0.148546 9.12108e-11 Final line search alpha, max atom move = 1 9.12108e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7282 | 1.7282 | 1.7282 | 0.0 | 81.97 Neigh | 0.088851 | 0.088851 | 0.088851 | 0.0 | 4.21 Comm | 0.061157 | 0.061157 | 0.061157 | 0.0 | 2.90 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.04 Other | | 0.2292 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 451439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451439 -125.13494 -125.13494 -38.652545 13.700921 -6.1600617 -123.4985 -125.13494 0 451500 -125.13543 -125.13543 -1.6449532 -0.61518113 -3.0300138 -1.2896647 -125.13543 0 451600 -125.13546 -125.13546 0.12742678 0.13083279 0.17761253 0.073835024 -125.13546 0 451700 -125.13546 -125.13546 -0.10253786 -0.18476047 -0.080387265 -0.042465846 -125.13546 0 451800 -125.13546 -125.13546 -0.055384019 -0.1232813 0.017793516 -0.060664276 -125.13546 0 451900 -125.13546 -125.13546 6.0256492e-05 -0.00020521421 0.00020087419 0.0001851095 -125.13546 0 452000 -125.13546 -125.13546 3.7357303e-05 3.5995919e-05 3.57388e-05 4.0337191e-05 -125.13546 0 452100 -125.13546 -125.13546 9.4320474e-09 5.0596389e-08 -1.9512539e-08 -2.7877078e-09 -125.13546 0 452139 -125.13546 -125.13546 -1.8560633e-09 -3.3281206e-09 -5.4079789e-09 3.1679095e-09 -125.13546 0 Loop time of 2.04419 on 1 procs for 700 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 = -125.134938553 -125.135455616 -125.135455616 Force two-norm initial, final = 0.314362 3.049e-11 Force max component initial, final = 0.305696 1.33847e-11 Final line search alpha, max atom move = 1 1.33847e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 75.00 Neigh | 0.16058 | 0.16058 | 0.16058 | 0.0 | 7.86 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 5.16 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.05 Other | | 0.2437 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 452139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452139 -125.1621 -125.1621 -58.057608 18.830258 -8.732229 -184.27085 -125.1621 0 452200 -125.16322 -125.16322 15.535188 4.3976897 32.43151 9.7763659 -125.16322 0 452300 -125.16327 -125.16327 -0.30516841 -0.49706272 -0.26200495 -0.15643755 -125.16327 0 452400 -125.16327 -125.16327 0.41269361 0.8424691 0.41324384 -0.017632125 -125.16327 0 452500 -125.16327 -125.16327 0.0057826026 0.29115132 -0.22032349 -0.05348002 -125.16327 0 452600 -125.16327 -125.16327 -0.067081637 -0.093787197 -0.067580903 -0.039876812 -125.16327 0 452700 -125.16327 -125.16327 0.01653 0.0092407104 0.0074915999 0.032857691 -125.16327 0 452800 -125.16327 -125.16327 0.066492985 -0.091946222 0.16773414 0.12369104 -125.16327 0 452862 -125.16327 -125.16327 -0.0018536776 0.0039843944 -0.0029450568 -0.0066003703 -125.16327 0 Loop time of 1.47847 on 1 procs for 723 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 = -125.162099316 -125.163274508 -125.163274508 Force two-norm initial, final = 0.468599 4.78897e-05 Force max component initial, final = 0.456063 1.63357e-05 Final line search alpha, max atom move = 1 1.63357e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 78.85 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 7.33 Comm | 0.065305 | 0.065305 | 0.065305 | 0.0 | 4.42 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.1378 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 93 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 : 452862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452862 -125.19876 -125.19876 -77.922523 21.833023 -12.326836 -243.27375 -125.19876 0 452900 -125.20064 -125.20064 -15.488212 -0.60630589 -39.62783 -6.2304996 -125.20064 0 453000 -125.20085 -125.20085 3.6665442 -1.6723419 5.4500275 7.2219471 -125.20085 0 453100 -125.20086 -125.20086 -0.062094502 -0.11319402 -0.018958455 -0.054131028 -125.20086 0 453200 -125.20086 -125.20086 -0.077341538 0.061692259 -0.18103957 -0.1126773 -125.20086 0 453300 -125.20086 -125.20086 -1.8118399e-05 0.00017872897 -0.00011743609 -0.00011564807 -125.20086 0 453400 -125.20086 -125.20086 -5.0244577e-07 6.7749373e-07 2.861257e-06 -5.0460881e-06 -125.20086 0 453500 -125.20086 -125.20086 -2.5268554e-10 5.9263825e-08 -5.1252018e-08 -8.7698643e-09 -125.20086 0 453522 -125.20086 -125.20086 -7.2172474e-10 -5.0678697e-09 8.8225745e-10 2.020438e-09 -125.20086 0 Loop time of 1.23937 on 1 procs for 660 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 = -125.198764757 -125.200857338 -125.200857338 Force two-norm initial, final = 0.618046 2.9841e-11 Force max component initial, final = 0.601969 1.25364e-11 Final line search alpha, max atom move = 1 1.25364e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89825 | 0.89825 | 0.89825 | 0.0 | 72.48 Neigh | 0.16416 | 0.16416 | 0.16416 | 0.0 | 13.25 Comm | 0.0505 | 0.0505 | 0.0505 | 0.0 | 4.07 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.1254 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453522 -125.24512 -125.24512 -97.239492 25.924517 -16.474358 -301.16864 -125.24512 0 453600 -125.24831 -125.24831 4.7969693 -4.7973762 2.3561979 16.832086 -125.24831 0 453700 -125.24837 -125.24837 1.2561803 1.5810111 2.9374476 -0.74991788 -125.24837 0 453800 -125.24838 -125.24838 -0.70701451 -0.051574024 -0.66800386 -1.4014656 -125.24838 0 453900 -125.24838 -125.24838 -0.002033249 -0.31631589 0.37365047 -0.063434331 -125.24838 0 454000 -125.24838 -125.24838 0.01720338 0.32302929 -0.035498207 -0.23592094 -125.24838 0 454100 -125.24838 -125.24838 0.019015752 0.097314699 -0.027367176 -0.012900268 -125.24838 0 454200 -125.24838 -125.24838 0.0013078802 0.0051232091 -0.0016049354 0.00040536698 -125.24838 0 454300 -125.24838 -125.24838 0.00084537728 0.00049267418 0.0012432632 0.00080019442 -125.24838 0 454400 -125.24838 -125.24838 6.7231313e-06 6.7590881e-05 2.9855653e-05 -7.727714e-05 -125.24838 0 454500 -125.24838 -125.24838 2.8828527e-08 4.3306898e-08 3.0333274e-08 1.2845409e-08 -125.24838 0 454600 -125.24838 -125.24838 -9.2716102e-10 -2.3131647e-09 7.4825083e-10 -1.2165692e-09 -125.24838 0 454648 -125.24838 -125.24838 -1.412509e-09 -1.523039e-10 -2.8923837e-09 -1.1928394e-09 -125.24838 0 Loop time of 2.42644 on 1 procs for 1126 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 = -125.245124531 -125.248376698 -125.248376698 Force two-norm initial, final = 0.764893 1.3126e-11 Force max component initial, final = 0.745022 7.15291e-12 Final line search alpha, max atom move = 1 7.15291e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7827 | 1.7827 | 1.7827 | 0.0 | 73.47 Neigh | 0.21484 | 0.21484 | 0.21484 | 0.0 | 8.85 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 5.38 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.06 Other | | 0.2967 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454648 -125.30124 -125.30124 -114.79193 26.753932 -19.15789 -351.97184 -125.30124 0 454700 -125.30561 -125.30561 1.3374939 -3.0837366 -23.211114 30.307332 -125.30561 0 454800 -125.3058 -125.3058 1.9718847 -1.7466186 3.2674489 4.3948239 -125.3058 0 454900 -125.30582 -125.30582 -0.26148801 0.36362861 -0.84653002 -0.3015626 -125.30582 0 455000 -125.30582 -125.30582 -0.21174351 -0.24032307 -0.089317534 -0.30558992 -125.30582 0 455100 -125.30582 -125.30582 0.030131652 -0.054710726 0.15170355 -0.0065978719 -125.30582 0 455200 -125.30582 -125.30582 0.04811349 0.076735736 0.05387875 0.013725984 -125.30582 0 455300 -125.30582 -125.30582 0.016369589 0.014647998 -0.019800545 0.054261313 -125.30582 0 455400 -125.30582 -125.30582 -0.0089443844 -0.012638165 -0.0044887007 -0.0097062878 -125.30582 0 455500 -125.30582 -125.30582 -0.00018546678 -0.0001623874 -0.00032420108 -6.9811846e-05 -125.30582 0 455600 -125.30582 -125.30582 -3.2380312e-07 7.0780278e-06 -5.4745239e-06 -2.5749133e-06 -125.30582 0 455700 -125.30582 -125.30582 -4.1599333e-08 -2.4001698e-08 -2.9704075e-09 -9.7825894e-08 -125.30582 0 455761 -125.30582 -125.30582 -8.9925785e-09 3.719713e-08 -1.2386732e-08 -5.1788134e-08 -125.30582 0 Loop time of 2.99048 on 1 procs for 1113 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 = -125.301235566 -125.305823713 -125.305823713 Force two-norm initial, final = 0.893389 1.61097e-10 Force max component initial, final = 0.8704 1.2807e-10 Final line search alpha, max atom move = 1 1.2807e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2747 | 2.2747 | 2.2747 | 0.0 | 76.07 Neigh | 0.27435 | 0.27435 | 0.27435 | 0.0 | 9.17 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 3.44 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.04 Other | | 0.3369 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455761 -125.36663 -125.36663 -130.04607 27.626623 -20.996353 -396.76848 -125.36663 0 455800 -125.3722 -125.3722 -1.6503837 3.6563497 -0.094854231 -8.5126464 -125.3722 0 455900 -125.37257 -125.37257 2.5191027 0.5395366 2.7636224 4.2541491 -125.37257 0 456000 -125.37257 -125.37257 0.013507142 0.567064 -0.68637256 0.15982998 -125.37257 0 456100 -125.37257 -125.37257 0.063200589 0.16468881 -0.060323779 0.085236738 -125.37257 0 456200 -125.37257 -125.37257 -0.012744357 -0.021621219 -0.021942285 0.0053304308 -125.37257 0 456300 -125.37257 -125.37257 -0.014247952 0.0061015557 -0.028961974 -0.019883438 -125.37257 0 456400 -125.37257 -125.37257 -0.0010046645 -0.0013377323 -0.00023889231 -0.001437369 -125.37257 0 456500 -125.37257 -125.37257 -9.230373e-05 -2.0205364e-05 -0.00014500588 -0.00011169995 -125.37257 0 456600 -125.37257 -125.37257 -2.2807637e-07 -1.647118e-07 -3.2272158e-07 -1.9679575e-07 -125.37257 0 456700 -125.37257 -125.37257 5.6636595e-09 4.8460427e-09 4.4741828e-08 -3.2596892e-08 -125.37257 0 456738 -125.37257 -125.37257 -2.2497567e-11 1.5961914e-10 1.0537501e-10 -3.3248685e-10 -125.37257 0 Loop time of 1.95412 on 1 procs for 977 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 = -125.36663464 -125.372572351 -125.372572351 Force two-norm initial, final = 1.00661 1.61629e-12 Force max component initial, final = 0.980782 8.21903e-13 Final line search alpha, max atom move = 1 8.21903e-13 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 72.96 Neigh | 0.22433 | 0.22433 | 0.22433 | 0.0 | 11.48 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 5.43 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.06 Other | | 0.1965 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48633 ave 48633 max 48633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48633 Ave neighs/atom = 419.25 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 : 456738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456738 -125.43986 -125.43986 -141.2529 26.114317 -20.816117 -429.0569 -125.43986 0 456800 -125.44661 -125.44661 -46.389482 17.408594 -81.447237 -75.129804 -125.44661 0 456900 -125.44693 -125.44693 0.50426589 0.19125207 0.58521313 0.73633246 -125.44693 0 457000 -125.44695 -125.44695 -0.17295961 -0.29249978 -0.092803007 -0.13357605 -125.44695 0 457100 -125.44695 -125.44695 0.23745904 1.0284997 0.28596687 -0.60208943 -125.44695 0 457200 -125.44695 -125.44695 0.056316299 0.037732692 0.071493757 0.059722448 -125.44695 0 457300 -125.44695 -125.44695 0.00016615777 -0.00035952735 4.9834427e-05 0.00080816624 -125.44695 0 457400 -125.44695 -125.44695 -0.0020443451 -0.0026140672 -0.0029374778 -0.00058149038 -125.44695 0 457500 -125.44695 -125.44695 2.1552273e-08 9.4088047e-07 -8.7279693e-07 -3.4267211e-09 -125.44695 0 457535 -125.44695 -125.44695 -3.8034264e-08 -1.0223957e-07 2.9015586e-08 -4.0878805e-08 -125.44695 0 Loop time of 1.46653 on 1 procs for 797 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 = -125.439857414 -125.446948422 -125.446948422 Force two-norm initial, final = 1.08777 2.93837e-10 Force max component initial, final = 1.06012 2.52469e-10 Final line search alpha, max atom move = 1 2.52469e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 75.30 Neigh | 0.15697 | 0.15697 | 0.15697 | 0.0 | 10.70 Comm | 0.064226 | 0.064226 | 0.064226 | 0.0 | 4.38 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.07 Other | | 0.1398 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457535 -125.51772 -125.51772 -145.12153 21.382381 -18.735335 -438.01165 -125.51772 0 457600 -125.52507 -125.52507 2.1421406 -0.34656755 2.1664044 4.6065851 -125.52507 0 457700 -125.52531 -125.52531 -0.27971811 -0.14297894 -0.50857958 -0.1875958 -125.52531 0 457800 -125.52532 -125.52532 0.62368158 1.2462384 0.51190544 0.11290095 -125.52532 0 457900 -125.52532 -125.52532 0.74220032 0.48786406 0.41389365 1.3248432 -125.52532 0 458000 -125.52532 -125.52532 0.0027567962 -0.0011687543 0.0044217914 0.0050173516 -125.52532 0 458100 -125.52532 -125.52532 0.0020923939 0.0030621435 0.00098294453 0.0022320938 -125.52532 0 458200 -125.52532 -125.52532 5.1667148e-05 0.00016030874 -0.00014590824 0.00014060094 -125.52532 0 458272 -125.52532 -125.52532 -8.3458927e-08 -1.659626e-08 -2.1001771e-07 -2.376281e-08 -125.52532 0 Loop time of 1.54299 on 1 procs for 737 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 = -125.517718217 -125.525319833 -125.525319833 Force two-norm initial, final = 1.10993 3.64242e-08 Force max component initial, final = 1.08173 7.06728e-09 Final line search alpha, max atom move = 1 7.06728e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 68.87 Neigh | 0.24677 | 0.24677 | 0.24677 | 0.0 | 15.99 Comm | 0.090234 | 0.090234 | 0.090234 | 0.0 | 5.85 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1421 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458272 -125.59436 -125.59436 -139.44981 11.605424 -12.90458 -417.05028 -125.59436 0 458300 -125.60063 -125.60063 25.769761 -25.77751 88.284742 14.802051 -125.60063 0 458400 -125.60129 -125.60129 -25.506037 -16.600001 -27.388396 -32.529715 -125.60129 0 458500 -125.60133 -125.60133 0.10379719 0.030438198 0.14585952 0.13509387 -125.60133 0 458600 -125.60133 -125.60133 0.2104324 0.22041755 0.16170398 0.24917567 -125.60133 0 458700 -125.60134 -125.60134 -0.030624841 0.090048078 -0.097367338 -0.084555262 -125.60134 0 458800 -125.60134 -125.60134 -0.011459568 -0.032055952 -0.0080582833 0.0057355318 -125.60134 0 458900 -125.60134 -125.60134 -0.014227523 0.025721403 -0.031410815 -0.036993157 -125.60134 0 458928 -125.60134 -125.60134 0.0030914801 0.01481426 -0.0011139547 -0.0044258648 -125.60134 0 Loop time of 2.08493 on 1 procs for 656 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 = -125.594359206 -125.601335282 -125.601335282 Force two-norm initial, final = 1.05572 4.11394e-05 Force max component initial, final = 1.02947 3.65472e-05 Final line search alpha, max atom move = 1 3.65472e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5861 | 1.5861 | 1.5861 | 0.0 | 76.07 Neigh | 0.16087 | 0.16087 | 0.16087 | 0.0 | 7.72 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 5.20 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.013034 | 0.013034 | 0.013034 | 0.0 | 0.63 Other | | 0.2164 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 458928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458928 -125.66055 -125.66055 -120.21221 -2.4933387 -4.8255369 -353.31774 -125.66055 0 459000 -125.66538 -125.66538 40.106638 65.894093 31.838473 22.587349 -125.66538 0 459100 -125.66547 -125.66547 -3.8908185 -6.0811641 0.24803805 -5.8393293 -125.66547 0 459200 -125.66548 -125.66548 -0.093781794 -0.092341226 0.045733071 -0.23473723 -125.66548 0 459300 -125.66548 -125.66548 -0.0088337965 0.18784563 -0.22790078 0.013553759 -125.66548 0 459400 -125.66548 -125.66548 0.029908032 0.024581177 0.029146241 0.035996678 -125.66548 0 459500 -125.66548 -125.66548 -0.0018587312 0.0089181136 0.016268826 -0.030763133 -125.66548 0 459530 -125.66548 -125.66548 -0.023280572 -0.02691098 -0.030129314 -0.01280142 -125.66548 0 Loop time of 2.29239 on 1 procs for 602 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.660552049 -125.665476479 -125.665476479 Force two-norm initial, final = 0.893498 0.000109762 Force max component initial, final = 0.871758 7.4315e-05 Final line search alpha, max atom move = 1 7.4315e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8302 | 1.8302 | 1.8302 | 0.0 | 79.84 Neigh | 0.20914 | 0.20914 | 0.20914 | 0.0 | 9.12 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 2.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.03 Other | | 0.1932 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48813 ave 48813 max 48813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48813 Ave neighs/atom = 420.802 Neighbor list builds = 128 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 : 459530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459530 -125.70455 -125.70455 -78.16894 -15.611477 7.6218887 -226.51723 -125.70455 0 459600 -125.70647 -125.70647 2.1569698 -2.1655245 2.6196044 6.0168294 -125.70647 0 459700 -125.70655 -125.70655 -1.837251 3.6099656 -7.4147325 -1.7069863 -125.70655 0 459800 -125.70656 -125.70656 -0.21702365 0.48464937 0.24420285 -1.3799232 -125.70656 0 459900 -125.70656 -125.70656 -0.0045652177 0.42651732 -0.54651467 0.1063017 -125.70656 0 460000 -125.70656 -125.70656 0.084090444 0.069798064 0.12599238 0.056480891 -125.70656 0 460100 -125.70656 -125.70656 0.00078192099 0.0035013436 -0.010283348 0.0091277674 -125.70656 0 460200 -125.70656 -125.70656 -1.2002551e-05 -2.2338044e-05 3.9327737e-05 -5.2997345e-05 -125.70656 0 460300 -125.70656 -125.70656 -3.3710476e-07 -3.1669046e-07 -3.0863875e-07 -3.8598507e-07 -125.70656 0 460400 -125.70656 -125.70656 -2.2081714e-09 2.5625469e-09 -1.0008398e-08 8.2133669e-10 -125.70656 0 460465 -125.70656 -125.70656 -5.2787983e-09 -2.4616059e-09 -6.5715447e-09 -6.8032443e-09 -125.70656 0 Loop time of 3.35951 on 1 procs for 935 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704547701 -125.706558312 -125.706558312 Force two-norm initial, final = 0.574678 2.42818e-11 Force max component initial, final = 0.558696 1.67809e-11 Final line search alpha, max atom move = 1 1.67809e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6845 | 2.6845 | 2.6845 | 0.0 | 79.91 Neigh | 0.26948 | 0.26948 | 0.26948 | 0.0 | 8.02 Comm | 0.080236 | 0.080236 | 0.080236 | 0.0 | 2.39 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.04 Other | | 0.3237 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460465 -125.71613 -125.71613 -20.050314 -31.531439 25.292794 -53.912297 -125.71613 0 460500 -125.71624 -125.71624 -1.3464716 -1.0566007 -4.8200346 1.8372204 -125.71624 0 460600 -125.71625 -125.71625 -0.76339066 0.015922505 -3.0291472 0.72305272 -125.71625 0 460700 -125.71625 -125.71625 0.039591159 -0.31462594 0.079450335 0.35394908 -125.71625 0 460800 -125.71625 -125.71625 -0.099657757 -0.11503853 -0.083575591 -0.10035915 -125.71625 0 460900 -125.71625 -125.71625 -0.0053850673 -0.016468685 0.040285711 -0.039972228 -125.71625 0 461000 -125.71625 -125.71625 -0.00026836316 -0.00034703377 -0.00012279986 -0.00033525585 -125.71625 0 461100 -125.71625 -125.71625 -1.4565722e-07 -6.9441412e-07 -9.1988519e-08 3.4943097e-07 -125.71625 0 461200 -125.71625 -125.71625 -2.2927562e-08 -7.3313537e-08 -4.0754385e-08 4.5285237e-08 -125.71625 0 461205 -125.71625 -125.71625 1.3973525e-10 1.0249665e-09 8.9149044e-11 -6.9490983e-10 -125.71625 0 Loop time of 2.39936 on 1 procs for 740 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.716133328 -125.716245812 -125.716245812 Force two-norm initial, final = 0.168962 1.19734e-11 Force max component initial, final = 0.132943 2.52744e-12 Final line search alpha, max atom move = 1 2.52744e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9286 | 1.9286 | 1.9286 | 0.0 | 80.38 Neigh | 0.028439 | 0.028439 | 0.028439 | 0.0 | 1.19 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 4.85 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.04 Other | | 0.3248 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 461205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461205 -125.69347 -125.69347 42.199753 -48.095489 44.151644 130.5431 -125.69347 0 461300 -125.69409 -125.69409 -3.8353571 4.6550721 -6.1247132 -10.03643 -125.69409 0 461400 -125.6941 -125.6941 -1.3606587 -0.36885746 -3.5302147 -0.18290386 -125.6941 0 461500 -125.6941 -125.6941 -0.16389271 -0.099687344 0.073709056 -0.46569985 -125.6941 0 461600 -125.6941 -125.6941 -0.017353097 0.022904407 -0.034258417 -0.040705282 -125.6941 0 461700 -125.6941 -125.6941 0.00035611411 0.00026457623 0.00037064127 0.00043312484 -125.6941 0 461800 -125.6941 -125.6941 1.3237142e-07 -5.2756188e-07 1.9473157e-06 -1.0226395e-06 -125.6941 0 461900 -125.6941 -125.6941 -1.7846094e-07 -4.6281594e-07 5.2407979e-08 -1.2497487e-07 -125.6941 0 462000 -125.6941 -125.6941 -9.0479505e-10 2.8070155e-10 -1.5487958e-09 -1.4462909e-09 -125.6941 0 462035 -125.6941 -125.6941 5.0948017e-09 6.984224e-09 4.9916706e-09 3.3085105e-09 -125.6941 0 Loop time of 2.99969 on 1 procs for 830 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 = -125.693465516 -125.69410392 -125.69410392 Force two-norm initial, final = 0.367659 2.28426e-11 Force max component initial, final = 0.32189 1.72256e-11 Final line search alpha, max atom move = 1 1.72256e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2979 | 2.2979 | 2.2979 | 0.0 | 76.60 Neigh | 0.26758 | 0.26758 | 0.26758 | 0.0 | 8.92 Comm | 0.17211 | 0.17211 | 0.17211 | 0.0 | 5.74 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.04 Other | | 0.2607 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 462035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462035 -125.64477 -125.64477 97.044953 -51.176451 54.67333 287.63798 -125.64477 0 462100 -125.64754 -125.64754 -9.9469639 -3.7184439 -4.0324907 -22.089957 -125.64754 0 462200 -125.64762 -125.64762 0.28709424 0.65998826 -0.77991174 0.98120621 -125.64762 0 462300 -125.64762 -125.64762 -0.027637822 0.23071094 -0.0080713929 -0.30555301 -125.64762 0 462400 -125.64762 -125.64762 -0.028117332 0.011075447 -0.040074125 -0.055353317 -125.64762 0 462500 -125.64762 -125.64762 0.011338321 0.01454322 0.0042125904 0.015259153 -125.64762 0 462600 -125.64762 -125.64762 0.0097930249 0.033863689 0.0061567017 -0.010641316 -125.64762 0 462700 -125.64762 -125.64762 -0.0056737483 0.002206995 0.0030275988 -0.022255839 -125.64762 0 462800 -125.64762 -125.64762 -0.0066501826 -0.014817037 -0.0022137404 -0.0029197704 -125.64762 0 462900 -125.64762 -125.64762 -0.0030371544 -0.0024375189 -0.00457558 -0.0020983642 -125.64762 0 463000 -125.64762 -125.64762 -0.0001077711 -0.00026088863 -0.00019568657 0.0001332619 -125.64762 0 463100 -125.64762 -125.64762 0.0003019445 0.00033723269 0.00030825781 0.00026034301 -125.64762 0 463200 -125.64762 -125.64762 -3.9981539e-11 -3.8648875e-08 -9.84994e-09 4.8378871e-08 -125.64762 0 463205 -125.64762 -125.64762 1.2821454e-08 -4.7341041e-08 -1.1771274e-08 9.7576676e-08 -125.64762 0 Loop time of 4.36052 on 1 procs for 1170 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.64477437 -125.647616069 -125.647616069 Force two-norm initial, final = 0.750768 2.76104e-10 Force max component initial, final = 0.709331 2.40614e-10 Final line search alpha, max atom move = 1 2.40614e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6418 | 3.6418 | 3.6418 | 0.0 | 83.52 Neigh | 0.18143 | 0.18143 | 0.18143 | 0.0 | 4.16 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 3.02 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.04 Other | | 0.4034 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 463205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463205 -125.58286 -125.58286 128.89321 -56.858716 59.724683 383.81365 -125.58286 0 463300 -125.5876 -125.5876 -5.3671222 -12.990743 5.2834415 -8.3940654 -125.5876 0 463400 -125.58768 -125.58768 -0.40261457 0.80833343 -1.106626 -0.90955111 -125.58768 0 463500 -125.58768 -125.58768 0.067302622 0.059018553 0.06896053 0.073928782 -125.58768 0 463600 -125.58768 -125.58768 -0.014147334 -0.11455134 0.17473834 -0.102629 -125.58768 0 463700 -125.58768 -125.58768 -0.10272957 -0.07973764 -0.19974746 -0.02870362 -125.58768 0 463800 -125.58768 -125.58768 0.064686997 0.11312102 0.041862235 0.039077738 -125.58768 0 463900 -125.58768 -125.58768 -0.017263643 -0.0096405913 -0.027819278 -0.01433106 -125.58768 0 464000 -125.58768 -125.58768 -0.00016954347 -0.00016700301 -0.00016847639 -0.00017315102 -125.58768 0 464100 -125.58768 -125.58768 -5.8566711e-07 8.4465547e-08 -1.1334903e-06 -7.0797656e-07 -125.58768 0 464188 -125.58768 -125.58768 2.5235866e-07 3.4485102e-07 3.8049341e-07 3.1731552e-08 -125.58768 0 Loop time of 3.64992 on 1 procs for 983 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.582858094 -125.587677983 -125.587677983 Force two-norm initial, final = 0.991726 1.27881e-09 Force max component initial, final = 0.946747 9.38796e-10 Final line search alpha, max atom move = 1 9.38796e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7001 | 2.7001 | 2.7001 | 0.0 | 73.98 Neigh | 0.47194 | 0.47194 | 0.47194 | 0.0 | 12.93 Comm | 0.097167 | 0.097167 | 0.097167 | 0.0 | 2.66 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.04 Other | | 0.3791 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 Neighbor list builds = 172 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464188 -125.54258 -125.54258 93.19685 20.31695 -9.6654657 268.93907 -125.54258 0 464200 -125.5445 -125.5445 7.4677113 0.27562166 17.067794 5.0597185 -125.5445 0 464300 -125.54496 -125.54496 -0.62149445 -0.75091466 -0.77290985 -0.34065886 -125.54496 0 464400 -125.54497 -125.54497 0.45473638 0.50814681 0.059500032 0.79656229 -125.54497 0 464500 -125.54497 -125.54497 0.010333239 0.023431227 -0.0035658513 0.011134343 -125.54497 0 464600 -125.54497 -125.54497 -0.0029631688 0.034874258 0.0051462757 -0.04891004 -125.54497 0 464700 -125.54497 -125.54497 0.039845789 0.054740045 0.057970763 0.0068265587 -125.54497 0 464800 -125.54497 -125.54497 0.00048883912 -0.0028063488 -0.00053000084 0.004802867 -125.54497 0 464900 -125.54497 -125.54497 0.0013627997 -0.0025597919 0.0053878064 0.0012603846 -125.54497 0 465000 -125.54497 -125.54497 -7.6383247e-08 -1.4584358e-07 1.6885028e-08 -1.0019119e-07 -125.54497 0 465100 -125.54497 -125.54497 9.0112677e-09 -2.2751426e-09 3.508493e-09 2.5800453e-08 -125.54497 0 465161 -125.54497 -125.54497 -1.8911417e-10 -1.399724e-10 -3.6140898e-10 -6.5961119e-11 -125.54497 0 Loop time of 3.4719 on 1 procs for 973 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.54257514 -125.544973385 -125.544973385 Force two-norm initial, final = 0.682406 1.68511e-12 Force max component initial, final = 0.663614 8.92045e-13 Final line search alpha, max atom move = 1 8.92045e-13 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5928 | 2.5928 | 2.5928 | 0.0 | 74.68 Neigh | 0.25103 | 0.25103 | 0.25103 | 0.0 | 7.23 Comm | 0.18156 | 0.18156 | 0.18156 | 0.0 | 5.23 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.04 Other | | 0.445 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 465161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465161 -125.47241 -125.47241 145.31985 -53.065515 50.502179 438.52288 -125.47241 0 465200 -125.47817 -125.47817 17.612627 58.590308 -33.647946 27.89552 -125.47817 0 465300 -125.47848 -125.47848 1.9194673 0.91139008 2.9461542 1.9008577 -125.47848 0 465400 -125.4785 -125.4785 -0.81206542 1.6441254 -1.9778868 -2.1024349 -125.4785 0 465500 -125.4785 -125.4785 0.056305031 0.13460229 -0.25590702 0.29021982 -125.4785 0 465600 -125.4785 -125.4785 0.0073368831 0.019029311 -0.0016999377 0.0046812756 -125.4785 0 465700 -125.4785 -125.4785 0.0075491839 -0.050974122 0.062209121 0.011412553 -125.4785 0 465800 -125.4785 -125.4785 -0.01740112 -0.0024884204 -0.0037110142 -0.046003927 -125.4785 0 465900 -125.4785 -125.4785 0.00036114966 0.00034279818 0.00039462557 0.00034602523 -125.4785 0 466000 -125.4785 -125.4785 2.6252836e-06 1.3251497e-06 3.9119879e-06 2.6387132e-06 -125.4785 0 466096 -125.4785 -125.4785 3.5991207e-08 3.896898e-08 4.0444199e-08 2.8560442e-08 -125.4785 0 Loop time of 3.64867 on 1 procs for 935 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.472407532 -125.47850219 -125.47850219 Force two-norm initial, final = 1.12381 1.70656e-10 Force max component initial, final = 1.08234 9.98552e-11 Final line search alpha, max atom move = 1 9.98552e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.059 | 3.059 | 3.059 | 0.0 | 83.84 Neigh | 0.3201 | 0.3201 | 0.3201 | 0.0 | 8.77 Comm | 0.098947 | 0.098947 | 0.098947 | 0.0 | 2.71 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.03 Other | | 0.1691 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466096 -125.41116 -125.41116 141.32715 -44.745207 45.809201 422.91745 -125.41116 0 466100 -125.41202 -125.41202 -222.75592 -367.47432 -392.47319 91.679734 -125.41202 0 466200 -125.41658 -125.41658 -0.57858145 -1.0399418 -0.60943176 -0.086370825 -125.41658 0 466300 -125.41662 -125.41662 0.62983398 0.55441723 0.9294596 0.40562512 -125.41662 0 466400 -125.41663 -125.41663 0.047498151 0.51841806 -0.70096398 0.32504037 -125.41663 0 466500 -125.41663 -125.41663 0.022544307 0.035681288 0.033668681 -0.0017170485 -125.41663 0 466600 -125.41663 -125.41663 0.0039961593 -0.0017011674 0.0055181015 0.0081715438 -125.41663 0 466700 -125.41663 -125.41663 1.0860154e-05 -9.2424438e-06 5.8168263e-06 3.6006081e-05 -125.41663 0 466800 -125.41663 -125.41663 6.6635323e-07 2.7405108e-06 -5.8818489e-06 5.1403978e-06 -125.41663 0 466900 -125.41663 -125.41663 1.1445027e-09 -7.0577355e-09 6.9659603e-09 3.5252833e-09 -125.41663 0 466990 -125.41663 -125.41663 1.5308906e-10 -5.501224e-10 -4.3228227e-11 1.0526178e-09 -125.41663 0 Loop time of 3.63191 on 1 procs for 894 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.411158358 -125.416625886 -125.416625886 Force two-norm initial, final = 1.08035 4.16068e-12 Force max component initial, final = 1.04424 2.59896e-12 Final line search alpha, max atom move = 1 2.59896e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7962 | 2.7962 | 2.7962 | 0.0 | 76.99 Neigh | 0.36533 | 0.36533 | 0.36533 | 0.0 | 10.06 Comm | 0.12949 | 0.12949 | 0.12949 | 0.0 | 3.57 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.03 Other | | 0.3394 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466990 -125.35815 -125.35815 121.60476 -42.959862 38.986525 368.78762 -125.35815 0 467000 -125.36137 -125.36137 -113.54002 -63.949584 -278.8244 2.1539103 -125.36137 0 467100 -125.36237 -125.36237 -0.40203712 -0.24093739 -1.8583506 0.89317662 -125.36237 0 467200 -125.36238 -125.36238 -0.035824476 -0.083066012 -0.056110952 0.031703535 -125.36238 0 467300 -125.36238 -125.36238 -0.014972473 -0.040004207 -0.016294117 0.011380904 -125.36238 0 467400 -125.36238 -125.36238 -0.00035199349 -0.0040022073 0.0016084284 0.0013377984 -125.36238 0 467500 -125.36238 -125.36238 -8.0282386e-05 -0.00010029668 -7.5755119e-05 -6.4795353e-05 -125.36238 0 467600 -125.36238 -125.36238 -4.8741087e-07 -2.6045216e-07 -2.5124323e-07 -9.5053723e-07 -125.36238 0 467700 -125.36238 -125.36238 3.1804077e-07 3.2054707e-07 2.9772772e-07 3.358475e-07 -125.36238 0 467800 -125.36238 -125.36238 -1.3869232e-09 -5.0353392e-09 3.2687858e-09 -2.3942161e-09 -125.36238 0 467812 -125.36238 -125.36238 4.6338744e-11 2.8439681e-09 -9.4936701e-12 -2.6954582e-09 -125.36238 0 Loop time of 2.83201 on 1 procs for 822 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.358147054 -125.362382232 -125.362382232 Force two-norm initial, final = 0.943337 1.28293e-11 Force max component initial, final = 0.910946 7.02787e-12 Final line search alpha, max atom move = 1 7.02787e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3075 | 2.3075 | 2.3075 | 0.0 | 81.48 Neigh | 0.18157 | 0.18157 | 0.18157 | 0.0 | 6.41 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 3.85 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.2327 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467812 -125.31438 -125.31438 101.74886 -34.761912 31.555679 308.45282 -125.31438 0 467900 -125.3173 -125.3173 0.60081859 6.9154069 -1.5938227 -3.5191285 -125.3173 0 468000 -125.31735 -125.31735 -0.58073913 -0.44415072 -0.79193422 -0.50613246 -125.31735 0 468100 -125.31735 -125.31735 0.032438982 0.11417528 -0.00025596676 -0.016602371 -125.31735 0 468200 -125.31735 -125.31735 -0.021542107 -0.010215171 -0.031792813 -0.022618336 -125.31735 0 468300 -125.31735 -125.31735 0.0029149492 0.00071238544 0.0036783472 0.0043541149 -125.31735 0 468360 -125.31735 -125.31735 0.0010903204 0.0023510766 0.0012697445 -0.00034986003 -125.31735 0 Loop time of 2.13328 on 1 procs for 548 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.314378887 -125.31735031 -125.31735031 Force two-norm initial, final = 0.788327 6.69585e-06 Force max component initial, final = 0.762181 5.81149e-06 Final line search alpha, max atom move = 1 5.81149e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 74.43 Neigh | 0.24917 | 0.24917 | 0.24917 | 0.0 | 11.68 Comm | 0.063485 | 0.063485 | 0.063485 | 0.0 | 2.98 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.03 Other | | 0.232 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 126 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 : 468360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468360 -125.28028 -125.28028 78.666102 -29.278574 24.177604 241.09928 -125.28028 0 468400 -125.28197 -125.28197 9.8598061 12.157592 -26.027026 43.448853 -125.28197 0 468500 -125.2821 -125.2821 2.24531 3.6031 0.90887134 2.2239585 -125.2821 0 468600 -125.28211 -125.28211 -0.12761116 -0.33079274 0.29682801 -0.34886874 -125.28211 0 468700 -125.28211 -125.28211 -0.049627822 -0.078628254 -0.025357719 -0.044897494 -125.28211 0 468800 -125.28211 -125.28211 -0.0025873029 0.008925175 -0.042560091 0.025873007 -125.28211 0 468900 -125.28211 -125.28211 -2.0867453e-05 -0.00012396157 -3.9155684e-05 0.0001005149 -125.28211 0 468990 -125.28211 -125.28211 9.545949e-06 -7.4301079e-05 3.1173247e-05 7.1765679e-05 -125.28211 0 Loop time of 2.22476 on 1 procs for 630 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 = -125.280276219 -125.282111125 -125.282111125 Force two-norm initial, final = 0.616668 2.80755e-07 Force max component initial, final = 0.595932 1.83702e-07 Final line search alpha, max atom move = 1 1.83702e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 73.12 Neigh | 0.27908 | 0.27908 | 0.27908 | 0.0 | 12.54 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 5.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.04 Other | | 0.1873 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468990 -125.25589 -125.25589 57.693656 -22.666923 18.116601 177.63129 -125.25589 0 469000 -125.25661 -125.25661 -51.902455 -19.43096 -133.69255 -2.5838587 -125.25661 0 469100 -125.25685 -125.25685 0.69758661 0.40653176 5.5456686 -3.8594405 -125.25685 0 469200 -125.25686 -125.25686 0.21830223 -0.36105 0.59962912 0.41632758 -125.25686 0 469300 -125.25686 -125.25686 0.044898067 -0.15264401 0.45920955 -0.17187133 -125.25686 0 469400 -125.25686 -125.25686 -0.031893361 -0.17198988 -0.033204123 0.10951392 -125.25686 0 469500 -125.25686 -125.25686 0.00074624291 0.027412796 -0.0016482976 -0.023525769 -125.25686 0 469600 -125.25686 -125.25686 0.017520361 0.015349253 0.015917608 0.021294223 -125.25686 0 469700 -125.25686 -125.25686 0.0030076516 -0.0012843226 0.0045370494 0.0057702281 -125.25686 0 469800 -125.25686 -125.25686 0.00035342922 0.00035351621 0.00030805619 0.00039871525 -125.25686 0 469900 -125.25686 -125.25686 3.173012e-07 -5.3314483e-06 5.6349042e-06 6.4844775e-07 -125.25686 0 470000 -125.25686 -125.25686 -1.1726027e-08 -2.6749955e-08 5.585283e-09 -1.4013409e-08 -125.25686 0 470057 -125.25686 -125.25686 -1.1996583e-09 -1.1594792e-09 -4.8382316e-10 -1.9556726e-09 -125.25686 0 Loop time of 3.59322 on 1 procs for 1067 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.255891013 -125.256856043 -125.256856043 Force two-norm initial, final = 0.454183 6.27761e-12 Force max component initial, final = 0.439162 4.83503e-12 Final line search alpha, max atom move = 1 4.83503e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9105 | 2.9105 | 2.9105 | 0.0 | 81.00 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 6.98 Comm | 0.069047 | 0.069047 | 0.069047 | 0.0 | 1.92 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.04 Other | | 0.3614 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 101 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 : 470057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470057 -125.24128 -125.24128 34.391384 -11.027048 10.197065 104.00414 -125.24128 0 470100 -125.24161 -125.24161 4.1329332 4.0749612 5.8168715 2.5069669 -125.24161 0 470200 -125.24163 -125.24163 0.14294695 0.13173418 0.16835685 0.12874982 -125.24163 0 470300 -125.24163 -125.24163 -0.036402744 -0.1001566 0.019216949 -0.028268586 -125.24163 0 470400 -125.24163 -125.24163 -0.017989573 -0.025155276 -0.012106999 -0.016706444 -125.24163 0 470500 -125.24163 -125.24163 -0.00017724053 0.00025513807 -1.5748301e-05 -0.00077111135 -125.24163 0 470600 -125.24163 -125.24163 -2.6438515e-05 -5.2736248e-05 0.00011805059 -0.00014462988 -125.24163 0 470700 -125.24163 -125.24163 -0.00013071359 -9.2309659e-05 -0.00019901203 -0.00010081907 -125.24163 0 470800 -125.24163 -125.24163 -1.7303421e-08 7.9626803e-08 6.9100474e-08 -2.0063754e-07 -125.24163 0 470900 -125.24163 -125.24163 2.9343002e-09 6.9436076e-09 -2.1234839e-09 3.9827768e-09 -125.24163 0 470949 -125.24163 -125.24163 -8.4741306e-10 -5.4380041e-10 -1.1790576e-09 -8.1938112e-10 -125.24163 0 Loop time of 2.53993 on 1 procs for 892 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.241284106 -125.241633629 -125.241633629 Force two-norm initial, final = 0.265482 5.0814e-12 Force max component initial, final = 0.257178 2.91583e-12 Final line search alpha, max atom move = 1 2.91583e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1217 | 2.1217 | 2.1217 | 0.0 | 83.53 Neigh | 0.084342 | 0.084342 | 0.084342 | 0.0 | 3.32 Comm | 0.077896 | 0.077896 | 0.077896 | 0.0 | 3.07 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.04 Other | | 0.2547 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 470949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470949 -125.23629 -125.23629 12.050631 -4.6335344 4.3974778 36.387949 -125.23629 0 471000 -125.23633 -125.23633 -0.10220127 -0.35068539 0.08011021 -0.036028616 -125.23633 0 471100 -125.23633 -125.23633 -0.039116947 -0.017608458 -0.0078767535 -0.091865628 -125.23633 0 471200 -125.23633 -125.23633 -0.014170113 -0.023226634 -0.016821137 -0.0024625689 -125.23633 0 471300 -125.23633 -125.23633 -0.017800636 -0.0094320275 -0.025272556 -0.018697325 -125.23633 0 471400 -125.23633 -125.23633 0.00012770671 0.0017962468 0.0011731813 -0.0025863079 -125.23633 0 471500 -125.23633 -125.23633 7.6431035e-07 -7.0882947e-07 9.8311832e-07 2.0186422e-06 -125.23633 0 471600 -125.23633 -125.23633 -3.0521658e-07 -2.0607582e-07 -4.0679323e-07 -3.027807e-07 -125.23633 0 471678 -125.23633 -125.23633 6.8698187e-09 2.0033427e-08 -5.1850281e-10 1.094532e-09 -125.23633 0 Loop time of 2.19582 on 1 procs for 729 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.236286792 -125.236330007 -125.236330007 Force two-norm initial, final = 0.0932973 5.2453e-11 Force max component initial, final = 0.0899889 4.95457e-11 Final line search alpha, max atom move = 1 4.95457e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8875 | 1.8875 | 1.8875 | 0.0 | 85.96 Neigh | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.79 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 5.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.04 Other | | 0.1623 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 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 : 471678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471678 -125.2409 -125.2409 -10.572962 3.3195404 -3.2705228 -31.767903 -125.2409 0 471700 -125.24093 -125.24093 -0.95246514 -2.4262101 -1.500466 1.0692807 -125.24093 0 471800 -125.24093 -125.24093 -0.27467682 -0.17361734 -0.46162864 -0.18878446 -125.24093 0 471900 -125.24093 -125.24093 0.074655896 -0.044596281 0.18603232 0.082531648 -125.24093 0 472000 -125.24093 -125.24093 -0.0049592984 -0.099619731 0.086194546 -0.0014527102 -125.24093 0 472100 -125.24093 -125.24093 0.10896141 0.14467651 0.15002131 0.032186411 -125.24093 0 472200 -125.24093 -125.24093 -0.0022407662 -0.00010555597 -0.00022791245 -0.0063888303 -125.24093 0 472219 -125.24093 -125.24093 0.00024088481 -0.0049227756 -0.004114303 0.0097597331 -125.24093 0 Loop time of 1.97502 on 1 procs for 541 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.240899346 -125.240930646 -125.240930646 Force two-norm initial, final = 0.0809459 2.90488e-05 Force max component initial, final = 0.0785664 2.41372e-05 Final line search alpha, max atom move = 1 2.41372e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 87.10 Neigh | 0.061071 | 0.061071 | 0.061071 | 0.0 | 3.09 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 1.56 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1619 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 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 : 472219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472219 -125.25516 -125.25516 -30.997291 12.856287 -10.432436 -95.415724 -125.25516 0 472300 -125.25546 -125.25546 -0.12113606 -0.50513206 0.62374015 -0.48201627 -125.25546 0 472400 -125.25547 -125.25547 0.073147919 0.0028189038 -0.10888608 0.32551093 -125.25547 0 472500 -125.25547 -125.25547 -0.071996303 -0.095386424 0.039923158 -0.16052564 -125.25547 0 472600 -125.25547 -125.25547 -0.00048251647 -0.045811592 -0.01216276 0.056526803 -125.25547 0 472700 -125.25547 -125.25547 -9.7966974e-05 0.00084552532 -0.00042234579 -0.00071708045 -125.25547 0 472800 -125.25547 -125.25547 5.7958731e-06 -1.0994135e-05 2.3931663e-05 4.4500911e-06 -125.25547 0 472900 -125.25547 -125.25547 -1.5387922e-08 1.5635715e-07 -1.6872008e-07 -3.3800833e-08 -125.25547 0 473000 -125.25547 -125.25547 1.5695354e-10 3.2203045e-09 -3.9471594e-09 1.1977155e-09 -125.25547 0 473052 -125.25547 -125.25547 -5.3734048e-10 -5.9308756e-10 -6.7905833e-10 -3.3987556e-10 -125.25547 0 Loop time of 2.8891 on 1 procs for 833 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.255161959 -125.255466605 -125.255466605 Force two-norm initial, final = 0.244499 3.4186e-12 Force max component initial, final = 0.235968 1.67919e-12 Final line search alpha, max atom move = 1 1.67919e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.292 | 2.292 | 2.292 | 0.0 | 79.33 Neigh | 0.076791 | 0.076791 | 0.076791 | 0.0 | 2.66 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 4.55 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.04 Other | | 0.3876 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 473052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473052 -125.27911 -125.27911 -50.384122 19.98681 -15.147688 -155.99149 -125.27911 0 473100 -125.27992 -125.27992 -1.895852 -1.1136316 -2.8091512 -1.7647731 -125.27992 0 473200 -125.27997 -125.27997 -0.14306412 0.05991888 -0.35128714 -0.13782411 -125.27997 0 473300 -125.27997 -125.27997 -0.016448876 -0.055433207 0.022703355 -0.016616775 -125.27997 0 473400 -125.27997 -125.27997 -0.015133369 -0.031602972 0.072424519 -0.086221654 -125.27997 0 473500 -125.27997 -125.27997 0.002718179 -0.006934396 -0.0097768194 0.024865753 -125.27997 0 473600 -125.27997 -125.27997 0.0058649219 0.0079965835 0.0094486095 0.00014957255 -125.27997 0 473700 -125.27997 -125.27997 -0.00031588659 0.0006432531 0.0005586936 -0.0021496065 -125.27997 0 473781 -125.27997 -125.27997 1.0585371e-06 3.6627977e-05 2.22747e-05 -5.5727066e-05 -125.27997 0 Loop time of 2.52899 on 1 procs for 729 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.279110288 -125.279966042 -125.279966042 Force two-norm initial, final = 0.399147 2.83099e-07 Force max component initial, final = 0.385736 1.37802e-07 Final line search alpha, max atom move = 1 1.37802e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1096 | 2.1096 | 2.1096 | 0.0 | 83.42 Neigh | 0.12834 | 0.12834 | 0.12834 | 0.0 | 5.07 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 4.13 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.03 Other | | 0.1856 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 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 : 473781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473781 -125.3128 -125.3128 -70.271427 25.613002 -21.182008 -215.24528 -125.3128 0 473800 -125.31424 -125.31424 -32.714772 -29.003305 -65.475775 -3.6652354 -125.31424 0 473900 -125.31444 -125.31444 -1.5842739 -2.6308808 -1.0025725 -1.1193683 -125.31444 0 474000 -125.31444 -125.31444 0.022222641 0.25834654 0.17274716 -0.36442578 -125.31444 0 474100 -125.31444 -125.31444 0.30184354 0.23794078 0.53868842 0.12890142 -125.31444 0 474200 -125.31444 -125.31444 -0.11475512 0.0048221906 -0.26935213 -0.07973542 -125.31444 0 474300 -125.31444 -125.31444 0.0016608654 0.002831904 0.0011330755 0.0010176167 -125.31444 0 474400 -125.31444 -125.31444 0.00012250813 -0.0003647452 0.00066204942 7.0220184e-05 -125.31444 0 474500 -125.31444 -125.31444 5.2532687e-07 -4.3062534e-06 5.6161968e-06 2.6603724e-07 -125.31444 0 474600 -125.31444 -125.31444 -2.1943165e-08 4.1546885e-08 -8.7565677e-08 -1.9810702e-08 -125.31444 0 474633 -125.31444 -125.31444 5.4032019e-09 1.1226074e-08 1.0147162e-08 -5.1636307e-09 -125.31444 0 Loop time of 2.48351 on 1 procs for 852 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 = -125.312796138 -125.314441044 -125.314441044 Force two-norm initial, final = 0.550259 4.09882e-11 Force max component initial, final = 0.532165 2.77475e-11 Final line search alpha, max atom move = 1 2.77475e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8588 | 1.8588 | 1.8588 | 0.0 | 74.85 Neigh | 0.2436 | 0.2436 | 0.2436 | 0.0 | 9.81 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 4.06 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.04 Other | | 0.279 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474633 -125.35611 -125.35611 -89.425299 29.760451 -27.363585 -270.67276 -125.35611 0 474700 -125.35869 -125.35869 -7.2244242 -35.432692 -6.6747701 20.434189 -125.35869 0 474800 -125.35876 -125.35876 1.2128392 0.70495889 2.3768638 0.55669488 -125.35876 0 474900 -125.35877 -125.35877 -0.10548757 0.49258599 -0.87722698 0.068178287 -125.35877 0 475000 -125.35877 -125.35877 -0.072455143 -0.050991586 -0.15425965 -0.012114191 -125.35877 0 475100 -125.35877 -125.35877 -0.08552899 -0.22927828 0.043637364 -0.070946054 -125.35877 0 475200 -125.35877 -125.35877 -0.044098274 0.012887258 -0.049571167 -0.095610912 -125.35877 0 475300 -125.35877 -125.35877 -0.032629555 0.0060242615 -0.072626307 -0.031286619 -125.35877 0 475400 -125.35877 -125.35877 -0.012042613 -0.023944357 -0.0267208 0.014537317 -125.35877 0 475420 -125.35877 -125.35877 -0.0024545019 -0.0023895225 -0.0018613853 -0.0031125978 -125.35877 0 Loop time of 3.13138 on 1 procs for 787 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.356112562 -125.358765925 -125.358765925 Force two-norm initial, final = 0.69144 1.24579e-05 Force max component initial, final = 0.669044 7.69376e-06 Final line search alpha, max atom move = 1 7.69376e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.426 | 2.426 | 2.426 | 0.0 | 77.47 Neigh | 0.31249 | 0.31249 | 0.31249 | 0.0 | 9.98 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 3.94 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.03 Other | | 0.2684 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475420 -125.4086 -125.4086 -103.79936 36.710319 -31.434734 -316.67368 -125.4086 0 475500 -125.41223 -125.41223 18.737968 21.651972 21.910264 12.651667 -125.41223 0 475600 -125.41235 -125.41235 -0.91424932 -0.95483549 -1.0699974 -0.71791507 -125.41235 0 475700 -125.41235 -125.41235 0.19074684 0.035163018 0.65101733 -0.11393982 -125.41235 0 475800 -125.41235 -125.41235 0.10270363 0.014664024 0.28572312 0.0077237435 -125.41235 0 475900 -125.41235 -125.41235 -0.0047101187 -0.0094540076 -0.025253379 0.02057703 -125.41235 0 476000 -125.41235 -125.41235 0.0042751243 0.0079625444 0.0019688532 0.0028939751 -125.41235 0 476100 -125.41235 -125.41235 -0.00013661456 -9.5655705e-05 -0.00017623768 -0.00013795028 -125.41235 0 476126 -125.41235 -125.41235 1.2922412e-08 -4.0762305e-08 3.4765045e-08 4.4764495e-08 -125.41235 0 Loop time of 2.53477 on 1 procs for 706 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.408601993 -125.412349859 -125.412349859 Force two-norm initial, final = 0.809587 7.36199e-09 Force max component initial, final = 0.782515 2.02729e-09 Final line search alpha, max atom move = 0.5 1.01364e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8834 | 1.8834 | 1.8834 | 0.0 | 74.30 Neigh | 0.20531 | 0.20531 | 0.20531 | 0.0 | 8.10 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 5.59 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.03 Other | | 0.3032 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 103 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 : 476126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476126 -125.46894 -125.46894 -116.42898 40.486807 -35.670893 -354.10284 -125.46894 0 476200 -125.47365 -125.47365 -1.1686659 -0.62412677 0.37388442 -3.2557553 -125.47365 0 476300 -125.47373 -125.47373 0.87947454 0.70634375 0.82239067 1.1096892 -125.47373 0 476400 -125.47374 -125.47374 0.026538245 0.47231655 -0.071423119 -0.32127869 -125.47374 0 476500 -125.47374 -125.47374 0.07224962 0.050567417 0.089079492 0.077101951 -125.47374 0 476600 -125.47374 -125.47374 0.18216265 0.2044118 0.21507965 0.12699651 -125.47374 0 476700 -125.47374 -125.47374 0.041611029 0.058357278 -0.016702119 0.083177928 -125.47374 0 476800 -125.47374 -125.47374 0.021302169 0.047743049 0.012201011 0.0039624456 -125.47374 0 476900 -125.47374 -125.47374 0.00024650694 0.029974805 -0.035889549 0.0066542655 -125.47374 0 476909 -125.47374 -125.47374 0.00081614131 -5.8333239e-05 0.002018334 0.00048842319 -125.47374 0 Loop time of 2.67916 on 1 procs for 783 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.468944564 -125.473738268 -125.473738268 Force two-norm initial, final = 0.905271 9.5106e-06 Force max component initial, final = 0.8747 4.98398e-06 Final line search alpha, max atom move = 1 4.98398e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0959 | 2.0959 | 2.0959 | 0.0 | 78.23 Neigh | 0.25093 | 0.25093 | 0.25093 | 0.0 | 9.37 Comm | 0.13949 | 0.13949 | 0.13949 | 0.0 | 5.21 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.03 Other | | 0.1917 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476909 -125.53455 -125.53455 -126.63955 40.166685 -42.884872 -377.20046 -125.53455 0 477000 -125.53995 -125.53995 1.2747813 -0.50500629 -2.2875683 6.6169186 -125.53995 0 477100 -125.54002 -125.54002 -0.59374066 -1.4821 -0.48121676 0.18209474 -125.54002 0 477200 -125.54002 -125.54002 -0.13480217 -0.37225339 -0.31202326 0.27987015 -125.54002 0 477300 -125.54002 -125.54002 -0.22641555 -0.12228954 -0.45341737 -0.10353973 -125.54002 0 477400 -125.54002 -125.54002 -0.036883853 -0.066065325 -0.058704294 0.014118061 -125.54002 0 477500 -125.54002 -125.54002 -0.0063202154 -0.017656535 -0.0052260752 0.0039219642 -125.54002 0 477600 -125.54002 -125.54002 -0.006802084 0.0020419647 -0.025885361 0.0034371446 -125.54002 0 477700 -125.54002 -125.54002 0.00094179905 -0.0014817134 5.2755735e-06 0.004301835 -125.54002 0 477800 -125.54002 -125.54002 1.2773763e-06 1.9644171e-06 2.1528599e-07 1.6524258e-06 -125.54002 0 477900 -125.54002 -125.54002 -1.0071669e-06 -9.1819815e-07 -1.5292724e-06 -5.7403025e-07 -125.54002 0 477993 -125.54002 -125.54002 -3.8327267e-09 -8.2610723e-10 -7.1843691e-09 -3.4877038e-09 -125.54002 0 Loop time of 3.48768 on 1 procs for 1084 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.534551006 -125.540019531 -125.540019531 Force two-norm initial, final = 0.964531 2.24198e-11 Force max component initial, final = 0.931396 1.77339e-11 Final line search alpha, max atom move = 1 1.77339e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.806 | 2.806 | 2.806 | 0.0 | 80.45 Neigh | 0.33981 | 0.33981 | 0.33981 | 0.0 | 9.74 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 3.19 Output | 0.020331 | 0.020331 | 0.020331 | 0.0 | 0.58 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.04 Other | | 0.209 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 146 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 : 477993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477993 -125.60047 -125.60047 -123.16826 40.789358 -43.875013 -366.41912 -125.60047 0 478000 -125.604 -125.604 -13.3616 -23.902814 -24.255395 8.0734101 -125.604 0 478100 -125.6057 -125.6057 21.048745 20.954983 24.044801 18.14645 -125.6057 0 478200 -125.60574 -125.60574 -2.0312858 -4.2821594 -0.2887021 -1.5229958 -125.60574 0 478300 -125.60574 -125.60574 0.40290082 -0.16648635 0.40507718 0.97011162 -125.60574 0 478400 -125.60574 -125.60574 0.11156702 -0.13680896 0.3699726 0.10153743 -125.60574 0 478500 -125.60574 -125.60574 -0.06489868 -0.22997439 0.11950105 -0.084222697 -125.60574 0 478600 -125.60574 -125.60574 -0.071825946 -0.10363227 0.023271205 -0.13511677 -125.60574 0 478700 -125.60574 -125.60574 0.0010653286 -0.028978232 -0.020903775 0.053077993 -125.60574 0 478800 -125.60574 -125.60574 -0.00044521533 -0.00049711765 -0.00036106333 -0.00047746499 -125.60574 0 478900 -125.60574 -125.60574 -2.5945637e-06 -2.106967e-05 1.2170062e-05 1.1159163e-06 -125.60574 0 479000 -125.60574 -125.60574 5.9012901e-08 7.6580604e-08 2.420645e-08 7.6251651e-08 -125.60574 0 479048 -125.60574 -125.60574 -4.6520032e-09 -8.7628025e-09 2.5760408e-09 -7.7692479e-09 -125.60574 0 Loop time of 3.4375 on 1 procs for 1055 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.600470203 -125.605740691 -125.605740691 Force two-norm initial, final = 0.938328 3.06043e-11 Force max component initial, final = 0.904408 2.16172e-11 Final line search alpha, max atom move = 1 2.16172e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6095 | 2.6095 | 2.6095 | 0.0 | 75.91 Neigh | 0.30577 | 0.30577 | 0.30577 | 0.0 | 8.90 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 4.02 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.04 Other | | 0.3824 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479048 -125.65854 -125.65854 -108.79174 35.900094 -43.39613 -318.87918 -125.65854 0 479100 -125.66222 -125.66222 12.66816 13.430331 0.3044352 24.269713 -125.66222 0 479200 -125.66247 -125.66247 -0.68375411 3.0480828 -3.1287366 -1.9706086 -125.66247 0 479300 -125.66248 -125.66248 -0.23203387 -0.220909 -0.2566091 -0.21858352 -125.66248 0 479400 -125.66248 -125.66248 -0.10773538 -0.14255411 0.51017387 -0.69082592 -125.66248 0 479500 -125.66248 -125.66248 -0.30694833 -0.24155783 -0.32611381 -0.35317336 -125.66248 0 479600 -125.66248 -125.66248 -0.0043247929 0.0079528853 -0.019445223 -0.0014820407 -125.66248 0 479646 -125.66248 -125.66248 -0.0013562364 -0.0082960865 0.0046812994 -0.00045392198 -125.66248 0 Loop time of 2.34138 on 1 procs for 598 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.658537796 -125.662476045 -125.662476045 Force two-norm initial, final = 0.817953 2.49695e-05 Force max component initial, final = 0.786766 2.04591e-05 Final line search alpha, max atom move = 1 2.04591e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7549 | 1.7549 | 1.7549 | 0.0 | 74.95 Neigh | 0.26755 | 0.26755 | 0.26755 | 0.0 | 11.43 Comm | 0.097543 | 0.097543 | 0.097543 | 0.0 | 4.17 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.03 Other | | 0.2205 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479646 -125.69777 -125.69777 -69.387589 32.728992 -34.841085 -206.05067 -125.69777 0 479700 -125.69935 -125.69935 0.8812865 0.026362324 2.6131336 0.004363593 -125.69935 0 479800 -125.69944 -125.69944 -2.8276454 -3.3059513 -1.8531333 -3.3238516 -125.69944 0 479900 -125.69945 -125.69945 -0.037487899 -0.34737421 0.41350789 -0.17859738 -125.69945 0 480000 -125.69945 -125.69945 0.009912975 0.0079466243 0.013068086 0.0087242152 -125.69945 0 480100 -125.69945 -125.69945 -8.3413255e-05 -0.002037382 -0.0024749894 0.0042621316 -125.69945 0 480200 -125.69945 -125.69945 -1.8846674e-05 -2.5564789e-05 -2.3773027e-05 -7.2022077e-06 -125.69945 0 480300 -125.69945 -125.69945 -1.0626124e-07 2.4001539e-07 6.0603543e-07 -1.1648346e-06 -125.69945 0 480400 -125.69945 -125.69945 2.4646228e-08 -2.8426416e-07 -8.0940911e-08 4.3914376e-07 -125.69945 0 480500 -125.69945 -125.69945 -2.1667831e-09 -4.9637796e-09 -5.4692157e-09 3.932646e-09 -125.69945 0 480600 -125.69945 -125.69945 -5.3495762e-11 6.0522886e-09 -7.0213369e-09 8.0856103e-10 -125.69945 0 480633 -125.69945 -125.69945 -4.7802614e-09 -8.1579998e-09 -6.160272e-09 -2.2512323e-11 -125.69945 0 Loop time of 3.14024 on 1 procs for 987 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.697768638 -125.699445909 -125.699445909 Force two-norm initial, final = 0.534593 2.52539e-11 Force max component initial, final = 0.508222 2.01151e-11 Final line search alpha, max atom move = 1 2.01151e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4974 | 2.4974 | 2.4974 | 0.0 | 79.53 Neigh | 0.18661 | 0.18661 | 0.18661 | 0.0 | 5.94 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 3.40 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.04 Other | | 0.348 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 106 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 : 480633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480633 -125.70693 -125.70693 -14.478385 22.374009 -21.024607 -44.784556 -125.70693 0 480700 -125.707 -125.707 0.4214602 8.2331831 -2.3777019 -4.5911006 -125.707 0 480800 -125.707 -125.707 -0.036255682 -0.19244253 -0.065148564 0.14882405 -125.707 0 480900 -125.707 -125.707 -0.0091482752 -0.018195331 -0.01115817 0.0019086753 -125.707 0 481000 -125.707 -125.707 -8.4660821e-05 -4.8999223e-05 -9.9297066e-05 -0.00010568617 -125.707 0 481100 -125.707 -125.707 1.4582513e-06 -7.3647509e-06 3.1345756e-06 8.6049293e-06 -125.707 0 481200 -125.707 -125.707 -1.4938855e-09 -1.5106582e-09 -1.802649e-09 -1.1683492e-09 -125.707 0 481229 -125.707 -125.707 3.6297212e-11 -7.7289722e-10 1.0329934e-09 -1.5120452e-10 -125.707 0 Loop time of 2.05341 on 1 procs for 596 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.706925134 -125.70700393 -125.70700393 Force two-norm initial, final = 0.136286 6.82192e-12 Force max component initial, final = 0.110439 2.54737e-12 Final line search alpha, max atom move = 1 2.54737e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 78.04 Neigh | 0.17769 | 0.17769 | 0.17769 | 0.0 | 8.65 Comm | 0.06464 | 0.06464 | 0.06464 | 0.0 | 3.15 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.2076 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 Neighbor list builds = 68 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 : 481229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481229 -125.68113 -125.68113 51.628254 10.179116 -3.5401866 148.24583 -125.68113 0 481300 -125.6819 -125.6819 -1.6932151 -1.0576855 -1.2769552 -2.7450045 -125.6819 0 481400 -125.68191 -125.68191 0.086688497 0.33198028 0.4826378 -0.5545526 -125.68191 0 481500 -125.68191 -125.68191 -0.039082521 -0.32755152 0.51135938 -0.30105543 -125.68191 0 481600 -125.68191 -125.68191 0.09350803 0.051183128 0.1334167 0.095924259 -125.68191 0 481700 -125.68191 -125.68191 -0.0072871342 0.001801944 -0.015276405 -0.0083869419 -125.68191 0 481733 -125.68191 -125.68191 0.006033196 0.010271492 0.0076935197 0.00013457627 -125.68191 0 Loop time of 1.65859 on 1 procs for 504 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.681133121 -125.681914912 -125.681914912 Force two-norm initial, final = 0.375969 3.1809e-05 Force max component initial, final = 0.36556 2.53328e-05 Final line search alpha, max atom move = 1 2.53328e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 78.51 Neigh | 0.17436 | 0.17436 | 0.17436 | 0.0 | 10.51 Comm | 0.068234 | 0.068234 | 0.068234 | 0.0 | 4.11 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.04 Other | | 0.113 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48872 ave 48872 max 48872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48872 Ave neighs/atom = 421.31 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481733 -125.62606 -125.62606 111.32248 -3.6140488 14.033126 323.54837 -125.62606 0 481800 -125.62953 -125.62953 -4.3620323 -7.8850984 -8.8725322 3.6715337 -125.62953 0 481900 -125.62962 -125.62962 -0.19631647 -0.11881464 -0.1133632 -0.35677158 -125.62962 0 482000 -125.62963 -125.62963 -0.027116852 -0.071327578 -0.022161817 0.01213884 -125.62963 0 482100 -125.62963 -125.62963 -0.019802436 -0.34345428 0.20975245 0.074294522 -125.62963 0 482200 -125.62963 -125.62963 -0.00033880552 -0.00049664755 -0.00019187882 -0.00032789019 -125.62963 0 482300 -125.62963 -125.62963 -1.7848701e-05 -4.7518884e-06 -3.1155318e-05 -1.7638896e-05 -125.62963 0 482400 -125.62963 -125.62963 1.258324e-10 3.0208824e-09 1.6843137e-09 -4.3276989e-09 -125.62963 0 482500 -125.62963 -125.62963 -1.4979335e-09 -5.181878e-10 -7.3949779e-09 3.4193651e-09 -125.62963 0 482536 -125.62963 -125.62963 3.5323868e-09 5.7107676e-09 3.6415597e-09 1.244833e-09 -125.62963 0 Loop time of 2.2438 on 1 procs for 803 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 = -125.626062491 -125.629626992 -125.629626992 Force two-norm initial, final = 0.819391 1.70268e-11 Force max component initial, final = 0.797947 1.40896e-11 Final line search alpha, max atom move = 1 1.40896e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6561 | 1.6561 | 1.6561 | 0.0 | 73.81 Neigh | 0.31894 | 0.31894 | 0.31894 | 0.0 | 14.21 Comm | 0.09253 | 0.09253 | 0.09253 | 0.0 | 4.12 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.1751 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482536 -125.55439 -125.55439 150.48367 -20.935762 25.297098 447.08966 -125.55439 0 482600 -125.56064 -125.56064 -2.384631 -1.9722362 -2.5935489 -2.5881079 -125.56064 0 482700 -125.56079 -125.56079 -0.79511319 0.82760641 -1.4511931 -1.7617528 -125.56079 0 482800 -125.56079 -125.56079 -0.047286511 -0.19244481 0.25997806 -0.20939278 -125.56079 0 482900 -125.5608 -125.5608 -0.017233981 -0.03434193 -0.019880677 0.0025206656 -125.5608 0 483000 -125.5608 -125.5608 -0.0090889944 -0.010065914 0.010663915 -0.027864984 -125.5608 0 483100 -125.5608 -125.5608 -0.00014748539 -0.00019575179 -0.0001733846 -7.331979e-05 -125.5608 0 483200 -125.5608 -125.5608 -1.8282842e-05 -4.3342339e-06 -7.9759126e-05 2.9244834e-05 -125.5608 0 483300 -125.5608 -125.5608 -6.5103147e-06 -7.2438722e-06 -5.6058043e-06 -6.6812677e-06 -125.5608 0 483400 -125.5608 -125.5608 -4.6941788e-09 -1.3052739e-08 -8.5631357e-09 7.5333387e-09 -125.5608 0 483424 -125.5608 -125.5608 1.1348827e-08 1.5310801e-08 8.5326729e-09 1.0203006e-08 -125.5608 0 Loop time of 2.97125 on 1 procs for 888 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.554393276 -125.560795206 -125.560795206 Force two-norm initial, final = 1.13351 5.01057e-11 Force max component initial, final = 1.10295 3.77912e-11 Final line search alpha, max atom move = 1 3.77912e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.307 | 2.307 | 2.307 | 0.0 | 77.64 Neigh | 0.30212 | 0.30212 | 0.30212 | 0.0 | 10.17 Comm | 0.097316 | 0.097316 | 0.097316 | 0.0 | 3.28 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.04 Other | | 0.2636 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 Neighbor list builds = 102 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 : 483424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483424 -125.47804 -125.47804 168.35 -27.239963 30.887295 501.40268 -125.47804 0 483500 -125.48566 -125.48566 3.1595425 36.682978 34.900298 -62.104649 -125.48566 0 483600 -125.48586 -125.48586 -0.30607806 -2.6381931 2.126388 -0.40642915 -125.48586 0 483700 -125.48586 -125.48586 0.33932446 0.60511657 -0.071616138 0.48447296 -125.48586 0 483800 -125.48586 -125.48586 0.032955291 0.071184925 0.1335015 -0.10582055 -125.48586 0 483900 -125.48586 -125.48586 0.07574974 0.071057504 -0.12407408 0.28026579 -125.48586 0 484000 -125.48586 -125.48586 0.00020794457 0.062023611 0.012585422 -0.073985199 -125.48586 0 484100 -125.48586 -125.48586 -0.017401608 -0.070989857 -0.04069749 0.059482524 -125.48586 0 484200 -125.48586 -125.48586 -0.02507715 -0.026039933 -0.036314533 -0.012876984 -125.48586 0 484300 -125.48586 -125.48586 -0.0006630939 0.00026875275 -0.0013152074 -0.00094282701 -125.48586 0 484400 -125.48586 -125.48586 -1.6081446e-05 -1.5558539e-05 -1.366151e-05 -1.9024287e-05 -125.48586 0 484500 -125.48586 -125.48586 -1.5996627e-08 -1.6504247e-08 -2.0369037e-08 -1.1116597e-08 -125.48586 0 484600 -125.48586 -125.48586 -3.708565e-09 -4.2424111e-10 7.9306191e-10 -1.1494516e-08 -125.48586 0 484620 -125.48586 -125.48586 -1.9071824e-09 -2.4368385e-09 -5.4501254e-10 -2.7396963e-09 -125.48586 0 Loop time of 3.98146 on 1 procs for 1196 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.478036852 -125.485862101 -125.485862101 Force two-norm initial, final = 1.27193 1.38004e-11 Force max component initial, final = 1.23742 6.76095e-12 Final line search alpha, max atom move = 1 6.76095e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.082 | 3.082 | 3.082 | 0.0 | 77.41 Neigh | 0.34655 | 0.34655 | 0.34655 | 0.0 | 8.70 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 3.34 Output | 0.0073962 | 0.0073962 | 0.0073962 | 0.0 | 0.19 Modify | 0.037124 | 0.037124 | 0.037124 | 0.0 | 0.93 Other | | 0.3755 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484620 -125.40479 -125.40479 164.29641 -38.033187 30.908782 500.01364 -125.40479 0 484700 -125.4123 -125.4123 21.371857 20.516225 17.40994 26.189408 -125.4123 0 484800 -125.41247 -125.41247 -0.26285713 1.2287483 -0.91964922 -1.0976705 -125.41247 0 484900 -125.41247 -125.41247 -0.062573215 0.23593858 -0.44449484 0.020836615 -125.41247 0 485000 -125.41247 -125.41247 0.0041667961 0.010513959 0.023419134 -0.021432704 -125.41247 0 485100 -125.41247 -125.41247 0.0058935066 0.0073602079 0.0025354704 0.0077848414 -125.41247 0 485200 -125.41247 -125.41247 6.5830523e-06 2.4051773e-06 6.5313375e-06 1.0812642e-05 -125.41247 0 485300 -125.41247 -125.41247 5.9381022e-06 4.798476e-06 1.0507705e-05 2.508126e-06 -125.41247 0 485400 -125.41247 -125.41247 1.8084549e-07 2.2285509e-07 1.7930968e-07 1.4037169e-07 -125.41247 0 485409 -125.41247 -125.41247 2.7813869e-09 -1.0839735e-09 1.0749184e-09 8.3532158e-09 -125.41247 0 Loop time of 2.78461 on 1 procs for 789 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.404790191 -125.412470756 -125.412470756 Force two-norm initial, final = 1.27015 4.54127e-11 Force max component initial, final = 1.23456 2.06234e-11 Final line search alpha, max atom move = 1 2.06234e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0992 | 2.0992 | 2.0992 | 0.0 | 75.39 Neigh | 0.26141 | 0.26141 | 0.26141 | 0.0 | 9.39 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 3.91 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.03 Other | | 0.314 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485409 -125.33869 -125.33869 156.17346 -36.647243 32.739349 472.42828 -125.33869 0 485500 -125.34524 -125.34524 -2.7294742 -10.805854 -2.5984497 5.2158808 -125.34524 0 485600 -125.34535 -125.34535 0.55409635 1.1247436 -1.8493449 2.3868903 -125.34535 0 485700 -125.34536 -125.34536 -0.13604715 -1.1395495 0.30123928 0.43016878 -125.34536 0 485800 -125.34536 -125.34536 0.010649685 -0.09245807 0.030042139 0.094364986 -125.34536 0 485900 -125.34536 -125.34536 -0.0004479292 0.0039591968 -0.0014969272 -0.0038060572 -125.34536 0 486000 -125.34536 -125.34536 0.00065480596 0.0015687849 -0.00088423491 0.0012798678 -125.34536 0 486100 -125.34536 -125.34536 -6.8699643e-05 0.00020961934 7.9319581e-05 -0.00049503785 -125.34536 0 486200 -125.34536 -125.34536 1.001078e-07 1.4727158e-07 1.8197428e-07 -2.8922447e-08 -125.34536 0 486300 -125.34536 -125.34536 3.0515032e-09 -4.3625425e-09 -5.0237349e-09 1.8540787e-08 -125.34536 0 486368 -125.34536 -125.34536 -1.161166e-09 -1.3885707e-09 -2.7295574e-09 6.3463025e-10 -125.34536 0 Loop time of 3.95232 on 1 procs for 959 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.338691034 -125.345356162 -125.345356162 Force two-norm initial, final = 1.19993 9.35832e-12 Force max component initial, final = 1.16698 6.74509e-12 Final line search alpha, max atom move = 1 6.74509e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1389 | 3.1389 | 3.1389 | 0.0 | 79.42 Neigh | 0.28889 | 0.28889 | 0.28889 | 0.0 | 7.31 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 4.63 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.03 Other | | 0.3398 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 Neighbor list builds = 130 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 : 486368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486368 -125.28177 -125.28177 133.03743 -37.014883 26.368929 409.75823 -125.28177 0 486400 -125.28638 -125.28638 -8.2212545 4.9110029 -11.855627 -17.71914 -125.28638 0 486500 -125.28685 -125.28685 -5.7021512 -1.8877328 -20.986388 5.7676668 -125.28685 0 486600 -125.28689 -125.28689 -1.4071932 -0.1258264 -3.1360783 -0.95967481 -125.28689 0 486700 -125.28689 -125.28689 0.595422 0.67358182 0.17285172 0.93983246 -125.28689 0 486800 -125.2869 -125.2869 -0.043269413 -0.025554918 -0.045546783 -0.058706538 -125.2869 0 486900 -125.2869 -125.2869 -0.0046217488 -0.0054989007 -0.0077619042 -0.00060444149 -125.2869 0 487000 -125.2869 -125.2869 -0.00036685759 -0.0010273362 0.00017655447 -0.00024979107 -125.2869 0 487100 -125.2869 -125.2869 -3.7586863e-08 -2.291708e-09 6.5612819e-07 -7.6659707e-07 -125.2869 0 487147 -125.2869 -125.2869 1.6573224e-10 -9.104516e-10 -9.5254513e-10 2.3601934e-09 -125.2869 0 Loop time of 3.17212 on 1 procs for 779 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.281766675 -125.286895767 -125.286895767 Force two-norm initial, final = 1.04207 3.09324e-11 Force max component initial, final = 1.01262 7.84326e-12 Final line search alpha, max atom move = 0.5 3.92163e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2858 | 2.2858 | 2.2858 | 0.0 | 72.06 Neigh | 0.48077 | 0.48077 | 0.48077 | 0.0 | 15.16 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 3.41 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.03 Other | | 0.2962 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487147 -125.23442 -125.23442 113.05588 -33.246272 22.469178 349.94474 -125.23442 0 487200 -125.23793 -125.23793 -2.3596169 -1.8297192 -1.1446114 -4.1045199 -125.23793 0 487300 -125.2381 -125.2381 -0.2085057 -1.0776162 0.39562644 0.056472659 -125.2381 0 487400 -125.2381 -125.2381 -0.23739893 -0.40140389 -0.063702586 -0.24709031 -125.2381 0 487500 -125.2381 -125.2381 -0.18685367 1.4686433 -1.1234379 -0.90576633 -125.2381 0 487600 -125.2381 -125.2381 0.00017638996 0.014941941 0.0062076596 -0.020620431 -125.2381 0 487646 -125.2381 -125.2381 0.0030313158 0.00051008345 0.0034792949 0.0051045692 -125.2381 0 Loop time of 1.83672 on 1 procs for 499 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.234418765 -125.238101877 -125.238101877 Force two-norm initial, final = 0.889739 3.32756e-05 Force max component initial, final = 0.865149 1.26196e-05 Final line search alpha, max atom move = 1 1.26196e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 73.52 Neigh | 0.28618 | 0.28618 | 0.28618 | 0.0 | 15.58 Comm | 0.079989 | 0.079989 | 0.079989 | 0.0 | 4.35 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.03 Other | | 0.1194 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487646 -125.19684 -125.19684 88.890261 -27.091882 17.448276 276.31439 -125.19684 0 487700 -125.19908 -125.19908 -10.044067 -12.090061 -4.0337586 -14.008381 -125.19908 0 487800 -125.19919 -125.19919 -2.9703922 0.62553728 -9.3015399 -0.23517415 -125.19919 0 487900 -125.1992 -125.1992 -0.028158285 -0.021646601 -0.070053149 0.0072248964 -125.1992 0 488000 -125.1992 -125.1992 -0.018741921 -0.016966498 -0.01962945 -0.019629814 -125.1992 0 488100 -125.1992 -125.1992 0.00015818239 0.0004553465 -0.00032636859 0.00034556927 -125.1992 0 488200 -125.1992 -125.1992 0.00014048663 0.00013779912 0.00016688659 0.0001167742 -125.1992 0 488300 -125.1992 -125.1992 0.00014603845 0.00011262269 0.00013888507 0.00018660759 -125.1992 0 488400 -125.1992 -125.1992 6.8458626e-07 6.579397e-07 6.8654187e-07 7.0927721e-07 -125.1992 0 488500 -125.1992 -125.1992 -1.5681107e-09 -1.342572e-09 -1.4390891e-09 -1.922671e-09 -125.1992 0 488508 -125.1992 -125.1992 9.8194609e-10 1.6892245e-09 6.9839364e-10 5.5822013e-10 -125.1992 0 Loop time of 2.8848 on 1 procs for 862 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.196836222 -125.199196172 -125.199196172 Force two-norm initial, final = 0.702999 5.35726e-12 Force max component initial, final = 0.683352 4.17891e-12 Final line search alpha, max atom move = 1 4.17891e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2888 | 2.2888 | 2.2888 | 0.0 | 79.34 Neigh | 0.18036 | 0.18036 | 0.18036 | 0.0 | 6.25 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 4.15 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.04 Other | | 0.2945 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 488508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488508 -125.16883 -125.16883 64.439474 -24.068652 12.025132 205.36194 -125.16883 0 488600 -125.17013 -125.17013 -1.8456864 -4.8404247 4.2288514 -4.9254858 -125.17013 0 488700 -125.17015 -125.17015 0.075864731 -0.29133758 -0.22500533 0.7439371 -125.17015 0 488800 -125.17015 -125.17015 0.16921956 0.093529464 0.12608548 0.28804374 -125.17015 0 488900 -125.17015 -125.17015 0.12513199 0.49620365 -0.045415866 -0.075391813 -125.17015 0 489000 -125.17015 -125.17015 0.0022485036 0.0019907899 0.0021258272 0.0026288938 -125.17015 0 489100 -125.17015 -125.17015 -1.3216461e-06 1.0114359e-05 2.526756e-06 -1.6606054e-05 -125.17015 0 489200 -125.17015 -125.17015 1.7904414e-07 -2.9961241e-06 -8.5102611e-06 1.2043518e-05 -125.17015 0 489300 -125.17015 -125.17015 1.3435428e-07 4.2829687e-08 4.126453e-08 3.1896862e-07 -125.17015 0 489382 -125.17015 -125.17015 -2.7130193e-09 -4.588358e-09 -2.1874244e-08 1.8323544e-08 -125.17015 0 Loop time of 2.34438 on 1 procs for 874 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 = -125.168827307 -125.170150465 -125.170150465 Force two-norm initial, final = 0.523396 7.88877e-11 Force max component initial, final = 0.508022 5.41225e-11 Final line search alpha, max atom move = 1 5.41225e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8623 | 1.8623 | 1.8623 | 0.0 | 79.44 Neigh | 0.15508 | 0.15508 | 0.15508 | 0.0 | 6.61 Comm | 0.094569 | 0.094569 | 0.094569 | 0.0 | 4.03 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.05 Other | | 0.2311 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489382 -125.15022 -125.15022 43.404069 -15.582287 8.6854236 137.10907 -125.15022 0 489400 -125.15072 -125.15072 -0.55298397 3.5343144 -4.0498937 -1.1433726 -125.15072 0 489500 -125.15081 -125.15081 -3.6582098 -16.52555 18.641984 -13.091064 -125.15081 0 489600 -125.15082 -125.15082 -0.054980955 0.078245235 -0.15978401 -0.083404095 -125.15082 0 489700 -125.15082 -125.15082 0.017304146 0.024334698 0.05930796 -0.03173022 -125.15082 0 489800 -125.15082 -125.15082 0.0021115225 0.019246176 0.0091943376 -0.022105946 -125.15082 0 489900 -125.15082 -125.15082 3.0336693e-06 1.8182733e-06 3.7709685e-06 3.511766e-06 -125.15082 0 490000 -125.15082 -125.15082 5.0232327e-07 8.2641627e-07 9.1242126e-08 5.8931142e-07 -125.15082 0 490070 -125.15082 -125.15082 -7.7241672e-10 -8.8620148e-10 -4.1680688e-10 -1.0142418e-09 -125.15082 0 Loop time of 2.09479 on 1 procs for 688 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 = -125.15022146 -125.150818215 -125.150818215 Force two-norm initial, final = 0.34931 4.31359e-12 Force max component initial, final = 0.33925 2.50954e-12 Final line search alpha, max atom move = 1 2.50954e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7408 | 1.7408 | 1.7408 | 0.0 | 83.10 Neigh | 0.13344 | 0.13344 | 0.13344 | 0.0 | 6.37 Comm | 0.062912 | 0.062912 | 0.062912 | 0.0 | 3.00 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.1566 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 490070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490070 -125.1409 -125.1409 22.576999 -5.7185281 4.3041159 69.145411 -125.1409 0 490100 -125.14104 -125.14104 -3.4358731 -5.9356241 -1.0939464 -3.2780487 -125.14104 0 490200 -125.14106 -125.14106 -0.047002213 -0.13399159 -0.53958231 0.53256726 -125.14106 0 490300 -125.14106 -125.14106 0.019799449 0.0002781185 0.033845175 0.025275052 -125.14106 0 490400 -125.14106 -125.14106 0.050925789 0.17194057 0.016439591 -0.035602793 -125.14106 0 490500 -125.14106 -125.14106 0.00058764763 0.00050549869 0.0006970479 0.00056039629 -125.14106 0 490600 -125.14106 -125.14106 7.3335492e-06 1.3199712e-05 -2.6941212e-05 3.5742148e-05 -125.14106 0 490700 -125.14106 -125.14106 6.8724864e-07 5.1698637e-07 9.9262171e-07 5.5213785e-07 -125.14106 0 490800 -125.14106 -125.14106 4.7825853e-09 6.2878171e-09 3.2369307e-09 4.8230081e-09 -125.14106 0 Loop time of 1.5944 on 1 procs for 730 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 = -125.140902349 -125.14105564 -125.14105564 Force two-norm initial, final = 0.175639 4.41275e-11 Force max component initial, final = 0.171112 1.55615e-11 Final line search alpha, max atom move = 1 1.55615e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 82.04 Neigh | 0.038097 | 0.038097 | 0.038097 | 0.0 | 2.39 Comm | 0.067836 | 0.067836 | 0.067836 | 0.0 | 4.25 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.1793 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 490800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490800 -125.14074 -125.14074 0.3543718 -0.76740794 0.67606654 1.1544568 -125.14074 0 490900 -125.14074 -125.14074 6.8635799e-05 0.0012849101 -0.00081438658 -0.00026461611 -125.14074 0 491000 -125.14074 -125.14074 2.8312233e-05 2.4496676e-05 2.4392966e-05 3.6047056e-05 -125.14074 0 491100 -125.14074 -125.14074 -7.8584849e-08 -2.0523995e-07 -2.0392971e-07 1.7341511e-07 -125.14074 0 491187 -125.14074 -125.14074 -1.0356178e-08 -8.7589746e-09 -1.3705015e-08 -8.6045435e-09 -125.14074 0 Loop time of 0.929171 on 1 procs for 387 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 = -125.140738116 -125.140738272 -125.140738272 Force two-norm initial, final = 0.00401843 6.08498e-11 Force max component initial, final = 0.00285711 3.39179e-11 Final line search alpha, max atom move = 1 3.39179e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80005 | 0.80005 | 0.80005 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 1.97 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.04 Other | | 0.1103 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 491187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491187 -125.1498 -125.1498 -18.905894 8.5326405 -3.7588432 -61.491479 -125.1498 0 491200 -125.1499 -125.1499 1.1077692 -1.5879932 3.8774155 1.0338851 -125.1499 0 491300 -125.14993 -125.14993 0.55676072 0.97772624 0.51648906 0.17606687 -125.14993 0 491400 -125.14993 -125.14993 -0.1068752 -0.26991337 -0.17888783 0.1281756 -125.14993 0 491500 -125.14993 -125.14993 -0.028849434 0.28063041 -0.40009133 0.032912618 -125.14993 0 491600 -125.14993 -125.14993 0.031047647 -0.0079714807 0.033166015 0.067948406 -125.14993 0 491700 -125.14993 -125.14993 0.0094209833 0.016771488 -0.0036335512 0.015125013 -125.14993 0 491800 -125.14993 -125.14993 0.011060909 0.0077136591 0.02951457 -0.0040455006 -125.14993 0 491900 -125.14993 -125.14993 -0.022152837 -0.029554594 -0.015392035 -0.021511884 -125.14993 0 492000 -125.14993 -125.14993 -6.8521163e-06 2.7847206e-05 -9.4362033e-05 4.5958479e-05 -125.14993 0 492100 -125.14993 -125.14993 7.0046617e-09 1.5685636e-08 -3.3914973e-09 8.7198462e-09 -125.14993 0 492200 -125.14993 -125.14993 1.8896061e-09 1.8079062e-09 1.6260172e-09 2.2348949e-09 -125.14993 0 492285 -125.14993 -125.14993 3.5093255e-09 3.0554659e-09 4.0584785e-09 3.4140319e-09 -125.14993 0 Loop time of 2.68005 on 1 procs for 1098 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 = -125.149800658 -125.149927754 -125.149927754 Force two-norm initial, final = 0.157164 1.52505e-11 Force max component initial, final = 0.152182 1.00435e-11 Final line search alpha, max atom move = 1 1.00435e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1811 | 2.1811 | 2.1811 | 0.0 | 81.38 Neigh | 0.029059 | 0.029059 | 0.029059 | 0.0 | 1.08 Comm | 0.095217 | 0.095217 | 0.095217 | 0.0 | 3.55 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.05 Other | | 0.3731 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 492285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492285 -125.16808 -125.16808 -39.267689 14.372944 -7.5701475 -124.60586 -125.16808 0 492300 -125.16852 -125.16852 -29.474657 -14.081179 -0.39838919 -73.944401 -125.16852 0 492400 -125.16861 -125.16861 1.1874626 1.6643789 -2.2914752 4.1894841 -125.16861 0 492500 -125.16861 -125.16861 -0.49273457 -0.12049957 -1.2386349 -0.11906921 -125.16861 0 492600 -125.16861 -125.16861 0.34466572 -0.12785842 0.76833431 0.39352127 -125.16861 0 492700 -125.16861 -125.16861 0.00023721838 0.0036494957 -0.012707769 0.009769928 -125.16861 0 492800 -125.16861 -125.16861 4.2328145e-05 -9.7644494e-05 -0.0015268792 0.0017515081 -125.16861 0 492900 -125.16861 -125.16861 -6.1123319e-06 2.9544257e-05 -0.00015819113 0.00011030988 -125.16861 0 493000 -125.16861 -125.16861 -2.2113303e-07 -4.1367526e-07 -5.2403055e-08 -1.9732079e-07 -125.16861 0 493100 -125.16861 -125.16861 -5.6131107e-09 -3.3394499e-09 -6.7404769e-09 -6.7594054e-09 -125.16861 0 493200 -125.16861 -125.16861 -1.1916764e-09 -1.6869519e-09 -1.9242412e-09 3.6163795e-11 -125.16861 0 493244 -125.16861 -125.16861 1.0501083e-09 2.6610486e-09 1.2877887e-09 -7.9851229e-10 -125.16861 0 Loop time of 2.73701 on 1 procs for 959 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.168084889 -125.168613323 -125.168613323 Force two-norm initial, final = 0.31751 7.70904e-12 Force max component initial, final = 0.308361 6.58428e-12 Final line search alpha, max atom move = 1 6.58428e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1369 | 2.1369 | 2.1369 | 0.0 | 78.07 Neigh | 0.21579 | 0.21579 | 0.21579 | 0.0 | 7.88 Comm | 0.11469 | 0.11469 | 0.11469 | 0.0 | 4.19 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.04 Other | | 0.2683 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 493244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493244 -125.19575 -125.19575 -58.79072 19.84587 -10.834709 -185.38332 -125.19575 0 493300 -125.1969 -125.1969 6.2261497 18.298178 16.242088 -15.861817 -125.1969 0 493400 -125.19694 -125.19694 -0.17962008 -0.14934334 0.19138248 -0.58089939 -125.19694 0 493500 -125.19694 -125.19694 -0.31323795 -0.75130527 0.3061409 -0.4945495 -125.19694 0 493600 -125.19694 -125.19694 -0.24488884 0.53443347 -0.37639636 -0.89270362 -125.19694 0 493700 -125.19694 -125.19694 0.0048218215 0.029690189 -0.0032434061 -0.011981319 -125.19694 0 493800 -125.19694 -125.19694 -0.0085819096 0.010083104 -0.0057097103 -0.030119123 -125.19694 0 493900 -125.19694 -125.19694 0.0062513007 0.0068889853 0.0077762211 0.0040886955 -125.19694 0 494000 -125.19694 -125.19694 -2.9227654e-05 -4.210538e-05 -5.0150766e-05 4.5731851e-06 -125.19694 0 494100 -125.19694 -125.19694 -3.4672846e-07 -3.730915e-07 -3.4289982e-07 -3.2419406e-07 -125.19694 0 494200 -125.19694 -125.19694 9.741883e-09 9.0116153e-09 -2.7353785e-08 4.7567819e-08 -125.19694 0 494214 -125.19694 -125.19694 -1.409432e-10 3.2801118e-10 -6.4051209e-10 -1.1032869e-10 -125.19694 0 Loop time of 3.00601 on 1 procs for 970 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.195748836 -125.196943 -125.196943 Force two-norm initial, final = 0.471917 3.98719e-12 Force max component initial, final = 0.458704 1.58456e-12 Final line search alpha, max atom move = 1 1.58456e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4673 | 2.4673 | 2.4673 | 0.0 | 82.08 Neigh | 0.16634 | 0.16634 | 0.16634 | 0.0 | 5.53 Comm | 0.074675 | 0.074675 | 0.074675 | 0.0 | 2.48 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.04 Other | | 0.2963 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 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 : 494214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494214 -125.23301 -125.23301 -79.910113 22.729708 -16.578898 -245.88115 -125.23301 0 494300 -125.23509 -125.23509 2.2795833 -1.4779961 2.3536545 5.9630914 -125.23509 0 494400 -125.23513 -125.23513 -1.3562152 -1.79892 -1.9608182 -0.30890732 -125.23513 0 494500 -125.23513 -125.23513 -0.15386702 -0.44158324 -0.36365727 0.34363946 -125.23513 0 494600 -125.23513 -125.23513 0.051103735 0.078000686 0.071001992 0.0043085274 -125.23513 0 494700 -125.23513 -125.23513 -0.059099493 -0.079932648 -0.069974553 -0.027391278 -125.23513 0 494800 -125.23513 -125.23513 -0.048039312 -0.056235348 -0.035751496 -0.052131091 -125.23513 0 494900 -125.23513 -125.23513 -0.029439385 -0.031672634 -0.0062828157 -0.050362706 -125.23513 0 495000 -125.23513 -125.23513 -0.0034492421 -0.0023350173 0.0055746307 -0.01358734 -125.23513 0 495100 -125.23513 -125.23513 -0.0011130605 -0.0011054733 3.1471582e-06 -0.0022368554 -125.23513 0 495200 -125.23513 -125.23513 -4.0083941e-05 -8.2887107e-05 -2.5165734e-05 -1.2198982e-05 -125.23513 0 495300 -125.23513 -125.23513 -2.4614315e-09 -2.4671061e-07 -3.0767398e-07 5.470003e-07 -125.23513 0 495400 -125.23513 -125.23513 -5.2843265e-10 -8.6082413e-10 -4.4619929e-10 -2.7827453e-10 -125.23513 0 495500 -125.23513 -125.23513 -4.2234069e-10 1.0975435e-09 -7.9484726e-10 -1.5697183e-09 -125.23513 0 Loop time of 3.8015 on 1 procs for 1286 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.233007209 -125.23513292 -125.23513292 Force two-norm initial, final = 0.625236 5.28715e-12 Force max component initial, final = 0.608271 3.88324e-12 Final line search alpha, max atom move = 1 3.88324e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0296 | 3.0296 | 3.0296 | 0.0 | 79.69 Neigh | 0.23298 | 0.23298 | 0.23298 | 0.0 | 6.13 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 3.14 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.017274 | 0.017274 | 0.017274 | 0.0 | 0.45 Other | | 0.402 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495500 -125.27997 -125.27997 -97.417782 26.799805 -19.148514 -299.90464 -125.27997 0 495600 -125.28322 -125.28322 -6.97673 5.3710145 -5.8888572 -20.412347 -125.28322 0 495700 -125.28324 -125.28324 0.83033535 -2.0716726 2.8238367 1.738842 -125.28324 0 495800 -125.28324 -125.28324 0.043380081 0.74598666 -0.57798079 -0.037865628 -125.28324 0 495900 -125.28324 -125.28324 -0.063088554 -0.033487127 0.039503099 -0.19528164 -125.28324 0 496000 -125.28324 -125.28324 0.22338598 0.36268518 0.13342762 0.17404515 -125.28324 0 496100 -125.28324 -125.28324 -0.033040988 -0.11125388 -0.11153596 0.12366688 -125.28324 0 496200 -125.28324 -125.28324 -0.052286776 0.024257492 0.055652051 -0.23676987 -125.28324 0 496300 -125.28324 -125.28324 0.011972911 -0.0057678399 -0.059232904 0.10091948 -125.28324 0 496400 -125.28324 -125.28324 1.1221379e-05 2.9115062e-05 -5.3788113e-06 9.9278882e-06 -125.28324 0 496500 -125.28324 -125.28324 2.8340369e-05 1.878209e-05 2.845622e-05 3.7782798e-05 -125.28324 0 496600 -125.28324 -125.28324 1.1373119e-07 1.7926887e-06 -6.9946061e-07 -7.5203454e-07 -125.28324 0 496700 -125.28324 -125.28324 -2.1478889e-09 -3.0666006e-10 -1.6618368e-09 -4.47517e-09 -125.28324 0 496719 -125.28324 -125.28324 2.5299981e-09 1.5944624e-08 3.2144932e-10 -8.6760795e-09 -125.28324 0 Loop time of 4.17757 on 1 procs for 1219 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.279971192 -125.283237696 -125.283237696 Force two-norm initial, final = 0.762412 4.65915e-11 Force max component initial, final = 0.741711 3.94183e-11 Final line search alpha, max atom move = 1 3.94183e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1792 | 3.1792 | 3.1792 | 0.0 | 76.10 Neigh | 0.36253 | 0.36253 | 0.36253 | 0.0 | 8.68 Comm | 0.1569 | 0.1569 | 0.1569 | 0.0 | 3.76 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.04 Other | | 0.477 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 Neighbor list builds = 126 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 : 496719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496719 -125.3365 -125.3365 -113.6449 30.536303 -21.852057 -349.61895 -125.3365 0 496800 -125.34095 -125.34095 -8.6201327 -18.678536 -2.0620325 -5.1198291 -125.34095 0 496900 -125.34103 -125.34103 -0.12778997 0.095101868 -0.22559815 -0.25287361 -125.34103 0 497000 -125.34103 -125.34103 0.092145288 0.15857793 0.012297355 0.10556058 -125.34103 0 497100 -125.34103 -125.34103 0.0035799869 0.0067608004 -0.0014530481 0.0054322085 -125.34103 0 497200 -125.34103 -125.34103 0.00058362121 0.0018574734 0.0022664013 -0.002373011 -125.34103 0 Loop time of 1.73805 on 1 procs for 481 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.336502821 -125.341032398 -125.341032398 Force two-norm initial, final = 0.888646 9.96126e-06 Force max component initial, final = 0.864366 5.86693e-06 Final line search alpha, max atom move = 1 5.86693e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3217 | 1.3217 | 1.3217 | 0.0 | 76.05 Neigh | 0.18886 | 0.18886 | 0.18886 | 0.0 | 10.87 Comm | 0.077701 | 0.077701 | 0.077701 | 0.0 | 4.47 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.04 Other | | 0.149 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48697 ave 48697 max 48697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48697 Ave neighs/atom = 419.802 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497200 -125.40169 -125.40169 -128.49427 30.794017 -25.448677 -390.82814 -125.40169 0 497300 -125.40738 -125.40738 -25.348168 -40.651507 17.575363 -52.968358 -125.40738 0 497400 -125.4075 -125.4075 -0.081757236 -0.051137468 -0.070780992 -0.12335325 -125.4075 0 497500 -125.4075 -125.4075 -0.27687407 -0.32503011 -0.046077587 -0.45951451 -125.4075 0 497600 -125.4075 -125.4075 -0.036475508 -0.016608673 0.064250153 -0.157068 -125.4075 0 497700 -125.4075 -125.4075 -0.070131418 -0.078495614 -0.099802026 -0.032096614 -125.4075 0 497800 -125.4075 -125.4075 0.044795714 0.12799466 0.059045926 -0.052653442 -125.4075 0 497900 -125.4075 -125.4075 -0.071098193 -0.063149127 -0.020754918 -0.12939053 -125.4075 0 498000 -125.4075 -125.4075 0.0032407234 4.6878469e-05 0.0034587818 0.00621651 -125.4075 0 498100 -125.4075 -125.4075 0.00029058918 -0.00030201279 -0.0039440536 0.0051178339 -125.4075 0 498200 -125.4075 -125.4075 0.00016253771 -0.0020540508 0.0010997872 0.0014418767 -125.4075 0 498300 -125.4075 -125.4075 -1.6022209e-06 -5.2277914e-06 8.1763894e-06 -7.7552608e-06 -125.4075 0 498400 -125.4075 -125.4075 -6.1500825e-09 -7.4696822e-09 -8.916814e-09 -2.0637512e-09 -125.4075 0 498460 -125.4075 -125.4075 -3.8040852e-08 -3.7417316e-08 -3.0698818e-08 -4.6006421e-08 -125.4075 0 Loop time of 4.34646 on 1 procs for 1260 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.401692584 -125.407496554 -125.407496554 Force two-norm initial, final = 0.992939 1.67045e-10 Force max component initial, final = 0.96587 1.13701e-10 Final line search alpha, max atom move = 1 1.13701e-10 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.393 | 3.393 | 3.393 | 0.0 | 78.06 Neigh | 0.35683 | 0.35683 | 0.35683 | 0.0 | 8.21 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 3.59 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.03 Other | | 0.439 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 Neighbor list builds = 130 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 : 498460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498460 -125.4737 -125.4737 -137.68203 29.055871 -26.027024 -416.07495 -125.4737 0 498500 -125.47998 -125.47998 -2.7328668 -1.4012082 -5.3219743 -1.4754178 -125.47998 0 498600 -125.48043 -125.48043 3.1810414 1.4614798 6.625886 1.4557584 -125.48043 0 498700 -125.48044 -125.48044 0.50099826 1.0047876 0.19865172 0.29955549 -125.48044 0 498800 -125.48044 -125.48044 0.53258051 1.240817 0.65642943 -0.29950491 -125.48044 0 498900 -125.48044 -125.48044 0.26934448 0.12034023 0.32079117 0.36690203 -125.48044 0 499000 -125.48044 -125.48044 0.089997042 0.07995835 0.055781133 0.13425164 -125.48044 0 499100 -125.48044 -125.48044 0.049938906 0.083068221 0.0047003261 0.062048171 -125.48044 0 499200 -125.48044 -125.48044 0.00014037237 0.00062572188 0.0046607621 -0.0048653669 -125.48044 0 499300 -125.48044 -125.48044 -1.6489039e-06 1.7103123e-05 -2.0319022e-05 -1.7308122e-06 -125.48044 0 499400 -125.48044 -125.48044 -4.9283582e-08 -2.0918742e-07 1.7479007e-07 -1.134534e-07 -125.48044 0 499500 -125.48044 -125.48044 4.1544531e-10 -1.7928188e-10 -7.2823245e-09 8.7079423e-09 -125.48044 0 499600 -125.48044 -125.48044 -2.3290138e-10 -2.0901198e-09 -6.8175924e-10 2.0731749e-09 -125.48044 0 499645 -125.48044 -125.48044 5.7064953e-10 8.7801816e-10 5.6133896e-10 2.7259145e-10 -125.48044 0 Loop time of 3.84362 on 1 procs for 1185 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.473699782 -125.480436418 -125.480436418 Force two-norm initial, final = 1.05646 8.00093e-12 Force max component initial, final = 1.02781 2.1677e-12 Final line search alpha, max atom move = 1 2.1677e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0929 | 3.0929 | 3.0929 | 0.0 | 80.47 Neigh | 0.21214 | 0.21214 | 0.21214 | 0.0 | 5.52 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 3.23 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.04 Other | | 0.4126 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 109 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 : 499645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499645 -125.54847 -125.54847 -138.5444 25.218655 -23.823548 -417.0283 -125.54847 0 499700 -125.55506 -125.55506 19.859139 10.726952 13.314295 35.536171 -125.55506 0 499800 -125.55535 -125.55535 -0.88243739 0.75417402 -4.5403448 1.1388586 -125.55535 0 499900 -125.55536 -125.55536 -0.23676874 0.19637508 0.27595306 -1.1826344 -125.55536 0 500000 -125.55536 -125.55536 -0.11501955 -0.15911851 -0.16047525 -0.025464894 -125.55536 0 500100 -125.55536 -125.55536 0.019841324 -0.015297349 0.022198586 0.052622736 -125.55536 0 500200 -125.55536 -125.55536 -0.0022953197 0.0022321395 -0.0045038451 -0.0046142536 -125.55536 0 500300 -125.55536 -125.55536 -0.00021466385 -0.00076811914 0.0011924498 -0.0010683222 -125.55536 0 500400 -125.55536 -125.55536 -0.00018221657 -0.00030725913 -5.226542e-05 -0.00018712517 -125.55536 0 500500 -125.55536 -125.55536 4.003175e-06 3.8138129e-06 4.0109616e-06 4.1847504e-06 -125.55536 0 500600 -125.55536 -125.55536 -9.0049554e-08 1.9828176e-07 -3.2180984e-07 -1.4662059e-07 -125.55536 0 500672 -125.55536 -125.55536 -6.1295633e-09 -7.8229642e-09 -8.1626658e-09 -2.4030598e-09 -125.55536 0 Loop time of 3.4006 on 1 procs for 1027 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 = -125.548474639 -125.555363266 -125.555363266 Force two-norm initial, final = 1.05817 2.91432e-11 Force max component initial, final = 1.02969 2.01469e-11 Final line search alpha, max atom move = 1 2.01469e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5128 | 2.5128 | 2.5128 | 0.0 | 73.89 Neigh | 0.41596 | 0.41596 | 0.41596 | 0.0 | 12.23 Comm | 0.0674 | 0.0674 | 0.0674 | 0.0 | 1.98 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.04 Other | | 0.4029 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 174 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500672 -125.61904 -125.61904 -128.87233 16.516617 -20.07388 -383.05974 -125.61904 0 500700 -125.62426 -125.62426 28.309309 120.10114 -12.794041 -22.379175 -125.62426 0 500800 -125.62486 -125.62486 -1.9859675 -3.0583045 1.4841637 -4.3837617 -125.62486 0 500900 -125.62488 -125.62488 0.61676457 -0.15824598 1.7985358 0.21000386 -125.62488 0 501000 -125.62488 -125.62488 -0.31640655 -0.01624681 -0.40481218 -0.52816065 -125.62488 0 501100 -125.62488 -125.62488 -0.10906226 -0.1215943 -0.08784262 -0.11774987 -125.62488 0 501200 -125.62488 -125.62488 -0.11106666 -0.15291067 -0.12651311 -0.053776213 -125.62488 0 501300 -125.62488 -125.62488 -0.024249347 0.0062282106 -0.056273558 -0.022702694 -125.62488 0 501400 -125.62488 -125.62488 -0.017559748 0.12524279 -0.063604643 -0.11431739 -125.62488 0 501500 -125.62488 -125.62488 -8.6284102e-05 0.00014186938 -0.00014534593 -0.00025537576 -125.62488 0 501600 -125.62488 -125.62488 -1.3613192e-05 6.5084476e-06 6.1769975e-05 -0.000109118 -125.62488 0 501700 -125.62488 -125.62488 -1.7761196e-05 -2.7873357e-05 -3.8533899e-07 -2.5024892e-05 -125.62488 0 501800 -125.62488 -125.62488 -4.1656509e-08 3.2278859e-08 -1.1038888e-07 -4.6859509e-08 -125.62488 0 501853 -125.62488 -125.62488 4.4777777e-10 3.4732318e-10 7.7405552e-10 2.2195461e-10 -125.62488 0 Loop time of 4.23972 on 1 procs for 1181 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.619044999 -125.624883064 -125.624883064 Force two-norm initial, final = 0.970903 4.09471e-12 Force max component initial, final = 0.945397 1.90972e-12 Final line search alpha, max atom move = 1 1.90972e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1697 | 3.1697 | 3.1697 | 0.0 | 74.76 Neigh | 0.34192 | 0.34192 | 0.34192 | 0.0 | 8.06 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 4.79 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 Modify | 0.013677 | 0.013677 | 0.013677 | 0.0 | 0.32 Other | | 0.511 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501853 -125.67516 -125.67516 -101.89278 3.885354 -12.752232 -296.81147 -125.67516 0 501900 -125.6785 -125.6785 -2.7518003 -15.421582 17.726815 -10.560634 -125.6785 0 502000 -125.67863 -125.67863 -0.096724127 1.7168448 -1.6791833 -0.32783393 -125.67863 0 502100 -125.67864 -125.67864 -0.15031248 -0.30070515 -0.088546392 -0.061685889 -125.67864 0 502200 -125.67864 -125.67864 0.1501426 0.066245588 -0.064352829 0.44853505 -125.67864 0 502300 -125.67864 -125.67864 -0.0085087611 0.049914533 -0.0092888809 -0.066151935 -125.67864 0 502400 -125.67864 -125.67864 -0.039602936 0.014141335 -0.0034866125 -0.12946353 -125.67864 0 502500 -125.67864 -125.67864 -0.022575938 -0.026653985 -0.013741274 -0.027332554 -125.67864 0 502600 -125.67864 -125.67864 -2.0256387e-06 -1.9691922e-05 6.7478798e-06 6.8671261e-06 -125.67864 0 502700 -125.67864 -125.67864 -2.2011558e-08 -1.8063918e-08 -2.5073413e-08 -2.2897344e-08 -125.67864 0 502800 -125.67864 -125.67864 -1.5765457e-09 8.0600439e-10 5.5222888e-10 -6.0878703e-09 -125.67864 0 502864 -125.67864 -125.67864 3.5409628e-10 -9.8689229e-10 4.6715112e-10 1.58203e-09 -125.67864 0 Loop time of 3.28821 on 1 procs for 1011 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.675160828 -125.678637546 -125.678637546 Force two-norm initial, final = 0.751474 9.5962e-12 Force max component initial, final = 0.732241 3.90317e-12 Final line search alpha, max atom move = 1 3.90317e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5594 | 2.5594 | 2.5594 | 0.0 | 77.84 Neigh | 0.26039 | 0.26039 | 0.26039 | 0.0 | 7.92 Comm | 0.13128 | 0.13128 | 0.13128 | 0.0 | 3.99 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.04 Other | | 0.3356 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502864 -125.70495 -125.70495 -52.220788 -7.0008648 2.5761995 -152.2377 -125.70495 0 502900 -125.70579 -125.70579 1.8978653 4.9066764 -1.3443364 2.1312559 -125.70579 0 503000 -125.70584 -125.70584 1.0598975 1.0833434 1.4451495 0.65119946 -125.70584 0 503100 -125.70585 -125.70585 -0.2454956 -0.17127076 -0.33057772 -0.23463831 -125.70585 0 503200 -125.70585 -125.70585 0.13394151 -0.0081906785 -0.14618815 0.55620336 -125.70585 0 503300 -125.70585 -125.70585 0.024624894 -0.037899908 0.035434167 0.076340423 -125.70585 0 503400 -125.70585 -125.70585 0.021177334 0.075423921 -0.0035264256 -0.0083654932 -125.70585 0 503500 -125.70585 -125.70585 0.0015246719 0.00052289285 0.0024944096 0.0015567132 -125.70585 0 503600 -125.70585 -125.70585 -0.00054537147 0.00033303622 -0.00034927936 -0.0016198713 -125.70585 0 503700 -125.70585 -125.70585 -5.2952983e-07 -5.4519787e-07 -6.3955799e-07 -4.0383363e-07 -125.70585 0 503800 -125.70585 -125.70585 -1.9281463e-09 -6.8723465e-09 -6.9907332e-09 8.0786407e-09 -125.70585 0 503900 -125.70585 -125.70585 5.7935721e-10 -2.8939169e-09 1.2476013e-09 3.3843873e-09 -125.70585 0 503980 -125.70585 -125.70585 -2.2738086e-10 4.2900888e-10 -1.0131039e-09 -9.8047551e-11 -125.70585 0 Loop time of 3.38526 on 1 procs for 1116 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704953213 -125.705848001 -125.705848001 Force two-norm initial, final = 0.385634 3.02498e-12 Force max component initial, final = 0.375461 2.49824e-12 Final line search alpha, max atom move = 1 2.49824e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7658 | 2.7658 | 2.7658 | 0.0 | 81.70 Neigh | 0.16443 | 0.16443 | 0.16443 | 0.0 | 4.86 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 4.17 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.04 Other | | 0.3123 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48821 ave 48821 max 48821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48821 Ave neighs/atom = 420.871 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 : 503980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503980 -125.70053 -125.70053 9.8817892 -21.782005 19.980004 31.447369 -125.70053 0 504000 -125.70057 -125.70057 -3.5331788 -12.805317 -4.9698997 7.1756806 -125.70057 0 504100 -125.70057 -125.70057 0.014204164 -0.014483308 0.0040724546 0.053023345 -125.70057 0 504200 -125.70057 -125.70057 -0.0062112234 -0.017774222 -0.002878209 0.0020187612 -125.70057 0 504300 -125.70057 -125.70057 -0.00091891637 -0.0016911927 0.0013038215 -0.002369378 -125.70057 0 504400 -125.70057 -125.70057 1.9515136e-08 7.6448437e-09 1.3077941e-08 3.7822624e-08 -125.70057 0 504500 -125.70057 -125.70057 -2.3926531e-09 -1.9192619e-09 -1.2654391e-09 -3.9932582e-09 -125.70057 0 504543 -125.70057 -125.70057 -8.4247006e-09 -2.3178932e-09 -5.0514703e-09 -1.7904738e-08 -125.70057 0 Loop time of 1.85998 on 1 procs for 563 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.700533812 -125.70057247 -125.70057247 Force two-norm initial, final = 0.107878 4.72689e-11 Force max component initial, final = 0.0775468 4.41512e-11 Final line search alpha, max atom move = 1 4.41512e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5617 | 1.5617 | 1.5617 | 0.0 | 83.96 Neigh | 0.033863 | 0.033863 | 0.033863 | 0.0 | 1.82 Comm | 0.073419 | 0.073419 | 0.073419 | 0.0 | 3.95 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.04 Other | | 0.1901 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 504543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504543 -125.66379 -125.66379 69.94408 -38.200262 36.626454 211.40605 -125.66379 0 504600 -125.66533 -125.66533 -10.961677 8.3596345 -14.675012 -26.569653 -125.66533 0 504700 -125.66539 -125.66539 -0.23465117 -0.16880966 -0.3645101 -0.17063375 -125.66539 0 504800 -125.66539 -125.66539 -0.044870261 0.038485062 -0.12810361 -0.044992239 -125.66539 0 504900 -125.66539 -125.66539 -0.0016584309 -0.077011601 0.036189951 0.035846357 -125.66539 0 505000 -125.66539 -125.66539 0.016753123 0.007226843 0.024316925 0.018715601 -125.66539 0 505100 -125.66539 -125.66539 0.00064422421 0.0020628183 -0.0011673036 0.0010371579 -125.66539 0 505200 -125.66539 -125.66539 0.002151975 -0.00048536213 0.0055870215 0.0013542657 -125.66539 0 505300 -125.66539 -125.66539 1.6059341e-06 1.6878893e-06 1.5040454e-06 1.6258675e-06 -125.66539 0 505400 -125.66539 -125.66539 4.1616881e-08 9.3728178e-08 4.6612837e-08 -1.5490371e-08 -125.66539 0 505494 -125.66539 -125.66539 -2.0841068e-09 -1.7836877e-09 -3.1066643e-09 -1.3619683e-09 -125.66539 0 Loop time of 3.08923 on 1 procs for 951 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.663793351 -125.665387144 -125.665387144 Force two-norm initial, final = 0.550783 1.22273e-11 Force max component initial, final = 0.521325 7.66186e-12 Final line search alpha, max atom move = 1 7.66186e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5024 | 2.5024 | 2.5024 | 0.0 | 81.00 Neigh | 0.23877 | 0.23877 | 0.23877 | 0.0 | 7.73 Comm | 0.053678 | 0.053678 | 0.053678 | 0.0 | 1.74 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.04 Other | | 0.293 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 505494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505494 -125.60554 -125.60554 121.47122 -40.916209 49.54854 355.78132 -125.60554 0 505500 -125.6083 -125.6083 -74.010016 -136.7755 -59.741462 -25.513089 -125.6083 0 505600 -125.60964 -125.60964 -2.414103 -3.8386296 -0.87780142 -2.5258779 -125.60964 0 505700 -125.6097 -125.6097 -0.19471142 -0.4220038 -0.090325276 -0.071805168 -125.6097 0 505800 -125.6097 -125.6097 0.20343796 0.56743908 0.41104752 -0.36817274 -125.6097 0 505900 -125.6097 -125.6097 0.016392212 0.036933557 0.0037079735 0.0085351069 -125.6097 0 506000 -125.6097 -125.6097 0.00072669447 0.0025843314 -0.0046274888 0.0042232409 -125.6097 0 506100 -125.6097 -125.6097 7.0026491e-07 -8.0435993e-07 8.7640952e-07 2.0287451e-06 -125.6097 0 506200 -125.6097 -125.6097 -5.1758433e-07 -3.7584652e-07 -6.4396875e-07 -5.3293772e-07 -125.6097 0 506250 -125.6097 -125.6097 -2.0117845e-07 -2.1615579e-07 -2.2678055e-07 -1.60599e-07 -125.6097 0 Loop time of 2.33779 on 1 procs for 756 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.605544264 -125.609698548 -125.609698548 Force two-norm initial, final = 0.913357 8.71452e-10 Force max component initial, final = 0.877514 5.59472e-10 Final line search alpha, max atom move = 1 5.59472e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.925 | 1.925 | 1.925 | 0.0 | 82.34 Neigh | 0.2182 | 0.2182 | 0.2182 | 0.0 | 9.33 Comm | 0.043365 | 0.043365 | 0.043365 | 0.0 | 1.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04 Other | | 0.1501 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 506250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506250 -125.53848 -125.53848 143.43578 -47.93397 52.28624 425.95506 -125.53848 0 506300 -125.5441 -125.5441 12.961966 -10.836242 14.030736 35.691404 -125.5441 0 506400 -125.5443 -125.5443 -0.42274297 -0.20430658 -0.81855997 -0.24536236 -125.5443 0 506500 -125.5443 -125.5443 -0.14165728 -0.21252226 -0.18342506 -0.029024514 -125.5443 0 506600 -125.5443 -125.5443 0.034462729 0.27914135 -0.12489949 -0.050853664 -125.5443 0 506700 -125.5443 -125.5443 0.17202385 0.21180221 0.2326045 0.071664847 -125.5443 0 506800 -125.5443 -125.5443 0.080471168 0.047723713 0.0086292836 0.18506051 -125.5443 0 506900 -125.5443 -125.5443 0.056635796 0.030312923 0.064635997 0.074958469 -125.5443 0 507000 -125.5443 -125.5443 0.095093795 0.10434371 -0.0066851216 0.1876228 -125.5443 0 507100 -125.5443 -125.5443 0.0055916251 0.01143797 0.0037760273 0.0015608776 -125.5443 0 507200 -125.5443 -125.5443 -0.0046820903 -0.013796717 0.0056197669 -0.0058693212 -125.5443 0 507300 -125.5443 -125.5443 -1.5249198e-05 -6.6236879e-05 3.6437202e-05 -1.5947917e-05 -125.5443 0 507400 -125.5443 -125.5443 3.9786826e-09 1.2662521e-08 2.9489447e-08 -3.021592e-08 -125.5443 0 507500 -125.5443 -125.5443 2.8059303e-08 2.9108891e-08 4.2863308e-08 1.220571e-08 -125.5443 0 507581 -125.5443 -125.5443 -6.2677826e-10 -1.5908359e-10 -1.2122852e-09 -5.0896599e-10 -125.5443 0 Loop time of 4.3906 on 1 procs for 1331 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.538484106 -125.544301732 -125.544301732 Force two-norm initial, final = 1.09131 3.40703e-12 Force max component initial, final = 1.05093 2.99189e-12 Final line search alpha, max atom move = 1 2.99189e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4744 | 3.4744 | 3.4744 | 0.0 | 79.13 Neigh | 0.26463 | 0.26463 | 0.26463 | 0.0 | 6.03 Comm | 0.14696 | 0.14696 | 0.14696 | 0.0 | 3.35 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.04 Other | | 0.5027 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 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 : 507581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507581 -125.50165 -125.50165 87.701149 19.517734 -13.86798 257.45369 -125.50165 0 507600 -125.50352 -125.50352 0.7148575 -1.4484051 -15.653374 19.246352 -125.50352 0 507700 -125.50382 -125.50382 -4.6679455 -5.4200296 -2.1660504 -6.4177566 -125.50382 0 507800 -125.50384 -125.50384 0.094464716 -1.0654948 0.60905362 0.73983534 -125.50384 0 507900 -125.50384 -125.50384 0.21679277 0.075557599 0.35754764 0.21727307 -125.50384 0 508000 -125.50384 -125.50384 -0.01174237 0.26524786 -0.022650266 -0.2778247 -125.50384 0 508100 -125.50384 -125.50384 0.0010665743 0.00079837383 0.0010904637 0.0013108854 -125.50384 0 508200 -125.50384 -125.50384 0.00025955408 0.00017728186 0.00028612701 0.00031525336 -125.50384 0 508300 -125.50384 -125.50384 4.4001909e-08 -2.0069621e-07 3.5194542e-07 -1.9243486e-08 -125.50384 0 508400 -125.50384 -125.50384 -4.5660129e-09 -7.6586157e-09 -2.6587635e-09 -3.3806594e-09 -125.50384 0 508500 -125.50384 -125.50384 -1.4511939e-09 -2.5892514e-09 2.4611751e-09 -4.2255053e-09 -125.50384 0 508561 -125.50384 -125.50384 2.8838178e-09 3.6963628e-09 2.5721036e-09 2.382987e-09 -125.50384 0 Loop time of 2.91446 on 1 procs for 980 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 = -125.501653171 -125.503837398 -125.503837398 Force two-norm initial, final = 0.653755 1.35919e-11 Force max component initial, final = 0.635438 9.12543e-12 Final line search alpha, max atom move = 1 9.12543e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3541 | 2.3541 | 2.3541 | 0.0 | 80.77 Neigh | 0.25412 | 0.25412 | 0.25412 | 0.0 | 8.72 Comm | 0.086045 | 0.086045 | 0.086045 | 0.0 | 2.95 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.04 Other | | 0.2188 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 508561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508561 -125.42871 -125.42871 151.38823 -47.434226 41.957094 459.64183 -125.42871 0 508600 -125.4349 -125.4349 -0.10500799 -3.7011856 4.2879429 -0.90178122 -125.4349 0 508700 -125.4353 -125.4353 0.88877953 0.62005343 1.3714442 0.67484099 -125.4353 0 508800 -125.43531 -125.43531 -0.21469578 -0.18895035 -0.35623643 -0.098900576 -125.43531 0 508900 -125.43531 -125.43531 0.00011708333 -0.028048074 -0.032928916 0.06132824 -125.43531 0 509000 -125.43531 -125.43531 0.1055913 0.12125796 -0.039754308 0.23527024 -125.43531 0 509100 -125.43531 -125.43531 0.11830054 0.27733052 0.13813852 -0.060567427 -125.43531 0 509200 -125.43531 -125.43531 0.085182697 0.15511153 -0.030085252 0.13052181 -125.43531 0 509300 -125.43531 -125.43531 -0.043507263 0.0084567035 -0.046960384 -0.092018107 -125.43531 0 509400 -125.43531 -125.43531 0.0012798043 0.0027072886 -0.0050571436 0.0061892679 -125.43531 0 509500 -125.43531 -125.43531 4.7418057e-07 1.530598e-06 1.6166099e-06 -1.7246663e-06 -125.43531 0 509600 -125.43531 -125.43531 2.8547802e-07 2.509712e-07 -1.0212688e-06 1.6267317e-06 -125.43531 0 509642 -125.43531 -125.43531 5.1200105e-08 7.0495085e-08 3.4987019e-08 4.8118211e-08 -125.43531 0 Loop time of 3.1296 on 1 procs for 1081 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.428705609 -125.435312471 -125.435312471 Force two-norm initial, final = 1.17294 2.37146e-10 Force max component initial, final = 1.13475 1.74129e-10 Final line search alpha, max atom move = 1 1.74129e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3768 | 2.3768 | 2.3768 | 0.0 | 75.95 Neigh | 0.31656 | 0.31656 | 0.31656 | 0.0 | 10.11 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 3.26 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.04 Other | | 0.3325 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509642 -125.36722 -125.36722 141.6669 -42.517289 37.861885 429.6561 -125.36722 0 509700 -125.37266 -125.37266 -4.7607451 -17.33158 1.288276 1.7610685 -125.37266 0 509800 -125.37287 -125.37287 0.35796249 -0.29490279 1.6086711 -0.23988081 -125.37287 0 509900 -125.37287 -125.37287 0.037325995 -0.10234518 0.69281272 -0.47848955 -125.37287 0 510000 -125.37287 -125.37287 -0.40336762 -0.30931131 -0.40192239 -0.49886916 -125.37287 0 510100 -125.37287 -125.37287 -0.012197528 0.021193739 -0.071711888 0.013925564 -125.37287 0 510200 -125.37287 -125.37287 0.014657934 0.01990301 0.1247052 -0.10063441 -125.37287 0 510300 -125.37287 -125.37287 0.0087728975 -0.0014882449 0.0086092001 0.019197737 -125.37287 0 510400 -125.37287 -125.37287 0.032476661 0.05281378 0.04543439 -0.00081818689 -125.37287 0 510500 -125.37287 -125.37287 -0.00053295965 0.0042897542 -0.0027938509 -0.0030947822 -125.37287 0 510600 -125.37287 -125.37287 -6.1551041e-05 -4.7541911e-05 -4.0295932e-05 -9.681528e-05 -125.37287 0 510700 -125.37287 -125.37287 -2.3715053e-05 -8.8880935e-06 -1.8116467e-05 -4.4140598e-05 -125.37287 0 510788 -125.37287 -125.37287 1.227456e-09 3.9716996e-09 -8.0470756e-10 5.1537595e-10 -125.37287 0 Loop time of 3.60368 on 1 procs for 1146 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.367219823 -125.372870126 -125.372870126 Force two-norm initial, final = 1.09517 1.13648e-11 Force max component initial, final = 1.06117 9.81415e-12 Final line search alpha, max atom move = 1 9.81415e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8757 | 2.8757 | 2.8757 | 0.0 | 79.80 Neigh | 0.18295 | 0.18295 | 0.18295 | 0.0 | 5.08 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 4.43 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.04 Other | | 0.3838 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 108 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 : 510788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510788 -125.31452 -125.31452 122.92114 -37.88361 32.639444 374.00758 -125.31452 0 510800 -125.31798 -125.31798 6.1738643 15.203056 -1.7315179 5.0500546 -125.31798 0 510900 -125.3188 -125.3188 7.4411627 6.5242764 14.940374 0.85883726 -125.3188 0 511000 -125.31882 -125.31882 0.018183391 -0.46479811 0.84655295 -0.32720467 -125.31882 0 511100 -125.31882 -125.31882 0.12509805 0.67612373 0.1708055 -0.47163507 -125.31882 0 511200 -125.31882 -125.31882 -0.0071571446 -0.0096003185 -0.005857122 -0.0060139932 -125.31882 0 511300 -125.31882 -125.31882 -0.00080620081 -0.0010832711 -0.00042041466 -0.00091491665 -125.31882 0 511400 -125.31882 -125.31882 -2.0110721e-05 -3.3254143e-05 -9.8229904e-06 -1.7255028e-05 -125.31882 0 511500 -125.31882 -125.31882 -2.1854967e-08 9.8939774e-07 -6.9595044e-07 -3.590122e-07 -125.31882 0 511600 -125.31882 -125.31882 -2.7046388e-08 -5.3570835e-08 -1.8615736e-08 -8.952594e-09 -125.31882 0 511697 -125.31882 -125.31882 2.2290379e-09 5.5240566e-09 4.54374e-09 -3.3806829e-09 -125.31882 0 Loop time of 2.9568 on 1 procs for 909 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.314515367 -125.318824007 -125.318824007 Force two-norm initial, final = 0.953521 1.97156e-11 Force max component initial, final = 0.924102 1.36547e-11 Final line search alpha, max atom move = 1 1.36547e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2913 | 2.2913 | 2.2913 | 0.0 | 77.49 Neigh | 0.20362 | 0.20362 | 0.20362 | 0.0 | 6.89 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 3.41 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.04 Other | | 0.3595 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511697 -125.27132 -125.27132 100.06079 -34.76759 25.75279 309.19716 -125.27132 0 511700 -125.27156 -125.27156 76.013467 43.117704 29.265668 155.65703 -125.27156 0 511800 -125.27426 -125.27426 9.7753995 13.828303 5.5086103 9.9892846 -125.27426 0 511900 -125.27428 -125.27428 -0.39216604 -0.091696225 -0.6794237 -0.40537819 -125.27428 0 512000 -125.27428 -125.27428 -0.25040702 -0.56700305 0.41200829 -0.59622632 -125.27428 0 512100 -125.27428 -125.27428 -0.087324433 0.053305633 -0.049187864 -0.26609107 -125.27428 0 512200 -125.27428 -125.27428 0.025812129 0.14639022 0.043342691 -0.11229653 -125.27428 0 512300 -125.27428 -125.27428 0.010109049 -0.015268576 0.09954595 -0.053950227 -125.27428 0 512400 -125.27428 -125.27428 0.0068648403 0.0099082354 -0.0072133876 0.017899673 -125.27428 0 512500 -125.27428 -125.27428 0.00052712716 0.00057045628 0.00067776672 0.00033315849 -125.27428 0 512600 -125.27428 -125.27428 3.7415742e-06 1.4132374e-05 -2.0537846e-05 1.7630195e-05 -125.27428 0 512700 -125.27428 -125.27428 -2.5472025e-07 -4.7701392e-07 -1.2930583e-07 -1.5784098e-07 -125.27428 0 512784 -125.27428 -125.27428 4.0035389e-10 1.2076222e-09 -1.1606028e-09 1.1540423e-09 -125.27428 0 Loop time of 3.49433 on 1 procs for 1087 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.27131587 -125.274283356 -125.274283356 Force two-norm initial, final = 0.788915 1.2734e-11 Force max component initial, final = 0.764244 3.21038e-12 Final line search alpha, max atom move = 1 3.21038e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8097 | 2.8097 | 2.8097 | 0.0 | 80.41 Neigh | 0.15174 | 0.15174 | 0.15174 | 0.0 | 4.34 Comm | 0.18123 | 0.18123 | 0.18123 | 0.0 | 5.19 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.04 Other | | 0.35 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 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 : 512784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512784 -125.23782 -125.23782 79.502817 -27.138651 20.619466 245.02763 -125.23782 0 512800 -125.23932 -125.23932 -26.153171 33.641014 -76.927615 -35.172911 -125.23932 0 512900 -125.23964 -125.23964 -0.82110895 -0.65116504 -0.82565494 -0.98650687 -125.23964 0 513000 -125.23966 -125.23966 0.41231908 0.33927903 0.68594505 0.21173315 -125.23966 0 513100 -125.23966 -125.23966 0.023447547 0.1894347 0.10286858 -0.22196064 -125.23966 0 513200 -125.23966 -125.23966 -2.9081486e-05 -2.8042257e-05 -3.2912523e-05 -2.6289678e-05 -125.23966 0 513300 -125.23966 -125.23966 5.1644214e-09 5.8971007e-09 7.1865684e-09 2.4095952e-09 -125.23966 0 513374 -125.23966 -125.23966 1.8453213e-09 -7.0510311e-09 -2.3315738e-09 1.4918569e-08 -125.23966 0 Loop time of 1.89618 on 1 procs for 590 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.237820056 -125.239656665 -125.239656665 Force two-norm initial, final = 0.624681 4.14359e-11 Force max component initial, final = 0.605821 3.68853e-11 Final line search alpha, max atom move = 1 3.68853e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 77.66 Neigh | 0.1095 | 0.1095 | 0.1095 | 0.0 | 5.77 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 5.48 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.04 Other | | 0.2093 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48565 ave 48565 max 48565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48565 Ave neighs/atom = 418.664 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 : 513374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513374 -125.21399 -125.21399 53.97286 -22.590898 13.787995 170.72148 -125.21399 0 513400 -125.21482 -125.21482 3.141727 2.6458814 29.516581 -22.737281 -125.21482 0 513500 -125.21492 -125.21492 -3.0324208 -3.8169597 -3.7705493 -1.5097532 -125.21492 0 513600 -125.21492 -125.21492 -0.0039632912 -0.021235753 -0.024088336 0.033434216 -125.21492 0 513700 -125.21492 -125.21492 0.0053123521 0.0060005636 -0.0087811962 0.018717689 -125.21492 0 513800 -125.21492 -125.21492 -0.0001522795 0.00039374096 -0.00061594343 -0.00023463601 -125.21492 0 513900 -125.21492 -125.21492 -8.9902293e-05 -5.4801837e-05 -8.8248009e-05 -0.00012665703 -125.21492 0 514000 -125.21492 -125.21492 -1.4721828e-06 -1.2858715e-06 -1.3489252e-06 -1.7817517e-06 -125.21492 0 514100 -125.21492 -125.21492 1.4840897e-08 3.8429547e-08 -1.6522294e-09 7.7453735e-09 -125.21492 0 514123 -125.21492 -125.21492 -4.1096415e-10 1.3474451e-09 -1.1084599e-09 -1.4718776e-09 -125.21492 0 Loop time of 2.3135 on 1 procs for 749 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.21399222 -125.214921662 -125.214921662 Force two-norm initial, final = 0.436531 7.54248e-12 Force max component initial, final = 0.422206 3.64004e-12 Final line search alpha, max atom move = 1 3.64004e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9251 | 1.9251 | 1.9251 | 0.0 | 83.21 Neigh | 0.14031 | 0.14031 | 0.14031 | 0.0 | 6.06 Comm | 0.059996 | 0.059996 | 0.059996 | 0.0 | 2.59 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.1869 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 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 : 514123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514123 -125.19972 -125.19972 34.599729 -9.5248911 9.0150177 104.30906 -125.19972 0 514200 -125.20006 -125.20006 0.34336948 0.63951185 -0.093749792 0.48434638 -125.20006 0 514300 -125.20007 -125.20007 0.5937942 0.083825222 0.45675632 1.2408011 -125.20007 0 514400 -125.20007 -125.20007 0.091508852 0.23931933 -0.14614859 0.18135581 -125.20007 0 514500 -125.20007 -125.20007 0.0052673343 0.026298681 0.006164628 -0.016661306 -125.20007 0 514600 -125.20007 -125.20007 0.00064414545 0.0012726451 -0.00054650161 0.0012062929 -125.20007 0 514683 -125.20007 -125.20007 -0.0013329353 -0.002465624 0.00014052422 -0.001673706 -125.20007 0 Loop time of 1.7735 on 1 procs for 560 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 = -125.19972394 -125.200068234 -125.200068234 Force two-norm initial, final = 0.265517 7.50847e-06 Force max component initial, final = 0.258009 6.09945e-06 Final line search alpha, max atom move = 1 6.09945e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 78.62 Neigh | 0.12539 | 0.12539 | 0.12539 | 0.0 | 7.07 Comm | 0.064742 | 0.064742 | 0.064742 | 0.0 | 3.65 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.1882 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 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 : 514683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514683 -125.1949 -125.1949 11.705645 -4.281477 3.7561022 35.642309 -125.1949 0 514700 -125.19493 -125.19493 -0.52087925 -0.72451764 -0.5481933 -0.28992681 -125.19493 0 514800 -125.19494 -125.19494 -0.71777689 -1.1341981 -0.66571943 -0.35341312 -125.19494 0 514900 -125.19494 -125.19494 -0.2256876 -0.27157897 -0.14284411 -0.26263973 -125.19494 0 515000 -125.19494 -125.19494 0.053871727 -0.029432514 0.062725316 0.12832238 -125.19494 0 515100 -125.19494 -125.19494 -0.030702695 -0.023528873 0.052645839 -0.12122505 -125.19494 0 515200 -125.19494 -125.19494 -0.0063051374 -0.045288308 -0.022574801 0.048947697 -125.19494 0 515300 -125.19494 -125.19494 0.034908872 0.042984714 0.030567086 0.031174815 -125.19494 0 515400 -125.19494 -125.19494 -1.0800369e-05 -0.0018187662 0.0015629409 0.00022342415 -125.19494 0 515500 -125.19494 -125.19494 7.6331119e-07 1.642999e-05 -9.4953143e-06 -4.6447417e-06 -125.19494 0 515600 -125.19494 -125.19494 -2.5990408e-07 -3.2701693e-07 -6.2265388e-08 -3.9042991e-07 -125.19494 0 515635 -125.19494 -125.19494 -2.3855018e-08 -3.3980348e-08 -9.8774321e-09 -2.7707272e-08 -125.19494 0 Loop time of 2.86935 on 1 procs for 952 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.194897349 -125.194938536 -125.194938536 Force two-norm initial, final = 0.0911567 1.16522e-10 Force max component initial, final = 0.0881711 8.40634e-11 Final line search alpha, max atom move = 1 8.40634e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3761 | 2.3761 | 2.3761 | 0.0 | 82.81 Neigh | 0.067767 | 0.067767 | 0.067767 | 0.0 | 2.36 Comm | 0.1237 | 0.1237 | 0.1237 | 0.0 | 4.31 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.04 Other | | 0.3003 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 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 : 515635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515635 -125.19952 -125.19952 -10.6565 3.1599513 -2.8338328 -32.295619 -125.19952 0 515700 -125.19956 -125.19956 -0.82552859 -1.1290482 -1.3256903 -0.021847233 -125.19956 0 515800 -125.19956 -125.19956 -0.19758916 -0.53136171 -0.1853743 0.12396853 -125.19956 0 515900 -125.19956 -125.19956 0.04552565 0.14029892 -0.31569517 0.3119732 -125.19956 0 516000 -125.19956 -125.19956 0.052418667 -0.32300607 -0.25268066 0.73294273 -125.19956 0 516100 -125.19956 -125.19956 -0.0018436916 -0.0019229744 0.0028108339 -0.0064189343 -125.19956 0 516117 -125.19956 -125.19956 0.0039627143 0.003189808 0.0034070902 0.0052912449 -125.19956 0 Loop time of 1.48889 on 1 procs for 482 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.199523715 -125.199555924 -125.199555924 Force two-norm initial, final = 0.0821297 1.75054e-05 Force max component initial, final = 0.0798952 1.30899e-05 Final line search alpha, max atom move = 1 1.30899e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 83.85 Neigh | 0.059192 | 0.059192 | 0.059192 | 0.0 | 3.98 Comm | 0.059088 | 0.059088 | 0.059088 | 0.0 | 3.97 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.04 Other | | 0.1214 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 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 : 516117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516117 -125.2136 -125.2136 -29.564995 12.77594 -7.5719213 -93.899002 -125.2136 0 516200 -125.21389 -125.21389 -0.54657807 -1.2845478 1.1399982 -1.4951846 -125.21389 0 516300 -125.2139 -125.2139 0.19172108 0.23345976 -0.019834201 0.36153769 -125.2139 0 516400 -125.2139 -125.2139 0.052622735 -0.079550273 -0.040568435 0.27798691 -125.2139 0 516500 -125.2139 -125.2139 0.039970838 0.12669349 -0.012013947 0.005232971 -125.2139 0 516600 -125.2139 -125.2139 -0.0002726268 -0.002343403 0.00033111027 0.0011944124 -125.2139 0 516700 -125.2139 -125.2139 -7.0325599e-06 -6.9124544e-06 -5.8806112e-06 -8.3046141e-06 -125.2139 0 516800 -125.2139 -125.2139 1.112921e-06 2.8233546e-06 1.7910219e-06 -1.2756136e-06 -125.2139 0 516900 -125.2139 -125.2139 -1.3053695e-08 -1.7766978e-08 -4.73687e-08 2.5974592e-08 -125.2139 0 516995 -125.2139 -125.2139 1.3808011e-09 2.6372397e-09 1.6971699e-09 -1.9200618e-10 -125.2139 0 Loop time of 2.76851 on 1 procs for 878 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.213600738 -125.213901459 -125.213901459 Force two-norm initial, final = 0.240207 8.65034e-12 Force max component initial, final = 0.232286 6.52322e-12 Final line search alpha, max atom move = 1 6.52322e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1714 | 2.1714 | 2.1714 | 0.0 | 78.43 Neigh | 0.16654 | 0.16654 | 0.16654 | 0.0 | 6.02 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 4.37 Output | 0.0079222 | 0.0079222 | 0.0079222 | 0.0 | 0.29 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.04 Other | | 0.3005 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48626 ave 48626 max 48626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48626 Ave neighs/atom = 419.19 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 : 516995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516995 -125.2372 -125.2372 -51.228773 18.381786 -14.027338 -158.04077 -125.2372 0 517000 -125.23776 -125.23776 -8.5928422 24.718182 20.567556 -71.064264 -125.23776 0 517100 -125.23805 -125.23805 1.6303357 0.33841991 0.66596252 3.8866247 -125.23805 0 517200 -125.23806 -125.23806 0.4955424 0.56571883 0.26603001 0.65487834 -125.23806 0 517300 -125.23806 -125.23806 0.040417102 -0.36546121 0.27874234 0.20797017 -125.23806 0 517400 -125.23806 -125.23806 -0.033325324 -0.070703164 -0.071457339 0.042184533 -125.23806 0 517500 -125.23806 -125.23806 -0.0016043331 -0.0048947732 -0.0010898076 0.0011715814 -125.23806 0 517600 -125.23806 -125.23806 -0.005247032 0.0047261241 -0.010239257 -0.010227963 -125.23806 0 517700 -125.23806 -125.23806 -1.56122e-05 -3.7070411e-05 7.5141379e-06 -1.7280328e-05 -125.23806 0 517800 -125.23806 -125.23806 -4.6004578e-08 2.7005052e-06 -1.0425241e-06 -1.7959948e-06 -125.23806 0 517826 -125.23806 -125.23806 2.2244273e-09 1.925237e-08 1.5629939e-08 -2.8209027e-08 -125.23806 0 Loop time of 2.61304 on 1 procs for 831 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 = -125.237204563 -125.238056824 -125.238056824 Force two-norm initial, final = 0.403381 1.01336e-10 Force max component initial, final = 0.390919 6.97762e-11 Final line search alpha, max atom move = 1 6.97762e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0454 | 2.0454 | 2.0454 | 0.0 | 78.28 Neigh | 0.12544 | 0.12544 | 0.12544 | 0.0 | 4.80 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 5.35 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.014123 | 0.014123 | 0.014123 | 0.0 | 0.54 Other | | 0.288 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 517826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517826 -125.27044 -125.27044 -69.809803 23.953244 -17.641418 -215.74123 -125.27044 0 517900 -125.27206 -125.27206 -1.0772773 -2.1883269 2.8239467 -3.8674516 -125.27206 0 518000 -125.27209 -125.27209 -0.55099941 -1.0268272 -0.18724433 -0.43892668 -125.27209 0 518100 -125.27209 -125.27209 0.32463882 0.10879486 0.59208384 0.27303777 -125.27209 0 518200 -125.2721 -125.2721 -0.082811921 -0.12309789 -0.017015415 -0.10832246 -125.2721 0 518300 -125.2721 -125.2721 -0.052046231 -0.095488884 -0.052208282 -0.0084415268 -125.2721 0 518400 -125.2721 -125.2721 -0.019693544 -0.048463816 -0.023110267 0.01249345 -125.2721 0 518500 -125.2721 -125.2721 -0.0096278101 -0.0064182006 -0.010629663 -0.011835567 -125.2721 0 518600 -125.2721 -125.2721 -5.9308056e-05 -0.00026897084 0.00034320454 -0.00025215787 -125.2721 0 518700 -125.2721 -125.2721 -0.00013399277 -0.00024149474 0.00018765612 -0.00034813968 -125.2721 0 518800 -125.2721 -125.2721 -3.217777e-05 -9.7002223e-07 -0.00014504829 4.9485002e-05 -125.2721 0 518900 -125.2721 -125.2721 -2.5001981e-05 -2.022835e-05 -2.1520984e-05 -3.3256609e-05 -125.2721 0 518956 -125.2721 -125.2721 6.6794809e-09 6.1419957e-09 6.00164e-09 7.894807e-09 -125.2721 0 Loop time of 3.63592 on 1 procs for 1130 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.270444022 -125.272095227 -125.272095227 Force two-norm initial, final = 0.550277 3.451e-11 Force max component initial, final = 0.533551 1.95248e-11 Final line search alpha, max atom move = 1 1.95248e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9043 | 2.9043 | 2.9043 | 0.0 | 79.88 Neigh | 0.26566 | 0.26566 | 0.26566 | 0.0 | 7.31 Comm | 0.12067 | 0.12067 | 0.12067 | 0.0 | 3.32 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.04 Other | | 0.3436 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 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 : 518956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518956 -125.3134 -125.3134 -89.221058 27.515293 -22.817644 -272.36082 -125.3134 0 519000 -125.31591 -125.31591 -48.663888 -50.187258 -45.732483 -50.071922 -125.31591 0 519100 -125.31607 -125.31607 0.28107247 0.10461529 0.2669132 0.47168892 -125.31607 0 519200 -125.31607 -125.31607 0.33099322 0.18618279 0.21953027 0.5872666 -125.31607 0 519300 -125.31607 -125.31607 0.13970362 0.07836518 0.087384125 0.25336157 -125.31607 0 519400 -125.31607 -125.31607 -0.023095983 -0.012153546 0.023304538 -0.08043894 -125.31607 0 519500 -125.31607 -125.31607 0.012958579 0.014605568 0.0025447362 0.021725433 -125.31607 0 519600 -125.31607 -125.31607 8.1512587e-05 -9.5209296e-05 0.00046342958 -0.00012368252 -125.31607 0 519700 -125.31607 -125.31607 -6.6158956e-07 -8.0574699e-07 -9.4165914e-07 -2.3736253e-07 -125.31607 0 519765 -125.31607 -125.31607 -6.6926634e-10 -2.3229871e-09 -9.8537757e-10 1.3005656e-09 -125.31607 0 Loop time of 2.67152 on 1 procs for 809 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.313395258 -125.316067566 -125.316067566 Force two-norm initial, final = 0.694077 1.34993e-11 Force max component initial, final = 0.673413 5.74162e-12 Final line search alpha, max atom move = 1 5.74162e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1976 | 2.1976 | 2.1976 | 0.0 | 82.26 Neigh | 0.15832 | 0.15832 | 0.15832 | 0.0 | 5.93 Comm | 0.094411 | 0.094411 | 0.094411 | 0.0 | 3.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.2199 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 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 : 519765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519765 -125.36576 -125.36576 -105.44254 33.217998 -27.288432 -322.25718 -125.36576 0 519800 -125.36927 -125.36927 9.3833964 0.3328016 30.514069 -2.696682 -125.36927 0 519900 -125.36958 -125.36958 1.9098475 2.5249809 0.65607461 2.548487 -125.36958 0 520000 -125.36959 -125.36959 0.0042994892 -0.57475524 0.11717576 0.47047795 -125.36959 0 520100 -125.36959 -125.36959 -0.12016297 -0.23319728 -0.049194021 -0.078097603 -125.36959 0 520200 -125.36959 -125.36959 -0.053867042 -0.19020455 0.061931575 -0.033328152 -125.36959 0 520300 -125.36959 -125.36959 -0.06351587 0.005748522 -0.065915221 -0.13038091 -125.36959 0 520400 -125.36959 -125.36959 -0.0076125001 -0.010654842 -0.031392687 0.019210029 -125.36959 0 520500 -125.36959 -125.36959 -0.010507113 -0.010070662 -0.01164949 -0.0098011867 -125.36959 0 520600 -125.36959 -125.36959 0.00019867531 0.00017960949 0.00019852242 0.000217894 -125.36959 0 520700 -125.36959 -125.36959 -4.2952217e-05 -4.8851179e-05 -3.1384176e-05 -4.8621296e-05 -125.36959 0 520800 -125.36959 -125.36959 2.0391151e-06 -1.3973277e-06 4.4050814e-06 3.1095916e-06 -125.36959 0 520900 -125.36959 -125.36959 4.0818691e-09 -2.3606054e-08 1.7043923e-08 1.8807739e-08 -125.36959 0 521000 -125.36959 -125.36959 7.4720159e-10 1.0049613e-09 9.150256e-10 3.2161789e-10 -125.36959 0 521069 -125.36959 -125.36959 -1.8027009e-09 -2.742654e-09 2.1419305e-09 -4.8073792e-09 -125.36959 0 Loop time of 4.14757 on 1 procs for 1304 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.365755339 -125.369587721 -125.369587721 Force two-norm initial, final = 0.821537 1.47521e-11 Force max component initial, final = 0.796541 1.18829e-11 Final line search alpha, max atom move = 1 1.18829e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3886 | 3.3886 | 3.3886 | 0.0 | 81.70 Neigh | 0.18616 | 0.18616 | 0.18616 | 0.0 | 4.49 Comm | 0.15416 | 0.15416 | 0.15416 | 0.0 | 3.72 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.013882 | 0.013882 | 0.013882 | 0.0 | 0.33 Other | | 0.4044 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 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 : 521069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521069 -125.42659 -125.42659 -118.53934 36.27077 -30.093289 -361.7955 -125.42659 0 521100 -125.43111 -125.43111 -53.288646 -75.387186 -9.5059033 -74.972849 -125.43111 0 521200 -125.43155 -125.43155 0.44384281 0.57703393 0.3605354 0.39395911 -125.43155 0 521300 -125.43156 -125.43156 -0.22534488 -0.34141328 -0.18339925 -0.15122212 -125.43156 0 521400 -125.43156 -125.43156 -0.29643119 -0.44456818 -0.12961487 -0.31511052 -125.43156 0 521500 -125.43156 -125.43156 0.18201781 0.19770319 0.26817092 0.080179322 -125.43156 0 521600 -125.43156 -125.43156 -0.016848652 0.0019528691 -0.02118488 -0.031313944 -125.43156 0 521700 -125.43156 -125.43156 -0.0013112122 0.0019099132 -0.0019673344 -0.0038762154 -125.43156 0 521800 -125.43156 -125.43156 4.4833033e-05 -0.00044517929 -0.00052417927 0.0011038577 -125.43156 0 521900 -125.43156 -125.43156 1.0685145e-05 3.0098034e-06 3.4750837e-06 2.5570549e-05 -125.43156 0 521930 -125.43156 -125.43156 1.2611124e-06 -5.555498e-06 7.8653315e-06 1.4735037e-06 -125.43156 0 Loop time of 2.86012 on 1 procs for 861 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.426589887 -125.431563958 -125.431563958 Force two-norm initial, final = 0.922207 2.43962e-08 Force max component initial, final = 0.893951 1.94275e-08 Final line search alpha, max atom move = 1 1.94275e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2238 | 2.2238 | 2.2238 | 0.0 | 77.75 Neigh | 0.26132 | 0.26132 | 0.26132 | 0.0 | 9.14 Comm | 0.095361 | 0.095361 | 0.095361 | 0.0 | 3.33 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.04 Other | | 0.2782 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 129 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521930 -125.49388 -125.49388 -129.01015 36.592348 -31.9437 -391.67909 -125.49388 0 522000 -125.49963 -125.49963 -2.5619084 -0.71701364 -5.2247723 -1.7439392 -125.49963 0 522100 -125.49973 -125.49973 0.275157 3.4077553 -1.6411067 -0.94117761 -125.49973 0 522200 -125.49974 -125.49974 -0.64582629 -1.4026261 1.6587678 -2.1936206 -125.49974 0 522300 -125.49975 -125.49975 -0.004916441 -0.013740794 0.017002175 -0.018010704 -125.49975 0 522400 -125.49975 -125.49975 0.0147484 0.044414867 0.020882211 -0.021051878 -125.49975 0 522500 -125.49975 -125.49975 0.10219663 0.049221167 0.094060866 0.16330786 -125.49975 0 522600 -125.49975 -125.49975 0.00041141662 -0.0096786854 -0.002976413 0.013889348 -125.49975 0 522700 -125.49975 -125.49975 0.002801688 -0.011399595 0.012433173 0.0073714863 -125.49975 0 522800 -125.49975 -125.49975 0.002924801 -0.00065904546 0.0036001186 0.0058333297 -125.49975 0 522900 -125.49975 -125.49975 7.8866582e-06 -1.3625207e-05 -9.7925852e-06 4.7077767e-05 -125.49975 0 523000 -125.49975 -125.49975 1.484601e-08 2.3150037e-06 2.3858028e-06 -4.6562685e-06 -125.49975 0 523100 -125.49975 -125.49975 -4.1513877e-10 -5.6186795e-10 -3.6226402e-10 -3.2128434e-10 -125.49975 0 523107 -125.49975 -125.49975 -5.896592e-10 -9.8445799e-10 -6.0426403e-10 -1.8025559e-10 -125.49975 0 Loop time of 3.90022 on 1 procs for 1177 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 = -125.493879557 -125.499745536 -125.499745536 Force two-norm initial, final = 0.997304 3.92609e-12 Force max component initial, final = 0.967404 2.4302e-12 Final line search alpha, max atom move = 1 2.4302e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0419 | 3.0419 | 3.0419 | 0.0 | 77.99 Neigh | 0.28854 | 0.28854 | 0.28854 | 0.0 | 7.40 Comm | 0.14246 | 0.14246 | 0.14246 | 0.0 | 3.65 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.04 Other | | 0.4255 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523107 -125.56363 -125.56363 -133.53854 32.622622 -39.319519 -393.91872 -125.56363 0 523200 -125.56961 -125.56961 12.097139 5.3718084 18.759961 12.159646 -125.56961 0 523300 -125.56966 -125.56966 1.7149273 2.8348567 3.6162346 -1.3063094 -125.56966 0 523400 -125.56966 -125.56966 -0.26045252 -0.99797514 -1.5465824 1.7632 -125.56966 0 523500 -125.56966 -125.56966 0.0078950294 0.51030766 -0.32281057 -0.16381201 -125.56966 0 523600 -125.56966 -125.56966 -0.00220404 0.0056410328 -0.0069588735 -0.0052942794 -125.56966 0 523700 -125.56966 -125.56966 -0.0010219176 -0.0012792058 -0.0016905589 -9.5988073e-05 -125.56966 0 523800 -125.56966 -125.56966 6.016456e-05 5.6255017e-05 3.2949368e-05 9.1289293e-05 -125.56966 0 523900 -125.56966 -125.56966 -2.0078752e-08 2.1520075e-06 -1.249504e-06 -9.627397e-07 -125.56966 0 524000 -125.56966 -125.56966 -9.4035144e-11 -4.1547117e-10 -6.828293e-10 8.1619503e-10 -125.56966 0 524064 -125.56966 -125.56966 3.474737e-09 3.6928806e-09 3.5565581e-09 3.1747723e-09 -125.56966 0 Loop time of 3.23897 on 1 procs for 957 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 = -125.563629202 -125.569664128 -125.569664128 Force two-norm initial, final = 1.0038 1.76135e-11 Force max component initial, final = 0.972523 9.11208e-12 Final line search alpha, max atom move = 1 9.11208e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5043 | 2.5043 | 2.5043 | 0.0 | 77.32 Neigh | 0.31969 | 0.31969 | 0.31969 | 0.0 | 9.87 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 4.18 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.04 Other | | 0.278 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48775 ave 48775 max 48775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48775 Ave neighs/atom = 420.474 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524064 -125.62881 -125.62881 -119.13255 30.949064 -34.430084 -353.91663 -125.62881 0 524100 -125.63338 -125.63338 -4.3863731 -20.552855 19.394793 -12.001058 -125.63338 0 524200 -125.63378 -125.63378 -1.4405253 -1.1377257 -3.1630797 -0.020770503 -125.63378 0 524300 -125.63381 -125.63381 -0.81858644 -0.97831933 -1.0369419 -0.44049805 -125.63381 0 524400 -125.63381 -125.63381 -0.14461339 -0.041923503 -0.22201057 -0.16990609 -125.63381 0 524500 -125.63381 -125.63381 7.9983923e-05 -0.090229667 0.085682522 0.0047870963 -125.63381 0 524600 -125.63381 -125.63381 0.03155169 0.026956334 0.021371733 0.046327003 -125.63381 0 524700 -125.63381 -125.63381 -0.017361266 -0.0038252611 -0.027306486 -0.020952052 -125.63381 0 524800 -125.63381 -125.63381 0.0011688812 0.0047990021 -0.0014096342 0.00011727575 -125.63381 0 524824 -125.63381 -125.63381 0.00015527631 0.00046326064 0.00039568605 -0.00039311775 -125.63381 0 Loop time of 2.6187 on 1 procs for 760 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.628813573 -125.633814664 -125.633814664 Force two-norm initial, final = 0.902508 3.48832e-06 Force max component initial, final = 0.873396 1.14264e-06 Final line search alpha, max atom move = 1 1.14264e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 75.53 Neigh | 0.26085 | 0.26085 | 0.26085 | 0.0 | 9.96 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 3.97 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.04 Other | | 0.275 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524824 -125.67919 -125.67919 -90.182613 22.94828 -27.169163 -266.32696 -125.67919 0 524900 -125.68194 -125.68194 -0.098784591 5.2917908 -0.44103664 -5.1471079 -125.68194 0 525000 -125.68199 -125.68199 5.6521932 7.2737897 8.8689174 0.81387237 -125.68199 0 525100 -125.682 -125.682 0.14342223 0.33110713 -0.23240598 0.33156554 -125.682 0 525200 -125.682 -125.682 0.033248056 0.0059480971 0.059376854 0.034419216 -125.682 0 525272 -125.682 -125.682 0.00099969969 0.0030016934 0.003067693 -0.0030702873 -125.682 0 Loop time of 1.51275 on 1 procs for 448 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 = -125.679187295 -125.681997164 -125.681997164 Force two-norm initial, final = 0.679531 2.80556e-05 Force max component initial, final = 0.656998 7.57454e-06 Final line search alpha, max atom move = 1 7.57454e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 72.25 Neigh | 0.23397 | 0.23397 | 0.23397 | 0.0 | 15.47 Comm | 0.059308 | 0.059308 | 0.059308 | 0.0 | 3.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.04 Other | | 0.1258 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48856 ave 48856 max 48856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48856 Ave neighs/atom = 421.172 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525272 -125.70293 -125.70293 -41.702397 12.008477 -14.598439 -122.51723 -125.70293 0 525300 -125.70345 -125.70345 -1.9006676 0.71742002 -5.885404 -0.53401878 -125.70345 0 525400 -125.7035 -125.7035 0.77231139 0.63916194 1.5652319 0.11254038 -125.7035 0 525500 -125.70351 -125.70351 0.41041984 0.38004646 -0.27801346 1.1292265 -125.70351 0 525600 -125.70351 -125.70351 -0.0021356894 -0.026538445 -0.0034238874 0.023555264 -125.70351 0 525700 -125.70351 -125.70351 0.0047209427 0.0049949309 0.0023708817 0.0067970155 -125.70351 0 525800 -125.70351 -125.70351 -6.8438724e-08 -1.8859832e-06 2.198328e-06 -5.1766094e-07 -125.70351 0 525900 -125.70351 -125.70351 -7.3639026e-08 -8.4391954e-08 -1.1807741e-07 -1.8447715e-08 -125.70351 0 525960 -125.70351 -125.70351 -1.9249575e-09 -4.2227791e-09 -1.3143033e-09 -2.3778994e-10 -125.70351 0 Loop time of 2.24564 on 1 procs for 688 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.702931776 -125.703507874 -125.703507874 Force two-norm initial, final = 0.313445 1.37776e-11 Force max component initial, final = 0.302156 1.04125e-11 Final line search alpha, max atom move = 1 1.04125e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7461 | 1.7461 | 1.7461 | 0.0 | 77.75 Neigh | 0.17273 | 0.17273 | 0.17273 | 0.0 | 7.69 Comm | 0.083688 | 0.083688 | 0.083688 | 0.0 | 3.73 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.2421 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 525960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525960 -125.69237 -125.69237 22.849671 1.1650161 3.0346539 64.349342 -125.69237 0 526000 -125.69251 -125.69251 0.38258262 -2.8697885 5.2029804 -1.1854441 -125.69251 0 526100 -125.69252 -125.69252 0.16245811 -0.0095921103 0.25969944 0.23726701 -125.69252 0 526200 -125.69252 -125.69252 -0.0093294363 -0.0088968812 -0.027382302 0.0082908738 -125.69252 0 526300 -125.69252 -125.69252 -0.0084774926 0.0032256333 -0.023895765 -0.0047623461 -125.69252 0 526400 -125.69252 -125.69252 1.465128e-06 1.2739215e-06 1.5095103e-06 1.6119522e-06 -125.69252 0 526500 -125.69252 -125.69252 8.8524274e-09 -3.7848706e-08 4.9787551e-08 1.4618437e-08 -125.69252 0 526600 -125.69252 -125.69252 -1.1961666e-10 -4.9068217e-10 -2.1059418e-10 3.4242638e-10 -125.69252 0 526608 -125.69252 -125.69252 -2.9086345e-10 -4.4138181e-10 -2.8591367e-10 -1.4529487e-10 -125.69252 0 Loop time of 2.11779 on 1 procs for 648 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.692373765 -125.692522962 -125.692522962 Force two-norm initial, final = 0.162921 1.67359e-12 Force max component initial, final = 0.158682 1.08851e-12 Final line search alpha, max atom move = 1 1.08851e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7753 | 1.7753 | 1.7753 | 0.0 | 83.83 Neigh | 0.087986 | 0.087986 | 0.087986 | 0.0 | 4.15 Comm | 0.080088 | 0.080088 | 0.080088 | 0.0 | 3.78 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.1734 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 526608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526608 -125.64961 -125.64961 83.895192 -15.286665 19.616483 247.35576 -125.64961 0 526700 -125.65172 -125.65172 9.3494823 7.0904082 0.41799409 20.540045 -125.65172 0 526800 -125.65175 -125.65175 -0.42440887 -0.31585896 -0.65467306 -0.3026946 -125.65175 0 526900 -125.65175 -125.65175 -0.14743082 -0.018120812 0.024181653 -0.44835329 -125.65175 0 527000 -125.65175 -125.65175 0.19370567 0.33595654 0.10943553 0.13572493 -125.65175 0 527100 -125.65175 -125.65175 0.028035826 0.03057128 0.03649275 0.017043448 -125.65175 0 527200 -125.65175 -125.65175 0.015473822 0.060365848 -0.0047592015 -0.0091851816 -125.65175 0 527300 -125.65175 -125.65175 0.0035589487 -0.00098114521 -0.00014762758 0.011805619 -125.65175 0 527400 -125.65175 -125.65175 -3.029219e-06 9.0465667e-06 1.1526623e-05 -2.9660847e-05 -125.65175 0 527500 -125.65175 -125.65175 -1.5389656e-06 6.0194632e-06 1.153742e-05 -2.217378e-05 -125.65175 0 527600 -125.65175 -125.65175 4.3061771e-09 -1.8762535e-10 -1.5623429e-09 1.4668499e-08 -125.65175 0 527676 -125.65175 -125.65175 3.1871841e-11 2.2474572e-09 -7.1729795e-10 -1.4345437e-09 -125.65175 0 Loop time of 3.27445 on 1 procs for 1068 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.649605 -125.651748505 -125.651748505 Force two-norm initial, final = 0.62893 6.96764e-12 Force max component initial, final = 0.610004 5.54424e-12 Final line search alpha, max atom move = 1 5.54424e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6393 | 2.6393 | 2.6393 | 0.0 | 80.60 Neigh | 0.21057 | 0.21057 | 0.21057 | 0.0 | 6.43 Comm | 0.099902 | 0.099902 | 0.099902 | 0.0 | 3.05 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.04 Other | | 0.3231 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 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 : 527676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527676 -125.5857 -125.5857 131.82978 -27.814061 32.775877 390.52753 -125.5857 0 527700 -125.5901 -125.5901 -16.468843 -26.906324 -5.539233 -16.960972 -125.5901 0 527800 -125.59067 -125.59067 2.6964022 -9.4111549 22.151915 -4.6515533 -125.59067 0 527900 -125.59068 -125.59068 0.044071502 0.21935496 0.054315357 -0.14145581 -125.59068 0 528000 -125.59068 -125.59068 -0.15827313 -0.19692528 -0.10575862 -0.17213548 -125.59068 0 528100 -125.59068 -125.59068 0.0030338562 -0.060051848 0.043079004 0.026074412 -125.59068 0 528200 -125.59068 -125.59068 -0.00025722947 0.0013084461 -0.0029384135 0.00085827904 -125.59068 0 528292 -125.59068 -125.59068 0.00010974535 0.00021323945 0.00017817463 -6.2178032e-05 -125.59068 0 Loop time of 2.06868 on 1 procs for 616 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.585702194 -125.590684028 -125.590684028 Force two-norm initial, final = 0.993274 7.47004e-07 Force max component initial, final = 0.963293 5.26242e-07 Final line search alpha, max atom move = 1 5.26242e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5354 | 1.5354 | 1.5354 | 0.0 | 74.22 Neigh | 0.23756 | 0.23756 | 0.23756 | 0.0 | 11.48 Comm | 0.06731 | 0.06731 | 0.06731 | 0.0 | 3.25 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.04 Other | | 0.2274 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 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 : 528292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528292 -125.51342 -125.51342 156.46468 -33.472168 38.472479 464.39374 -125.51342 0 528300 -125.51803 -125.51803 -18.310818 21.115699 -17.885107 -58.163046 -125.51803 0 528400 -125.5202 -125.5202 1.4679554 4.5413396 1.6619872 -1.7994606 -125.5202 0 528500 -125.52025 -125.52025 -2.5141166 -2.9793239 -4.6649929 0.10196704 -125.52025 0 528600 -125.52025 -125.52025 0.58495067 0.49736396 0.67820241 0.57928563 -125.52025 0 528700 -125.52025 -125.52025 -0.078529523 -0.065260922 -0.063718901 -0.10660875 -125.52025 0 528800 -125.52025 -125.52025 -0.0067590631 -0.026367126 -0.036357386 0.042447323 -125.52025 0 528900 -125.52025 -125.52025 -0.0003245941 0.0042386583 -0.00060180907 -0.0046106315 -125.52025 0 529000 -125.52025 -125.52025 8.8052372e-06 -0.0035545037 0.0045786615 -0.0009977421 -125.52025 0 529100 -125.52025 -125.52025 7.0829179e-07 1.5159514e-06 3.0539797e-08 5.7838414e-07 -125.52025 0 529200 -125.52025 -125.52025 5.2470977e-08 9.58716e-08 4.0788363e-08 2.0752967e-08 -125.52025 0 529284 -125.52025 -125.52025 -1.0752635e-09 8.5016066e-10 -1.7880872e-09 -2.2878639e-09 -125.52025 0 Loop time of 3.20851 on 1 procs for 992 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.513421725 -125.520249959 -125.520249959 Force two-norm initial, final = 1.18107 8.92617e-12 Force max component initial, final = 1.14589 5.64492e-12 Final line search alpha, max atom move = 1 5.64492e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.324 | 2.324 | 2.324 | 0.0 | 72.43 Neigh | 0.3965 | 0.3965 | 0.3965 | 0.0 | 12.36 Comm | 0.14404 | 0.14404 | 0.14404 | 0.0 | 4.49 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.04 Other | | 0.3426 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529284 -125.44192 -125.44192 159.08821 -41.773155 40.232104 478.80568 -125.44192 0 529300 -125.44777 -125.44777 -46.388694 -15.623962 -160.05687 36.514755 -125.44777 0 529400 -125.44898 -125.44898 2.6990087 1.9128814 2.6315187 3.5526259 -125.44898 0 529500 -125.44904 -125.44904 -0.31867832 -0.5886537 -0.34777054 -0.019610716 -125.44904 0 529600 -125.44904 -125.44904 0.1347861 -0.48119402 0.48190721 0.40364512 -125.44904 0 529700 -125.44904 -125.44904 -0.045909603 -0.067312461 -0.032281409 -0.038134937 -125.44904 0 529800 -125.44904 -125.44904 0.0165537 -0.013915778 0.023991679 0.039585198 -125.44904 0 529900 -125.44904 -125.44904 -1.1877787e-05 -0.0007536524 0.00042132145 0.00029669759 -125.44904 0 530000 -125.44904 -125.44904 2.8756379e-06 8.3382488e-06 -2.382992e-06 2.6716568e-06 -125.44904 0 530100 -125.44904 -125.44904 1.5545418e-08 1.4748364e-08 1.372051e-08 1.8167381e-08 -125.44904 0 530200 -125.44904 -125.44904 1.6292941e-10 9.4424704e-10 3.9508032e-11 -4.9496683e-10 -125.44904 0 530300 -125.44904 -125.44904 5.7564187e-10 1.3075519e-09 1.0672424e-09 -6.478687e-10 -125.44904 0 530302 -125.44904 -125.44904 -1.1794147e-09 -1.1461653e-09 -9.1528363e-10 -1.476795e-09 -125.44904 0 Loop time of 3.30966 on 1 procs for 1018 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 = -125.441920392 -125.449042746 -125.449042746 Force two-norm initial, final = 1.21923 5.2706e-12 Force max component initial, final = 1.18194 3.64531e-12 Final line search alpha, max atom move = 1 3.64531e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5568 | 2.5568 | 2.5568 | 0.0 | 77.25 Neigh | 0.2599 | 0.2599 | 0.2599 | 0.0 | 7.85 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 4.06 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.04 Other | | 0.3569 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530302 -125.37632 -125.37632 151.52636 -40.68781 36.522889 458.74401 -125.37632 0 530400 -125.38256 -125.38256 -9.9684105 -15.867487 -25.218814 11.181069 -125.38256 0 530500 -125.38269 -125.38269 -0.47749248 -0.21211344 -0.69077814 -0.52958585 -125.38269 0 530600 -125.38269 -125.38269 0.1322874 -0.29452971 0.90205981 -0.21066791 -125.38269 0 530700 -125.3827 -125.3827 -0.24218173 -0.28072147 -0.24978208 -0.19604164 -125.3827 0 530800 -125.3827 -125.3827 0.027081844 0.053001735 0.0020578707 0.026185926 -125.3827 0 530900 -125.3827 -125.3827 0.0031704728 0.0021548611 0.0039886847 0.0033678726 -125.3827 0 531000 -125.3827 -125.3827 0.00075405273 0.00072726778 0.00096657685 0.00056831355 -125.3827 0 531062 -125.3827 -125.3827 6.7148551e-07 0.00048583794 -2.5657741e-05 -0.00045816574 -125.3827 0 Loop time of 2.56358 on 1 procs for 760 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 = -125.376317307 -125.382695277 -125.382695277 Force two-norm initial, final = 1.16725 1.65884e-06 Force max component initial, final = 1.13291 1.20045e-06 Final line search alpha, max atom move = 1 1.20045e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9034 | 1.9034 | 1.9034 | 0.0 | 74.25 Neigh | 0.32532 | 0.32532 | 0.32532 | 0.0 | 12.69 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 3.97 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.04 Other | | 0.232 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 Neighbor list builds = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531062 -125.31924 -125.31924 132.01776 -40.462362 31.976724 404.53893 -125.31924 0 531100 -125.32388 -125.32388 57.011521 118.29495 -10.489685 63.229301 -125.32388 0 531200 -125.32424 -125.32424 -16.833686 -16.357737 -6.1077492 -28.035571 -125.32424 0 531300 -125.32427 -125.32427 0.12915771 -0.13237127 0.52625464 -0.006410247 -125.32427 0 531400 -125.32427 -125.32427 0.086513592 -0.038706455 0.23494731 0.063299923 -125.32427 0 531500 -125.32427 -125.32427 -0.00048440132 0.005427173 -0.00062438725 -0.0062559897 -125.32427 0 531556 -125.32427 -125.32427 0.0041310793 -0.0024897222 0.0046864041 0.010196556 -125.32427 0 Loop time of 1.81547 on 1 procs for 494 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 = -125.319237669 -125.324266369 -125.324266369 Force two-norm initial, final = 1.0307 3.22084e-05 Force max component initial, final = 0.999477 2.51916e-05 Final line search alpha, max atom move = 1 2.51916e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 75.38 Neigh | 0.24053 | 0.24053 | 0.24053 | 0.0 | 13.25 Comm | 0.049365 | 0.049365 | 0.049365 | 0.0 | 2.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.04 Other | | 0.1563 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531556 -125.2715 -125.2715 112.19749 -34.062788 26.920753 343.73451 -125.2715 0 531600 -125.27489 -125.27489 14.314651 48.039391 22.66491 -27.760347 -125.27489 0 531700 -125.27512 -125.27512 11.897365 15.632112 8.4888357 11.571146 -125.27512 0 531800 -125.27513 -125.27513 0.073527177 0.30854238 -0.066066812 -0.021894038 -125.27513 0 531900 -125.27513 -125.27513 0.046993371 0.053394951 0.092217319 -0.0046321589 -125.27513 0 532000 -125.27513 -125.27513 -0.086812527 -0.059649428 -0.1680637 -0.032724449 -125.27513 0 532100 -125.27513 -125.27513 -0.011309259 -0.0052586685 -0.017324506 -0.011344603 -125.27513 0 532200 -125.27513 -125.27513 -0.0059233691 -0.004642121 -0.0090252133 -0.004102773 -125.27513 0 532300 -125.27513 -125.27513 -0.0065436206 -0.013614981 -0.024047789 0.018031908 -125.27513 0 532346 -125.27513 -125.27513 -0.0019437884 -0.0016712982 -0.0064160568 0.0022559898 -125.27513 0 Loop time of 2.64746 on 1 procs for 790 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 = -125.27149748 -125.275131565 -125.275131565 Force two-norm initial, final = 0.875502 1.73516e-05 Force max component initial, final = 0.849577 1.58628e-05 Final line search alpha, max atom move = 1 1.58628e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1388 | 2.1388 | 2.1388 | 0.0 | 80.79 Neigh | 0.19621 | 0.19621 | 0.19621 | 0.0 | 7.41 Comm | 0.0751 | 0.0751 | 0.0751 | 0.0 | 2.84 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.017091 | 0.017091 | 0.017091 | 0.0 | 0.65 Other | | 0.2201 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532346 -125.23346 -125.23346 90.484769 -29.30314 21.256458 279.50099 -125.23346 0 532400 -125.23574 -125.23574 4.1122206 6.9335665 1.59519 3.8079051 -125.23574 0 532500 -125.23583 -125.23583 0.35382616 -0.049564822 0.74536709 0.36567622 -125.23583 0 532600 -125.23583 -125.23583 -0.0057325187 -0.033049718 -0.043882596 0.059734758 -125.23583 0 532700 -125.23583 -125.23583 0.081888494 0.11133866 0.10888011 0.025446721 -125.23583 0 532800 -125.23583 -125.23583 0.0033307443 -0.016853999 0.046368884 -0.019522652 -125.23583 0 532900 -125.23583 -125.23583 0.00015855592 -0.0031591097 -0.00068169035 0.0043164678 -125.23583 0 533000 -125.23583 -125.23583 -2.9339883e-05 -1.7261503e-05 2.0139384e-05 -9.0897531e-05 -125.23583 0 533100 -125.23583 -125.23583 0.00037055771 0.00010337212 0.00062923493 0.00037906607 -125.23583 0 533200 -125.23583 -125.23583 1.7231545e-08 1.6255691e-08 2.1615522e-08 1.382342e-08 -125.23583 0 533217 -125.23583 -125.23583 -5.1906083e-08 -8.4960787e-08 -2.4985206e-08 -4.5772257e-08 -125.23583 0 Loop time of 2.77191 on 1 procs for 871 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.233458218 -125.235834493 -125.235834493 Force two-norm initial, final = 0.711764 2.47645e-10 Force max component initial, final = 0.691051 2.10127e-10 Final line search alpha, max atom move = 1 2.10127e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1923 | 2.1923 | 2.1923 | 0.0 | 79.09 Neigh | 0.18394 | 0.18394 | 0.18394 | 0.0 | 6.64 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 2.88 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.04 Other | | 0.3146 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 533217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533217 -125.2051 -125.2051 65.243728 -24.528521 15.193097 205.06661 -125.2051 0 533300 -125.20641 -125.20641 3.445646 6.2465959 2.5497833 1.5405589 -125.20641 0 533400 -125.20643 -125.20643 -0.051216606 0.022693919 0.0077373708 -0.18408111 -125.20643 0 533500 -125.20643 -125.20643 0.079030017 -0.19795162 0.16071858 0.27432309 -125.20643 0 533600 -125.20643 -125.20643 -0.095789383 0.072753883 0.069215211 -0.42933724 -125.20643 0 533700 -125.20643 -125.20643 0.0055750214 0.01090099 -0.00024961417 0.006073688 -125.20643 0 533730 -125.20643 -125.20643 0.0019999475 0.0056545912 -0.001912883 0.0022581342 -125.20643 0 Loop time of 1.6873 on 1 procs for 513 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.205104092 -125.206433224 -125.206433224 Force two-norm initial, final = 0.523299 3.20384e-05 Force max component initial, final = 0.507158 1.39878e-05 Final line search alpha, max atom move = 1 1.39878e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 78.21 Neigh | 0.13673 | 0.13673 | 0.13673 | 0.0 | 8.10 Comm | 0.080966 | 0.080966 | 0.080966 | 0.0 | 4.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.1492 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 533730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533730 -125.18628 -125.18628 43.658027 -17.202918 10.705975 137.47102 -125.18628 0 533800 -125.18686 -125.18686 -2.16886 -2.4539202 4.881222 -8.9338817 -125.18686 0 533900 -125.18687 -125.18687 -0.054475036 -0.047822109 -0.083336244 -0.032266754 -125.18687 0 534000 -125.18688 -125.18688 0.15684871 0.05241621 0.32325198 0.094877936 -125.18688 0 534100 -125.18688 -125.18688 0.0027905189 0.0067744601 -0.0038031787 0.0054002752 -125.18688 0 534200 -125.18688 -125.18688 -0.0082508847 -0.016575648 -0.011986567 0.0038095612 -125.18688 0 534300 -125.18688 -125.18688 1.1870652e-07 1.5541864e-06 -2.9922648e-06 1.7941979e-06 -125.18688 0 534400 -125.18688 -125.18688 3.052415e-09 -3.2093307e-08 7.3142478e-08 -3.1891926e-08 -125.18688 0 534481 -125.18688 -125.18688 1.9711776e-09 5.3161665e-09 -1.2081234e-10 7.1817854e-10 -125.18688 0 Loop time of 2.33722 on 1 procs for 751 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.186279441 -125.18687512 -125.18687512 Force two-norm initial, final = 0.35097 2.53703e-11 Force max component initial, final = 0.340056 1.31525e-11 Final line search alpha, max atom move = 1 1.31525e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9217 | 1.9217 | 1.9217 | 0.0 | 82.22 Neigh | 0.15639 | 0.15639 | 0.15639 | 0.0 | 6.69 Comm | 0.086796 | 0.086796 | 0.086796 | 0.0 | 3.71 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.04 Other | | 0.1713 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 534481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534481 -125.17688 -125.17688 22.629006 -6.0274739 5.1609728 68.753518 -125.17688 0 534500 -125.17701 -125.17701 -4.0133459 -6.1671456 0.19891158 -6.0718037 -125.17701 0 534600 -125.17703 -125.17703 -0.085203572 0.011291181 0.00060728486 -0.26750918 -125.17703 0 534700 -125.17703 -125.17703 0.03790438 0.071165765 0.080748234 -0.038200859 -125.17703 0 534800 -125.17703 -125.17703 0.085038129 -0.040462816 0.10999525 0.18558195 -125.17703 0 534900 -125.17703 -125.17703 0.0052304901 0.0048953592 0.0047990807 0.0059970303 -125.17703 0 535000 -125.17703 -125.17703 -1.7187896e-06 -2.0675644e-05 1.110484e-05 4.4144348e-06 -125.17703 0 535100 -125.17703 -125.17703 -6.041496e-07 -4.8991033e-07 -7.2484907e-07 -5.976894e-07 -125.17703 0 535186 -125.17703 -125.17703 -1.6083191e-08 -1.5227457e-08 -1.8170202e-08 -1.4851915e-08 -125.17703 0 Loop time of 2.09743 on 1 procs for 705 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 = -125.176879348 -125.177031666 -125.177031666 Force two-norm initial, final = 0.174861 6.96003e-11 Force max component initial, final = 0.170097 4.49563e-11 Final line search alpha, max atom move = 1 4.49563e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7632 | 1.7632 | 1.7632 | 0.0 | 84.07 Neigh | 0.045821 | 0.045821 | 0.045821 | 0.0 | 2.18 Comm | 0.13577 | 0.13577 | 0.13577 | 0.0 | 6.47 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.04 Other | | 0.1516 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 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 : 535186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535186 -125.17681 -125.17681 0.15007307 -0.71667434 0.65347421 0.51341935 -125.17681 0 535200 -125.17681 -125.17681 0.040880669 -0.0170589 0.053877676 0.08582323 -125.17681 0 535300 -125.17681 -125.17681 0.0071722733 -0.0015664794 0.0073276307 0.015755669 -125.17681 0 535400 -125.17681 -125.17681 0.00016511271 9.5457981e-05 0.00018062459 0.00021925557 -125.17681 0 535500 -125.17681 -125.17681 3.8219492e-05 7.6190647e-05 3.7075184e-05 1.3926444e-06 -125.17681 0 535600 -125.17681 -125.17681 -1.098084e-07 -1.8234284e-07 -1.7751849e-07 3.0436117e-08 -125.17681 0 535700 -125.17681 -125.17681 -1.5193852e-09 -1.3399291e-08 -9.6876733e-10 9.8099026e-09 -125.17681 0 535777 -125.17681 -125.17681 -6.3082025e-09 -9.8250367e-09 -4.9661989e-09 -4.133372e-09 -125.17681 0 Loop time of 1.75428 on 1 procs for 591 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 = -125.176814066 -125.176814148 -125.176814148 Force two-norm initial, final = 0.00287278 2.93411e-11 Force max component initial, final = 0.00177319 2.43091e-11 Final line search alpha, max atom move = 1 2.43091e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04685 | 0.04685 | 0.04685 | 0.0 | 2.67 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.2277 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 535777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535777 -125.18613 -125.18613 -19.3404 8.9729334 -4.6018494 -62.392285 -125.18613 0 535800 -125.18625 -125.18625 -2.7903544 0.34092883 3.3338925 -12.045885 -125.18625 0 535900 -125.18626 -125.18626 -0.67584058 -1.130398 -0.73395526 -0.16316847 -125.18626 0 536000 -125.18626 -125.18626 0.0097465866 0.011774586 0.022506063 -0.0050408892 -125.18626 0 536100 -125.18626 -125.18626 0.014386767 0.011068664 0.027316112 0.004775524 -125.18626 0 536200 -125.18626 -125.18626 0.00045898774 0.0023911705 -0.0018285919 0.00081438462 -125.18626 0 536300 -125.18626 -125.18626 4.7843406e-07 1.678434e-07 -1.7005571e-06 2.9680159e-06 -125.18626 0 536400 -125.18626 -125.18626 -1.6972112e-09 -8.3567089e-09 -3.4107595e-09 6.6758348e-09 -125.18626 0 536483 -125.18626 -125.18626 -1.1274895e-09 -1.0644568e-09 -1.8527789e-09 -4.6523284e-10 -125.18626 0 Loop time of 2.17265 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.186126912 -125.186258339 -125.186258339 Force two-norm initial, final = 0.159699 1.14202e-11 Force max component initial, final = 0.154371 4.58386e-12 Final line search alpha, max atom move = 1 4.58386e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 83.10 Neigh | 0.069736 | 0.069736 | 0.069736 | 0.0 | 3.21 Comm | 0.03992 | 0.03992 | 0.03992 | 0.0 | 1.84 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.2564 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48583 ave 48583 max 48583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48583 Ave neighs/atom = 418.819 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 : 536483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536483 -125.20483 -125.20483 -39.913894 15.157498 -9.2291199 -125.67006 -125.20483 0 536500 -125.20529 -125.20529 2.1903955 3.6690706 1.0431326 1.8589832 -125.20529 0 536600 -125.20536 -125.20536 -0.75479313 -0.87517809 -0.78404971 -0.60515158 -125.20536 0 536700 -125.20537 -125.20537 0.06568769 0.038721112 0.006088801 0.15225316 -125.20537 0 536800 -125.20537 -125.20537 0.0021134912 0.0035983227 0.00051613943 0.0022260117 -125.20537 0 536900 -125.20537 -125.20537 -6.5547495e-06 -4.8637129e-05 -9.4456632e-05 0.00012342951 -125.20537 0 537000 -125.20537 -125.20537 9.7858177e-09 1.709351e-08 -8.02934e-10 1.3066877e-08 -125.20537 0 537026 -125.20537 -125.20537 6.8443789e-10 1.9815411e-09 8.9250627e-10 -8.2073366e-10 -125.20537 0 Loop time of 1.73921 on 1 procs for 543 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.204825201 -125.205365159 -125.205365159 Force two-norm initial, final = 0.320667 8.97791e-12 Force max component initial, final = 0.310911 4.90164e-12 Final line search alpha, max atom move = 1 4.90164e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 79.98 Neigh | 0.17412 | 0.17412 | 0.17412 | 0.0 | 10.01 Comm | 0.045335 | 0.045335 | 0.045335 | 0.0 | 2.61 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.04 Other | | 0.128 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 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 : 537026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537026 -125.23304 -125.23304 -61.215807 19.850336 -15.203975 -188.29378 -125.23304 0 537100 -125.23424 -125.23424 -2.6022615 -1.7056138 -2.6538302 -3.4473404 -125.23424 0 537200 -125.23426 -125.23426 -0.79634074 0.12916672 -1.3770465 -1.1411425 -125.23426 0 537300 -125.23426 -125.23426 -0.0017339222 -0.025667221 0.020699887 -0.00023443241 -125.23426 0 537400 -125.23426 -125.23426 0.0041731401 0.0016816282 0.0067241457 0.0041136462 -125.23426 0 537500 -125.23426 -125.23426 -4.9083955e-08 -3.0357494e-06 2.0208428e-06 8.6765473e-07 -125.23426 0 537600 -125.23426 -125.23426 5.4250088e-09 3.3505545e-08 -1.3496968e-08 -3.7335498e-09 -125.23426 0 537613 -125.23426 -125.23426 4.3271683e-08 7.7115615e-08 2.1761512e-08 3.0937922e-08 -125.23426 0 Loop time of 1.92512 on 1 procs for 587 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.233039652 -125.23426212 -125.23426212 Force two-norm initial, final = 0.479783 2.12885e-10 Force max component initial, final = 0.46578 1.90716e-10 Final line search alpha, max atom move = 1 1.90716e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5598 | 1.5598 | 1.5598 | 0.0 | 81.02 Neigh | 0.12881 | 0.12881 | 0.12881 | 0.0 | 6.69 Comm | 0.080366 | 0.080366 | 0.080366 | 0.0 | 4.17 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.1553 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 537613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537613 -125.27092 -125.27092 -79.034543 25.519495 -17.999617 -244.62351 -125.27092 0 537700 -125.27303 -125.27303 0.77135069 -1.728316 7.651644 -3.609276 -125.27303 0 537800 -125.27306 -125.27306 -1.1103173 -0.098902829 0.42446012 -3.6565091 -125.27306 0 537900 -125.27306 -125.27306 0.34432391 0.31847167 1.3925216 -0.67802154 -125.27306 0 538000 -125.27306 -125.27306 -0.74467368 -1.7126304 -0.13358216 -0.38780853 -125.27306 0 538100 -125.27306 -125.27306 -0.24224258 0.07043976 -0.51574001 -0.2814275 -125.27306 0 538200 -125.27306 -125.27306 -0.15897112 -0.32808208 -0.01834163 -0.13048965 -125.27306 0 538300 -125.27306 -125.27306 -0.035130594 0.017671618 -0.077727446 -0.045335953 -125.27306 0 538400 -125.27306 -125.27306 -0.00038094191 -0.00031820943 -0.00027449166 -0.00055012464 -125.27306 0 538500 -125.27306 -125.27306 -1.5995418e-06 4.1047656e-05 -4.9361428e-05 3.515147e-06 -125.27306 0 538600 -125.27306 -125.27306 -8.1614101e-09 -5.425129e-08 1.2338891e-07 -9.3621847e-08 -125.27306 0 538700 -125.27306 -125.27306 2.9192498e-10 2.2983696e-10 1.6580495e-10 4.8013303e-10 -125.27306 0 538736 -125.27306 -125.27306 7.2191471e-10 2.7899716e-10 -1.2904569e-11 1.8996515e-09 -125.27306 0 Loop time of 3.60101 on 1 procs for 1123 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.270922406 -125.273062021 -125.273062021 Force two-norm initial, final = 0.623151 5.04462e-12 Force max component initial, final = 0.604996 4.6982e-12 Final line search alpha, max atom move = 1 4.6982e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6678 | 2.6678 | 2.6678 | 0.0 | 74.08 Neigh | 0.33303 | 0.33303 | 0.33303 | 0.0 | 9.25 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 3.23 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.04 Other | | 0.4821 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538736 -125.31848 -125.31848 -97.963496 28.88056 -23.289345 -299.4817 -125.31848 0 538800 -125.32159 -125.32159 -3.6621531 23.830896 2.4009187 -37.218274 -125.32159 0 538900 -125.32174 -125.32174 -0.57069944 -0.064834115 -0.93026822 -0.71699598 -125.32174 0 539000 -125.32174 -125.32174 -0.62620559 -1.0531507 -0.042323667 -0.78314235 -125.32174 0 539100 -125.32174 -125.32174 0.18445975 0.36463901 0.24659291 -0.057852664 -125.32174 0 539200 -125.32174 -125.32174 0.36590654 0.42339697 0.13872788 0.53559477 -125.32174 0 539300 -125.32174 -125.32174 -0.028740378 -0.073604919 0.01324119 -0.025857404 -125.32174 0 539400 -125.32174 -125.32174 -0.013336572 -0.0074960358 0.0034921796 -0.036005861 -125.32174 0 539500 -125.32174 -125.32174 -0.0051141553 -0.0053885593 -0.0049984446 -0.0049554621 -125.32174 0 539600 -125.32174 -125.32174 1.6179477e-07 4.8833073e-07 -3.0075145e-07 2.9780504e-07 -125.32174 0 539700 -125.32174 -125.32174 2.8932836e-09 1.1783129e-08 -1.7315123e-08 1.4211845e-08 -125.32174 0 539756 -125.32174 -125.32174 3.834507e-10 5.8102418e-10 -6.371172e-11 6.3303964e-10 -125.32174 0 Loop time of 3.28552 on 1 procs for 1020 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 = -125.318482669 -125.321742444 -125.321742444 Force two-norm initial, final = 0.762525 3.49255e-12 Force max component initial, final = 0.740465 1.5652e-12 Final line search alpha, max atom move = 1 1.5652e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7154 | 2.7154 | 2.7154 | 0.0 | 82.65 Neigh | 0.20598 | 0.20598 | 0.20598 | 0.0 | 6.27 Comm | 0.08613 | 0.08613 | 0.08613 | 0.0 | 2.62 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.016482 | 0.016482 | 0.016482 | 0.0 | 0.50 Other | | 0.2613 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539756 -125.37526 -125.37526 -113.41069 33.204635 -26.775825 -346.66087 -125.37526 0 539800 -125.3794 -125.3794 -14.635392 3.4966226 -18.725843 -28.676957 -125.3794 0 539900 -125.37973 -125.37973 1.3332608 0.76663916 1.6006913 1.6324521 -125.37973 0 540000 -125.37973 -125.37973 -0.53759645 -1.0022438 -0.14619039 -0.46435518 -125.37973 0 540100 -125.37973 -125.37973 0.13695154 0.17237249 -0.047155621 0.28563776 -125.37973 0 540200 -125.37973 -125.37973 -0.0060371721 -0.0054297892 -0.0056496979 -0.0070320293 -125.37973 0 540300 -125.37973 -125.37973 9.3763957e-05 0.00022320637 -5.4665812e-05 0.00011275131 -125.37973 0 540400 -125.37973 -125.37973 1.0532429e-07 2.5922835e-06 -1.1947394e-06 -1.0815712e-06 -125.37973 0 540500 -125.37973 -125.37973 -4.949735e-09 2.0074107e-07 -2.4789368e-07 3.2303408e-08 -125.37973 0 540580 -125.37973 -125.37973 2.0827451e-09 1.9583584e-09 3.5424575e-09 7.4741933e-10 -125.37973 0 Loop time of 2.66937 on 1 procs for 824 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.375257558 -125.379731675 -125.379731675 Force two-norm initial, final = 0.882655 1.18298e-11 Force max component initial, final = 0.856828 8.75278e-12 Final line search alpha, max atom move = 1 8.75278e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1674 | 2.1674 | 2.1674 | 0.0 | 81.19 Neigh | 0.182 | 0.182 | 0.182 | 0.0 | 6.82 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 4.25 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.2055 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48713 ave 48713 max 48713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48713 Ave neighs/atom = 419.94 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540580 -125.44004 -125.44004 -126.0499 34.522145 -28.775074 -383.89676 -125.44004 0 540600 -125.44484 -125.44484 -7.0893011 -8.8708982 -7.5617851 -4.83522 -125.44484 0 540700 -125.44561 -125.44561 1.1157965 0.85789613 1.4632602 1.0262331 -125.44561 0 540800 -125.44565 -125.44565 -0.10461773 0.037681714 -0.43357266 0.082037749 -125.44565 0 540900 -125.44565 -125.44565 -0.045242704 -1.3462602 1.1247276 0.085804448 -125.44565 0 541000 -125.44566 -125.44566 -0.037538064 -0.051487622 -0.017478308 -0.043648262 -125.44566 0 541100 -125.44566 -125.44566 0.00011817482 -0.00037787882 -0.0003526756 0.0010850789 -125.44566 0 541200 -125.44566 -125.44566 0.00011904215 0.00015409681 2.3056288e-05 0.00017997336 -125.44566 0 541300 -125.44566 -125.44566 1.7840295e-05 1.1281194e-05 2.3714101e-05 1.8525591e-05 -125.44566 0 541400 -125.44566 -125.44566 4.2607615e-10 -1.114783e-09 2.6113102e-09 -2.1829881e-10 -125.44566 0 541500 -125.44566 -125.44566 -9.5296828e-09 -5.1220888e-09 -1.3997585e-08 -9.4693745e-09 -125.44566 0 541600 -125.44566 -125.44566 3.0468236e-12 2.2922645e-10 -4.2029417e-10 2.0020819e-10 -125.44566 0 541623 -125.44566 -125.44566 -1.0313231e-09 -2.495051e-09 9.1589876e-10 -1.514817e-09 -125.44566 0 Loop time of 3.38047 on 1 procs for 1043 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.440036615 -125.445655079 -125.445655079 Force two-norm initial, final = 0.976846 7.78736e-12 Force max component initial, final = 0.948498 6.16136e-12 Final line search alpha, max atom move = 1 6.16136e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6905 | 2.6905 | 2.6905 | 0.0 | 79.59 Neigh | 0.21884 | 0.21884 | 0.21884 | 0.0 | 6.47 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 4.13 Output | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.03 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.04 Other | | 0.3292 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 Neighbor list builds = 131 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541623 -125.51034 -125.51034 -133.17199 33.664094 -31.863222 -401.31686 -125.51034 0 541700 -125.51649 -125.51649 -7.8474449 -21.781181 25.274082 -27.035236 -125.51649 0 541800 -125.51662 -125.51662 0.43047236 0.42146919 0.34225465 0.52769325 -125.51662 0 541900 -125.51662 -125.51662 0.49784623 0.24001123 0.9478106 0.30571686 -125.51662 0 542000 -125.51662 -125.51662 0.12952001 0.94502968 -0.017161112 -0.53930853 -125.51662 0 542100 -125.51662 -125.51662 -0.081355177 -0.094138661 0.0019435652 -0.15187044 -125.51662 0 542200 -125.51662 -125.51662 -0.00022244682 0.00081537298 -0.0040433256 0.0025606122 -125.51662 0 542300 -125.51662 -125.51662 0.00019066732 -0.00035802582 0.0009221151 7.9126852e-06 -125.51662 0 542333 -125.51662 -125.51662 3.796059e-07 -4.2530105e-06 5.5600302e-06 -1.6820202e-07 -125.51662 0 Loop time of 2.41524 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.510337072 -125.516623602 -125.516623602 Force two-norm initial, final = 1.02129 1.79564e-07 Force max component initial, final = 0.991116 5.15585e-08 Final line search alpha, max atom move = 1 5.15585e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7479 | 1.7479 | 1.7479 | 0.0 | 72.37 Neigh | 0.32033 | 0.32033 | 0.32033 | 0.0 | 13.26 Comm | 0.091365 | 0.091365 | 0.091365 | 0.0 | 3.78 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.2546 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 157 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542333 -125.58116 -125.58116 -132.05498 29.496352 -32.61969 -393.04161 -125.58116 0 542400 -125.58717 -125.58717 2.6066379 -1.3207328 0.73359119 8.4070552 -125.58717 0 542500 -125.58726 -125.58726 1.5513204 0.66320036 2.416022 1.5747388 -125.58726 0 542600 -125.58726 -125.58726 -0.099134249 -0.95325707 -0.17257705 0.82843137 -125.58726 0 542700 -125.58726 -125.58726 -0.03506364 -0.05540207 -0.010548687 -0.039240164 -125.58726 0 542800 -125.58726 -125.58726 -0.004643827 -0.013734268 0.0083516261 -0.0085488388 -125.58726 0 542900 -125.58726 -125.58726 -0.0015081642 -0.0013810368 -0.00052422348 -0.0026192322 -125.58726 0 543000 -125.58726 -125.58726 -0.000341286 -0.00067428841 -0.00050935326 0.00015978369 -125.58726 0 543100 -125.58726 -125.58726 -9.4286826e-09 -8.0455858e-08 6.0769105e-07 -5.5552124e-07 -125.58726 0 543200 -125.58726 -125.58726 -4.9742822e-09 -1.2786122e-09 -1.5098252e-08 1.4540174e-09 -125.58726 0 543272 -125.58726 -125.58726 -1.6069692e-09 -2.3201853e-09 -1.756234e-09 -7.4448831e-10 -125.58726 0 Loop time of 3.01868 on 1 procs for 939 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.581160694 -125.587263713 -125.587263713 Force two-norm initial, final = 0.999866 1.11827e-11 Force max component initial, final = 0.970255 5.72438e-12 Final line search alpha, max atom move = 1 5.72438e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4373 | 2.4373 | 2.4373 | 0.0 | 80.74 Neigh | 0.2112 | 0.2112 | 0.2112 | 0.0 | 7.00 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 4.69 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.2273 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 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 : 543272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543272 -125.64439 -125.64439 -115.60808 22.916441 -27.865979 -341.87471 -125.64439 0 543300 -125.6487 -125.6487 0.33307313 13.905576 5.517535 -18.423892 -125.6487 0 543400 -125.64902 -125.64902 1.0121851 -4.6274247 3.2488951 4.4150849 -125.64902 0 543500 -125.64902 -125.64902 0.16519228 0.73289205 0.20022292 -0.43753812 -125.64902 0 543600 -125.64902 -125.64902 0.0043541278 0.48033975 -0.075736539 -0.39154082 -125.64902 0 543700 -125.64902 -125.64902 0.34489048 0.26665381 0.73626309 0.031754552 -125.64902 0 543800 -125.64902 -125.64902 -0.074785081 -0.022529484 -0.14430772 -0.057518043 -125.64902 0 543900 -125.64902 -125.64902 -0.046373336 0.087595551 -0.14006288 -0.086652677 -125.64902 0 544000 -125.64902 -125.64902 -0.14221882 -0.061323491 -0.13779945 -0.22753353 -125.64902 0 544100 -125.64902 -125.64902 -0.0018980095 -0.0044007621 -0.0028274912 0.0015342248 -125.64902 0 544200 -125.64902 -125.64902 -0.00081024023 -0.002040025 0.00054856987 -0.00093926555 -125.64902 0 544226 -125.64902 -125.64902 -0.0011727684 -0.0019182031 -0.0017917851 0.00019168283 -125.64902 0 Loop time of 3.0166 on 1 procs for 954 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.644394122 -125.649023584 -125.649023584 Force two-norm initial, final = 0.869191 6.50771e-06 Force max component initial, final = 0.843592 4.73094e-06 Final line search alpha, max atom move = 1 4.73094e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3549 | 2.3549 | 2.3549 | 0.0 | 78.06 Neigh | 0.22527 | 0.22527 | 0.22527 | 0.0 | 7.47 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 5.05 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.01677 | 0.01677 | 0.01677 | 0.0 | 0.56 Other | | 0.267 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48829 Ave neighs/atom = 420.94 Neighbor list builds = 111 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 : 544226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544226 -125.6889 -125.6889 -79.977474 12.874382 -18.420983 -234.38582 -125.6889 0 544300 -125.69099 -125.69099 0.73786596 1.4127665 1.0158384 -0.21500709 -125.69099 0 544400 -125.69105 -125.69105 -0.98323456 0.20215552 -1.2288566 -1.9230026 -125.69105 0 544500 -125.69105 -125.69105 0.0075724098 0.63047748 -0.57793602 -0.02982423 -125.69105 0 544600 -125.69105 -125.69105 -0.076095717 -0.10177725 -0.14635305 0.019843146 -125.69105 0 544700 -125.69105 -125.69105 0.054914758 -0.0032643819 0.050428077 0.11758058 -125.69105 0 544800 -125.69105 -125.69105 0.032985615 -0.0080842083 0.05053071 0.056510343 -125.69105 0 544900 -125.69105 -125.69105 0.016531009 0.012213383 0.0066393862 0.030740258 -125.69105 0 545000 -125.69105 -125.69105 -0.0026533773 -0.0082921844 0.00040213934 -7.008673e-05 -125.69105 0 545100 -125.69105 -125.69105 6.9158482e-05 6.474712e-05 8.1870333e-05 6.0857993e-05 -125.69105 0 545200 -125.69105 -125.69105 7.4492396e-08 -6.2912789e-07 3.8694848e-07 4.6565659e-07 -125.69105 0 545258 -125.69105 -125.69105 -4.5552251e-09 -5.7160678e-09 -1.2235191e-09 -6.7260886e-09 -125.69105 0 Loop time of 3.3857 on 1 procs for 1032 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 = -125.688904961 -125.691052435 -125.691052435 Force two-norm initial, final = 0.595482 3.31116e-11 Force max component initial, final = 0.578155 1.65921e-11 Final line search alpha, max atom move = 1 1.65921e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5711 | 2.5711 | 2.5711 | 0.0 | 75.94 Neigh | 0.28937 | 0.28937 | 0.28937 | 0.0 | 8.55 Comm | 0.13003 | 0.13003 | 0.13003 | 0.0 | 3.84 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.04 Other | | 0.3937 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545258 -125.70344 -125.70344 -24.889357 1.0259857 -3.4182208 -72.275835 -125.70344 0 545300 -125.70363 -125.70363 -0.39240662 -1.4221397 0.51271694 -0.2677971 -125.70363 0 545400 -125.70364 -125.70364 -0.013387697 0.024417308 -0.084750041 0.020169643 -125.70364 0 545500 -125.70364 -125.70364 -0.030341606 0.031148182 -0.15727003 0.035097029 -125.70364 0 545600 -125.70364 -125.70364 0.085216847 0.032088186 0.10411479 0.11944757 -125.70364 0 545700 -125.70364 -125.70364 -0.00073926562 -0.00052832077 -0.0011774961 -0.00051197998 -125.70364 0 545800 -125.70364 -125.70364 -1.5541838e-05 -1.9472311e-05 -1.3553419e-05 -1.3599783e-05 -125.70364 0 545900 -125.70364 -125.70364 -3.9516376e-08 4.5814432e-08 -1.1536477e-07 -4.8998793e-08 -125.70364 0 546000 -125.70364 -125.70364 2.0621177e-09 3.5051115e-09 1.7359461e-09 9.4529541e-10 -125.70364 0 546100 -125.70364 -125.70364 2.0817191e-10 1.1135725e-09 -2.205029e-09 1.7159722e-09 -125.70364 0 546200 -125.70364 -125.70364 5.9908127e-10 9.1616468e-10 1.105731e-09 -2.2465186e-10 -125.70364 0 546213 -125.70364 -125.70364 3.1977137e-10 4.0922813e-10 6.2561708e-10 -7.5531087e-11 -125.70364 0 Loop time of 2.96165 on 1 procs for 955 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 = -125.703444795 -125.703642775 -125.703642775 Force two-norm initial, final = 0.183083 2.06199e-12 Force max component initial, final = 0.17824 1.54275e-12 Final line search alpha, max atom move = 1 1.54275e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3925 | 2.3925 | 2.3925 | 0.0 | 80.78 Neigh | 0.11743 | 0.11743 | 0.11743 | 0.0 | 3.96 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 4.35 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.04 Other | | 0.3214 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 546213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546213 -125.68318 -125.68318 41.154396 -10.440287 14.953422 118.95005 -125.68318 0 546300 -125.68368 -125.68368 0.27598097 0.23536845 0.17429001 0.41828446 -125.68368 0 546400 -125.68369 -125.68369 -0.0025627344 0.0098987391 -0.044418574 0.026831632 -125.68369 0 546500 -125.68369 -125.68369 -0.031686275 -0.019098438 -0.046682366 -0.02927802 -125.68369 0 546600 -125.68369 -125.68369 -0.0039855478 -0.0059839592 -0.0089819645 0.0030092803 -125.68369 0 546700 -125.68369 -125.68369 -0.0025426196 0.00010576453 -0.0010043028 -0.0067293205 -125.68369 0 546800 -125.68369 -125.68369 -0.00014069179 -0.00011069192 -6.5744761e-05 -0.00024563868 -125.68369 0 546900 -125.68369 -125.68369 -2.0361113e-05 -9.4918806e-06 -7.1316815e-06 -4.4459778e-05 -125.68369 0 547000 -125.68369 -125.68369 4.3949922e-09 2.9936137e-08 -1.8970136e-08 2.2189756e-09 -125.68369 0 547091 -125.68369 -125.68369 -1.2056656e-09 -1.11865e-09 -1.5400669e-09 -9.5827995e-10 -125.68369 0 Loop time of 2.70094 on 1 procs for 878 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.683178669 -125.683685437 -125.683685437 Force two-norm initial, final = 0.304201 6.18687e-12 Force max component initial, final = 0.293324 3.79802e-12 Final line search alpha, max atom move = 1 3.79802e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.16 | 2.16 | 2.16 | 0.0 | 79.97 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 3.75 Comm | 0.093785 | 0.093785 | 0.093785 | 0.0 | 3.47 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.62 Other | | 0.3291 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48821 ave 48821 max 48821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48821 Ave neighs/atom = 420.871 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 : 547091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547091 -125.6337 -125.6337 97.480817 -27.232801 30.444716 289.23053 -125.6337 0 547100 -125.63566 -125.63566 54.49913 109.88495 14.787493 38.824948 -125.63566 0 547200 -125.63658 -125.63658 -6.7197252 1.9426598 -8.8475961 -13.254239 -125.63658 0 547300 -125.63659 -125.63659 -0.38640907 -0.78571239 -0.30170109 -0.071813718 -125.63659 0 547400 -125.63659 -125.63659 -0.57887848 -0.30913086 -0.58318121 -0.84432337 -125.63659 0 547500 -125.63659 -125.63659 -0.0093520891 0.10811858 -0.076455613 -0.059719229 -125.63659 0 547600 -125.63659 -125.63659 7.3025167e-05 0.00027053461 -0.00055202047 0.00050056136 -125.63659 0 547700 -125.63659 -125.63659 2.6904556e-06 -2.6008213e-06 -8.7310317e-06 1.940322e-05 -125.63659 0 547800 -125.63659 -125.63659 -7.0147539e-07 -3.0207384e-07 -3.3338227e-07 -1.46897e-06 -125.63659 0 547862 -125.63659 -125.63659 2.2542231e-09 4.6149953e-09 1.2048457e-08 -9.9007828e-09 -125.63659 0 Loop time of 2.44707 on 1 procs for 771 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.633702455 -125.636586794 -125.636586794 Force two-norm initial, final = 0.738799 5.65962e-11 Force max component initial, final = 0.713305 2.97198e-11 Final line search alpha, max atom move = 1 2.97198e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9135 | 1.9135 | 1.9135 | 0.0 | 78.19 Neigh | 0.21168 | 0.21168 | 0.21168 | 0.0 | 8.65 Comm | 0.094235 | 0.094235 | 0.094235 | 0.0 | 3.85 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.04 Other | | 0.2266 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 105 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 : 547862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547862 -125.56749 -125.56749 139.41654 -34.263253 40.079479 412.43341 -125.56749 0 547900 -125.57264 -125.57264 -1.6821939 6.0537897 -13.064322 1.9639502 -125.57264 0 548000 -125.57296 -125.57296 -0.026957397 1.211489 -0.16498127 -1.1273799 -125.57296 0 548100 -125.57297 -125.57297 -0.26674759 -0.12131654 -0.41485646 -0.26406978 -125.57297 0 548200 -125.57297 -125.57297 -0.23742918 -0.38615655 -0.33385226 0.0077212663 -125.57297 0 548300 -125.57297 -125.57297 -0.10895641 -0.05735117 0.096848307 -0.36636637 -125.57297 0 548400 -125.57297 -125.57297 -0.013291952 0.087060322 -0.0071399584 -0.11979622 -125.57297 0 548500 -125.57297 -125.57297 -0.01893771 -0.02644008 0.0071344661 -0.037507515 -125.57297 0 548600 -125.57297 -125.57297 0.0010364372 0.0071620909 0.002650701 -0.0067034805 -125.57297 0 548683 -125.57297 -125.57297 -0.0046650754 -0.012035455 -0.0001490106 -0.0018107603 -125.57297 0 Loop time of 2.63316 on 1 procs for 821 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.567493195 -125.57296667 -125.57296667 Force two-norm initial, final = 1.05086 3.02626e-05 Force max component initial, final = 1.01741 2.97048e-05 Final line search alpha, max atom move = 1 2.97048e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0721 | 2.0721 | 2.0721 | 0.0 | 78.69 Neigh | 0.15995 | 0.15995 | 0.15995 | 0.0 | 6.07 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 4.17 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.04 Other | | 0.2901 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548683 -125.49639 -125.49639 156.31672 -39.034803 44.702784 463.28218 -125.49639 0 548700 -125.50209 -125.50209 -115.40449 -41.960347 -104.08976 -200.16336 -125.50209 0 548800 -125.50309 -125.50309 -2.0814928 -8.509536 -1.6190902 3.8841478 -125.50309 0 548900 -125.50314 -125.50314 0.048143427 0.059657813 -0.044102512 0.12887498 -125.50314 0 549000 -125.50314 -125.50314 0.01785345 0.046914862 0.071966517 -0.06532103 -125.50314 0 549100 -125.50314 -125.50314 0.00062222884 0.00033298228 0.00032564479 0.0012080594 -125.50314 0 549200 -125.50314 -125.50314 0.00046390852 0.00028264117 0.00075227671 0.00035680768 -125.50314 0 549300 -125.50314 -125.50314 0.00025143785 9.1616182e-05 0.00039036555 0.00027233181 -125.50314 0 549400 -125.50314 -125.50314 -1.8146558e-05 -1.8245005e-05 -1.8788601e-05 -1.7406067e-05 -125.50314 0 549500 -125.50314 -125.50314 -1.700409e-09 3.9055406e-10 -5.001479e-09 -4.9030197e-10 -125.50314 0 549518 -125.50314 -125.50314 -3.5985083e-09 -3.7524064e-09 -2.5474447e-09 -4.4956737e-09 -125.50314 0 Loop time of 2.78291 on 1 procs for 835 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.49638857 -125.503136696 -125.503136696 Force two-norm initial, final = 1.18056 1.63579e-11 Force max component initial, final = 1.14326 1.10935e-11 Final line search alpha, max atom move = 1 1.10935e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1121 | 2.1121 | 2.1121 | 0.0 | 75.90 Neigh | 0.33833 | 0.33833 | 0.33833 | 0.0 | 12.16 Comm | 0.086228 | 0.086228 | 0.086228 | 0.0 | 3.10 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.245 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 152 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 : 549518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549518 -125.46335 -125.46335 80.904748 18.326537 -18.477953 242.86566 -125.46335 0 549600 -125.46527 -125.46527 -0.31961466 -0.6707329 0.076932656 -0.36504374 -125.46527 0 549700 -125.46529 -125.46529 0.38615234 0.22749049 -1.4203422 2.3513088 -125.46529 0 549800 -125.46529 -125.46529 0.13363211 0.26467419 0.14881938 -0.01259725 -125.46529 0 549900 -125.46529 -125.46529 0.001936686 -0.044755409 -0.05596952 0.10653499 -125.46529 0 550000 -125.46529 -125.46529 0.0013018187 0.0021312116 0.00086827374 0.00090597081 -125.46529 0 550100 -125.46529 -125.46529 -4.7027399e-05 -3.7596734e-05 -7.4138219e-05 -2.9347244e-05 -125.46529 0 550200 -125.46529 -125.46529 1.0848936e-07 1.2882888e-07 1.8524564e-07 1.139356e-08 -125.46529 0 550252 -125.46529 -125.46529 1.3936808e-07 1.5758059e-07 1.9215891e-07 6.8364734e-08 -125.46529 0 Loop time of 2.32517 on 1 procs for 734 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.463354251 -125.465292103 -125.465292103 Force two-norm initial, final = 0.61753 6.38372e-10 Force max component initial, final = 0.599582 4.74524e-10 Final line search alpha, max atom move = 1 4.74524e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9078 | 1.9078 | 1.9078 | 0.0 | 82.05 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 4.54 Comm | 0.071383 | 0.071383 | 0.071383 | 0.0 | 3.07 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.04 Other | | 0.2393 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 550252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550252 -125.38824 -125.38824 157.83958 -40.70102 35.485611 478.73414 -125.38824 0 550300 -125.39482 -125.39482 -0.60045967 -0.57514809 -6.8157585 5.5895276 -125.39482 0 550400 -125.39525 -125.39525 -10.152437 1.0444834 -7.6459218 -23.855872 -125.39525 0 550500 -125.39528 -125.39528 1.173671 0.2990955 3.2324216 -0.010504054 -125.39528 0 550600 -125.39528 -125.39528 -0.1421565 0.58726756 -0.70948903 -0.30424803 -125.39528 0 550700 -125.39528 -125.39528 -0.028581698 -0.056954192 -0.080218176 0.051427273 -125.39528 0 550800 -125.39528 -125.39528 -0.059603278 -0.066370456 -0.065619612 -0.046819764 -125.39528 0 550900 -125.39528 -125.39528 -0.030615623 -0.0236455 -0.010103273 -0.058098095 -125.39528 0 551000 -125.39528 -125.39528 -0.00018941866 0.00018655342 -0.0018627422 0.0011079328 -125.39528 0 551100 -125.39528 -125.39528 -4.5513098e-06 -4.2099756e-06 -2.5937338e-05 1.6493384e-05 -125.39528 0 551200 -125.39528 -125.39528 -1.7476273e-06 -6.5869373e-07 -4.4734262e-06 -1.107621e-07 -125.39528 0 551300 -125.39528 -125.39528 1.4577522e-08 1.7945376e-09 2.1021053e-08 2.0916974e-08 -125.39528 0 551400 -125.39528 -125.39528 -2.4750889e-11 2.9452874e-10 2.0358759e-10 -5.72369e-10 -125.39528 0 551409 -125.39528 -125.39528 4.3680517e-10 -6.5598993e-10 9.4316814e-10 1.0232373e-09 -125.39528 0 Loop time of 3.87746 on 1 procs for 1157 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 = -125.38824022 -125.395281912 -125.395281912 Force two-norm initial, final = 1.2178 3.97741e-12 Force max component initial, final = 1.18216 2.52662e-12 Final line search alpha, max atom move = 1 2.52662e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0093 | 3.0093 | 3.0093 | 0.0 | 77.61 Neigh | 0.38941 | 0.38941 | 0.38941 | 0.0 | 10.04 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 2.94 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.04 Other | | 0.3632 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 177 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551409 -125.32675 -125.32675 142.59023 -39.174813 31.031121 435.91438 -125.32675 0 551500 -125.33237 -125.33237 2.3718191 -0.089548824 7.8213662 -0.61636005 -125.33237 0 551600 -125.33255 -125.33255 0.13964432 0.12383326 0.1508369 0.14426282 -125.33255 0 551700 -125.33255 -125.33255 -0.17354004 -0.88550884 0.6153907 -0.25050199 -125.33255 0 551800 -125.33255 -125.33255 -0.37570009 -0.31894592 -0.19092285 -0.6172315 -125.33255 0 551900 -125.33255 -125.33255 0.038629627 0.080881692 0.01707817 0.01792902 -125.33255 0 552000 -125.33255 -125.33255 0.0031858623 0.051918154 0.015121497 -0.057482065 -125.33255 0 552100 -125.33255 -125.33255 -0.01816842 0.015457115 -0.038182889 -0.031779487 -125.33255 0 552200 -125.33255 -125.33255 -0.0016935929 0.011545729 -0.011259788 -0.0053667206 -125.33255 0 552300 -125.33255 -125.33255 -9.4348036e-05 -0.00054752128 -0.00019383624 0.00045831341 -125.33255 0 552400 -125.33255 -125.33255 -1.1356738e-05 -6.3535578e-06 2.0925371e-05 -4.8642027e-05 -125.33255 0 552500 -125.33255 -125.33255 -9.2624696e-10 5.1322732e-06 5.4429176e-06 -1.057797e-05 -125.33255 0 552587 -125.33255 -125.33255 1.870701e-09 -1.7720035e-10 5.6858154e-09 1.0348811e-10 -125.33255 0 Loop time of 3.75608 on 1 procs for 1178 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 = -125.326748196 -125.332547301 -125.332547301 Force two-norm initial, final = 1.10896 2.74551e-11 Force max component initial, final = 1.07691 1.40516e-11 Final line search alpha, max atom move = 1 1.40516e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9689 | 2.9689 | 2.9689 | 0.0 | 79.04 Neigh | 0.3025 | 0.3025 | 0.3025 | 0.0 | 8.05 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 4.21 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.016877 | 0.016877 | 0.016877 | 0.0 | 0.45 Other | | 0.3093 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 130 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 : 552587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552587 -125.27449 -125.27449 123.06513 -35.009318 26.88214 377.32257 -125.27449 0 552600 -125.27799 -125.27799 -12.646883 -13.394464 -12.084367 -12.461817 -125.27799 0 552700 -125.27879 -125.27879 3.9630503 10.920646 8.905055 -7.9365506 -125.27879 0 552800 -125.27883 -125.27883 0.0284352 0.018286496 0.026761259 0.040257846 -125.27883 0 552900 -125.27884 -125.27884 0.054273915 0.048703068 0.063671421 0.050447257 -125.27884 0 553000 -125.27884 -125.27884 0.00065971412 0.0045120191 -0.00042499872 -0.0021078781 -125.27884 0 553100 -125.27884 -125.27884 8.0601085e-05 0.0016681837 -0.00073298828 -0.00069339213 -125.27884 0 553200 -125.27884 -125.27884 1.0554559e-07 5.4125876e-07 7.8861425e-07 -1.0132362e-06 -125.27884 0 553300 -125.27884 -125.27884 2.4459088e-07 1.3309969e-07 4.1785617e-07 1.8281677e-07 -125.27884 0 553400 -125.27884 -125.27884 3.1008805e-09 3.1740681e-09 6.2427586e-09 -1.1418524e-10 -125.27884 0 553500 -125.27884 -125.27884 -1.4073233e-09 4.5557276e-09 -4.3370194e-09 -4.4406782e-09 -125.27884 0 553600 -125.27884 -125.27884 5.6506656e-09 8.3841553e-09 6.9557284e-10 7.8722685e-09 -125.27884 0 553638 -125.27884 -125.27884 7.8122564e-10 4.0831104e-09 5.5311328e-10 -2.2925468e-09 -125.27884 0 Loop time of 3.31638 on 1 procs for 1051 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.274485027 -125.278835098 -125.278835098 Force two-norm initial, final = 0.960036 1.17054e-11 Force max component initial, final = 0.932543 1.00956e-11 Final line search alpha, max atom move = 1 1.00956e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6142 | 2.6142 | 2.6142 | 0.0 | 78.83 Neigh | 0.22233 | 0.22233 | 0.22233 | 0.0 | 6.70 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 5.05 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.01748 | 0.01748 | 0.01748 | 0.0 | 0.53 Other | | 0.2948 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 553638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553638 -125.23189 -125.23189 101.52864 -31.641158 22.162506 314.06457 -125.23189 0 553700 -125.23476 -125.23476 1.2937526 1.1885181 -0.70204663 3.3947863 -125.23476 0 553800 -125.23487 -125.23487 1.3439135 3.0010377 0.14375624 0.8869465 -125.23487 0 553900 -125.23488 -125.23488 -0.47010324 -0.54192499 -0.95163496 0.083250221 -125.23488 0 554000 -125.23488 -125.23488 -0.010362669 -0.022345574 0.0034096012 -0.012152033 -125.23488 0 554100 -125.23488 -125.23488 0.015160707 0.16789065 -0.074215714 -0.048192818 -125.23488 0 554200 -125.23488 -125.23488 0.020810536 0.020637885 0.055611488 -0.013817764 -125.23488 0 554300 -125.23488 -125.23488 0.0021159999 -0.0012570938 0.0093660756 -0.001760982 -125.23488 0 554400 -125.23488 -125.23488 0.0065885172 -0.0037483834 -0.0056926513 0.029206586 -125.23488 0 554500 -125.23488 -125.23488 -2.1468111e-06 -3.3299383e-06 3.8114876e-05 -4.1225371e-05 -125.23488 0 554600 -125.23488 -125.23488 -2.7775266e-08 3.0715327e-07 -5.5157804e-07 1.6109897e-07 -125.23488 0 554700 -125.23488 -125.23488 9.9596969e-09 1.2936711e-08 3.586885e-09 1.3355495e-08 -125.23488 0 554794 -125.23488 -125.23488 2.911856e-10 -2.6370954e-10 8.0816851e-10 3.2909785e-10 -125.23488 0 Loop time of 3.67351 on 1 procs for 1156 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.23189351 -125.23487683 -125.23487683 Force two-norm initial, final = 0.799214 2.45073e-12 Force max component initial, final = 0.776487 1.99866e-12 Final line search alpha, max atom move = 1 1.99866e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8947 | 2.8947 | 2.8947 | 0.0 | 78.80 Neigh | 0.23557 | 0.23557 | 0.23557 | 0.0 | 6.41 Comm | 0.18929 | 0.18929 | 0.18929 | 0.0 | 5.15 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.04 Other | | 0.3523 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554794 -125.19903 -125.19903 76.992132 -25.323329 16.167775 240.13195 -125.19903 0 554800 -125.2002 -125.2002 -59.943492 -83.203961 -63.719591 -32.906925 -125.2002 0 554900 -125.20082 -125.20082 -1.8956943 5.8759737 -9.4395552 -2.1235014 -125.20082 0 555000 -125.20083 -125.20083 0.10325552 0.22632782 0.4083354 -0.32489666 -125.20083 0 555100 -125.20083 -125.20083 0.10416369 0.10088679 0.078863112 0.13274117 -125.20083 0 555200 -125.20083 -125.20083 0.054674501 0.044520561 0.067305846 0.052197095 -125.20083 0 555239 -125.20083 -125.20083 -4.7909454e-05 -0.00067115291 0.0002911163 0.00023630825 -125.20083 0 Loop time of 1.54811 on 1 procs for 445 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.199034651 -125.20083259 -125.20083259 Force two-norm initial, final = 0.611535 2.35849e-06 Force max component initial, final = 0.593883 1.66031e-06 Final line search alpha, max atom move = 1 1.66031e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 71.94 Neigh | 0.27011 | 0.27011 | 0.27011 | 0.0 | 17.45 Comm | 0.059237 | 0.059237 | 0.059237 | 0.0 | 3.83 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.1043 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555239 -125.17569 -125.17569 53.17992 -21.461408 11.30505 169.69612 -125.17569 0 555300 -125.17657 -125.17657 12.096283 15.72499 12.079839 8.4840217 -125.17657 0 555400 -125.1766 -125.1766 -0.51154084 0.099883872 0.70922145 -2.3437278 -125.1766 0 555500 -125.1766 -125.1766 -0.027184191 -0.045380102 -0.029689168 -0.0064833018 -125.1766 0 555600 -125.1766 -125.1766 0.00019460397 0.00071920476 -0.00076787833 0.00063248549 -125.1766 0 555700 -125.1766 -125.1766 9.7515324e-06 2.7881029e-05 -1.4012609e-05 1.5386177e-05 -125.1766 0 555770 -125.1766 -125.1766 3.4763878e-08 3.4220661e-08 6.7333638e-08 2.7373335e-09 -125.1766 0 Loop time of 1.74702 on 1 procs for 531 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.175690757 -125.176603525 -125.176603525 Force two-norm initial, final = 0.43317 2.61014e-10 Force max component initial, final = 0.419787 1.66593e-10 Final line search alpha, max atom move = 1 1.66593e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 79.57 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 9.13 Comm | 0.065044 | 0.065044 | 0.065044 | 0.0 | 3.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Other | | 0.1315 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 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 : 555770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555770 -125.16176 -125.16176 34.423017 -8.4709529 7.7903582 103.94964 -125.16176 0 555800 -125.16205 -125.16205 -5.2572577 -1.8012643 -9.6383925 -4.3321162 -125.16205 0 555900 -125.16209 -125.16209 -0.10478129 -0.011994656 0.89111145 -1.1934607 -125.16209 0 556000 -125.16209 -125.16209 0.14215882 0.37294884 0.18649625 -0.13296863 -125.16209 0 556100 -125.16209 -125.16209 -0.14444933 -0.15083416 0.28221034 -0.56472418 -125.16209 0 556200 -125.16209 -125.16209 -0.11949749 -0.079449835 -0.19173858 -0.087304043 -125.16209 0 556300 -125.16209 -125.16209 -0.0031070068 -0.0027579793 -0.0028693652 -0.003693676 -125.16209 0 556400 -125.16209 -125.16209 -0.0001670999 -0.00012740398 -0.00050463289 0.00013073716 -125.16209 0 556410 -125.16209 -125.16209 -4.9674999e-05 -6.1274422e-05 2.8178572e-05 -0.00011592915 -125.16209 0 Loop time of 2.00452 on 1 procs for 640 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.161756913 -125.16209445 -125.16209445 Force two-norm initial, final = 0.26409 5.00187e-07 Force max component initial, final = 0.257191 2.86831e-07 Final line search alpha, max atom move = 1 2.86831e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 77.41 Neigh | 0.14752 | 0.14752 | 0.14752 | 0.0 | 7.36 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 6.53 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Other | | 0.1735 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 556410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556410 -125.1571 -125.1571 11.365281 -2.7641549 2.3918338 34.468163 -125.1571 0 556500 -125.15714 -125.15714 -0.36903417 -0.15890902 -0.89764924 -0.05054425 -125.15714 0 556600 -125.15714 -125.15714 0.018363827 0.038404194 -0.043093825 0.059781112 -125.15714 0 556700 -125.15714 -125.15714 -0.0069029629 -0.022501894 -0.0069364211 0.0087294263 -125.15714 0 556800 -125.15714 -125.15714 -9.5788809e-05 -0.00031022103 -0.00030328175 0.00032613636 -125.15714 0 556900 -125.15714 -125.15714 -1.7797276e-05 -1.5175588e-05 -2.0656484e-05 -1.7559755e-05 -125.15714 0 556907 -125.15714 -125.15714 2.8230612e-06 2.9216176e-06 4.0600367e-06 1.4875294e-06 -125.15714 0 Loop time of 1.46747 on 1 procs for 497 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.157104907 -125.157143766 -125.157143766 Force two-norm initial, final = 0.0876023 1.354e-08 Force max component initial, final = 0.0852902 1.00468e-08 Final line search alpha, max atom move = 1 1.00468e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 85.05 Neigh | 0.032734 | 0.032734 | 0.032734 | 0.0 | 2.23 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 2.64 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.04 Other | | 0.1472 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 556907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556907 -125.16173 -125.16173 -9.9101374 3.7089786 -1.6114398 -31.827951 -125.16173 0 557000 -125.16177 -125.16177 -0.29947438 -0.24772282 0.15214814 -0.80284845 -125.16177 0 557100 -125.16177 -125.16177 0.16585662 0.1759847 0.2866729 0.034912255 -125.16177 0 557200 -125.16177 -125.16177 -0.022005392 -0.016002068 0.15853582 -0.20854993 -125.16177 0 557300 -125.16177 -125.16177 0.14320096 0.1789238 0.20612948 0.044549609 -125.16177 0 557400 -125.16177 -125.16177 -0.017688892 0.030059051 -0.11524991 0.032124183 -125.16177 0 557500 -125.16177 -125.16177 -0.00031701512 0.0081832026 -0.0034429261 -0.0056913218 -125.16177 0 557600 -125.16177 -125.16177 0.00561997 0.016338749 -0.013264554 0.013785714 -125.16177 0 557700 -125.16177 -125.16177 -6.8654502e-05 -0.00055592563 -6.878729e-05 0.00041874942 -125.16177 0 557800 -125.16177 -125.16177 -1.4443774e-06 -2.5242394e-06 1.5611607e-06 -3.3700536e-06 -125.16177 0 557900 -125.16177 -125.16177 -1.8520537e-08 3.6433965e-08 -1.8269401e-07 9.0698431e-08 -125.16177 0 558000 -125.16177 -125.16177 -3.232856e-10 2.7756897e-09 2.1984511e-09 -5.9439975e-09 -125.16177 0 558029 -125.16177 -125.16177 9.3084877e-10 5.4577058e-09 -1.1586611e-08 8.9214519e-09 -125.16177 0 Loop time of 3.39461 on 1 procs for 1122 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.161734651 -125.161766803 -125.161766803 Force two-norm initial, final = 0.0809792 3.89812e-11 Force max component initial, final = 0.0787601 2.86708e-11 Final line search alpha, max atom move = 1 2.86708e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9266 | 2.9266 | 2.9266 | 0.0 | 86.21 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 0.70 Comm | 0.15785 | 0.15785 | 0.15785 | 0.0 | 4.65 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.04 Other | | 0.2849 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 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 : 558029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558029 -125.17565 -125.17565 -30.224497 10.34929 -6.3199309 -94.702849 -125.17565 0 558100 -125.17595 -125.17595 -0.54991746 0.16611551 -1.1846145 -0.63125339 -125.17595 0 558200 -125.17595 -125.17595 0.066453006 -0.3334032 0.032838285 0.49992394 -125.17595 0 558300 -125.17595 -125.17595 -0.004222731 -0.011460096 -0.0082995919 0.0070914944 -125.17595 0 558312 -125.17595 -125.17595 -0.0033340629 0.001602652 -0.0063115404 -0.0052933003 -125.17595 0 Loop time of 0.994143 on 1 procs for 283 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 = -125.175651848 -125.175954625 -125.175954625 Force two-norm initial, final = 0.24124 2.67658e-05 Force max component initial, final = 0.23434 1.56163e-05 Final line search alpha, max atom move = 1 1.56163e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66284 | 0.66284 | 0.66284 | 0.0 | 66.67 Neigh | 0.20661 | 0.20661 | 0.20661 | 0.0 | 20.78 Comm | 0.045005 | 0.045005 | 0.045005 | 0.0 | 4.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.03 Other | | 0.07926 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 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 : 558312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558312 -125.19894 -125.19894 -49.635311 17.955896 -10.477899 -156.38393 -125.19894 0 558400 -125.19977 -125.19977 -3.8645322 3.8927967 -2.6293866 -12.857007 -125.19977 0 558500 -125.19978 -125.19978 -0.30913992 0.097853093 0.72053761 -1.7458105 -125.19978 0 558600 -125.19978 -125.19978 -0.049176333 -0.35617111 0.027818265 0.18082385 -125.19978 0 558700 -125.19978 -125.19978 0.12074704 0.21712293 0.034652509 0.11046568 -125.19978 0 558800 -125.19978 -125.19978 -0.0099651452 -0.0020009574 -0.016907894 -0.010986584 -125.19978 0 558900 -125.19978 -125.19978 0.022291214 0.014349067 0.030388703 0.022135872 -125.19978 0 559000 -125.19978 -125.19978 0.0011363649 0.00018395272 0.0019774692 0.0012476728 -125.19978 0 559100 -125.19978 -125.19978 0.00021631296 0.00023817625 0.00023604552 0.00017471709 -125.19978 0 559200 -125.19978 -125.19978 4.4347337e-07 -3.2373514e-06 -2.2072843e-06 6.7750559e-06 -125.19978 0 559300 -125.19978 -125.19978 2.9086301e-09 -1.5942884e-09 -4.4291122e-08 5.4611301e-08 -125.19978 0 559400 -125.19978 -125.19978 2.1593061e-09 -1.193239e-09 -1.4170577e-09 9.0882149e-09 -125.19978 0 559437 -125.19978 -125.19978 7.4405406e-10 1.3098288e-09 9.5564132e-10 -3.3307954e-11 -125.19978 0 Loop time of 3.59576 on 1 procs for 1125 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 = -125.198936416 -125.19977915 -125.19977915 Force two-norm initial, final = 0.398616 4.46357e-12 Force max component initial, final = 0.386928 3.24018e-12 Final line search alpha, max atom move = 1 3.24018e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9392 | 2.9392 | 2.9392 | 0.0 | 81.74 Neigh | 0.14265 | 0.14265 | 0.14265 | 0.0 | 3.97 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 4.11 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.04 Other | | 0.3643 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 559437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559437 -125.23175 -125.23175 -70.606222 21.736628 -15.672399 -217.88289 -125.23175 0 559500 -125.23334 -125.23334 7.020758 8.9404323 2.6618683 9.4599734 -125.23334 0 559600 -125.2334 -125.2334 0.56786323 1.2947998 4.31163 -3.9028401 -125.2334 0 559700 -125.2334 -125.2334 -0.15599879 0.44573678 -0.47060034 -0.44313282 -125.2334 0 559800 -125.2334 -125.2334 0.007104047 0.022225617 -0.023244666 0.02233119 -125.2334 0 559900 -125.2334 -125.2334 0.013932921 0.042616255 -0.0057155774 0.0048980866 -125.2334 0 560000 -125.2334 -125.2334 0.0012242129 0.00098532609 0.0047276949 -0.0020403822 -125.2334 0 560061 -125.2334 -125.2334 -0.00056480839 -0.00065440414 0.0008338176 -0.0018738386 -125.2334 0 Loop time of 2.12062 on 1 procs for 624 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.231749545 -125.2334029 -125.2334029 Force two-norm initial, final = 0.554552 1.11256e-05 Force max component initial, final = 0.538996 4.63549e-06 Final line search alpha, max atom move = 1 4.63549e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6022 | 1.6022 | 1.6022 | 0.0 | 75.56 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 12.89 Comm | 0.054364 | 0.054364 | 0.054364 | 0.0 | 2.56 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.1898 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560061 -125.27427 -125.27427 -88.077278 27.250639 -18.639224 -272.84325 -125.27427 0 560100 -125.27676 -125.27676 2.8755624 -5.1412251 16.955218 -3.1873056 -125.27676 0 560200 -125.27695 -125.27695 -1.0557753 -1.3150152 0.51431426 -2.3666251 -125.27695 0 560300 -125.27696 -125.27696 0.46117934 0.52919391 0.8124971 0.041847019 -125.27696 0 560400 -125.27696 -125.27696 -0.071369646 -0.50940788 -0.54196167 0.83726061 -125.27696 0 560500 -125.27696 -125.27696 0.0083773397 0.084969558 -0.014443511 -0.045394028 -125.27696 0 560600 -125.27696 -125.27696 -0.00025094868 0.0026560307 0.00018847176 -0.0035973485 -125.27696 0 560700 -125.27696 -125.27696 -0.0049161092 -0.0075843105 0.0011177625 -0.0082817795 -125.27696 0 560800 -125.27696 -125.27696 -3.4783307e-05 0.00029002203 0.00012026462 -0.00051463658 -125.27696 0 560900 -125.27696 -125.27696 1.3989072e-07 1.2315286e-07 7.0877635e-08 2.2564167e-07 -125.27696 0 561000 -125.27696 -125.27696 -7.4734797e-09 -9.3724488e-10 -9.9731126e-09 -1.1510082e-08 -125.27696 0 561017 -125.27696 -125.27696 -1.6603697e-09 -2.120319e-09 -3.0777148e-09 2.1692473e-10 -125.27696 0 Loop time of 3.21147 on 1 procs for 956 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 = -125.27427157 -125.276956386 -125.276956386 Force two-norm initial, final = 0.694499 9.49427e-12 Force max component initial, final = 0.674792 7.60964e-12 Final line search alpha, max atom move = 1 7.60964e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4114 | 2.4114 | 2.4114 | 0.0 | 75.09 Neigh | 0.3017 | 0.3017 | 0.3017 | 0.0 | 9.39 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 3.78 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.04 Other | | 0.3756 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561017 -125.32641 -125.32641 -106.47829 29.352679 -23.050849 -325.7367 -125.32641 0 561100 -125.33024 -125.33024 0.3605058 5.3531325 0.28226438 -4.5538795 -125.33024 0 561200 -125.3303 -125.3303 0.11721254 0.28695486 0.078644001 -0.013961225 -125.3303 0 561300 -125.3303 -125.3303 0.17058327 0.13657231 0.2312733 0.14390422 -125.3303 0 561400 -125.3303 -125.3303 -0.089574995 -0.14185271 -0.012058298 -0.11481398 -125.3303 0 561500 -125.3303 -125.3303 -0.00071790019 -0.00038978314 -0.0012385936 -0.00052532383 -125.3303 0 561600 -125.3303 -125.3303 -8.3881639e-07 7.1904635e-06 -5.0936613e-06 -4.6132514e-06 -125.3303 0 561700 -125.3303 -125.3303 -1.9636174e-08 -1.2550566e-09 -2.6244945e-08 -3.1408519e-08 -125.3303 0 561758 -125.3303 -125.3303 4.0382508e-09 2.5011139e-09 9.4681731e-09 1.454653e-10 -125.3303 0 Loop time of 2.41446 on 1 procs for 741 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 = -125.326411939 -125.330303445 -125.330303445 Force two-norm initial, final = 0.828516 2.56749e-11 Force max component initial, final = 0.805358 2.34017e-11 Final line search alpha, max atom move = 1 2.34017e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8085 | 1.8085 | 1.8085 | 0.0 | 74.90 Neigh | 0.25152 | 0.25152 | 0.25152 | 0.0 | 10.42 Comm | 0.073818 | 0.073818 | 0.073818 | 0.0 | 3.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.2795 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561758 -125.38752 -125.38752 -121.05301 32.47018 -25.834494 -369.7947 -125.38752 0 561800 -125.39234 -125.39234 -5.7773976 -3.2037325 -2.7560601 -11.3724 -125.39234 0 561900 -125.39264 -125.39264 0.13601089 0.090842503 0.71840056 -0.40121039 -125.39264 0 562000 -125.39266 -125.39266 -0.55857991 0.41152227 -0.48843577 -1.5988262 -125.39266 0 562100 -125.39266 -125.39266 -0.01604686 -0.17849334 -0.34940701 0.47975977 -125.39266 0 562200 -125.39266 -125.39266 0.021048745 0.080553833 0.050741025 -0.068148625 -125.39266 0 562300 -125.39266 -125.39266 0.089891139 -0.011115582 0.08485331 0.19593569 -125.39266 0 562400 -125.39266 -125.39266 0.00090428724 -0.019005795 0.085425426 -0.06370677 -125.39266 0 562500 -125.39266 -125.39266 0.0083855108 -0.03670643 0.024456097 0.037406866 -125.39266 0 562600 -125.39266 -125.39266 -0.00054207869 -0.00027241851 -0.0012527331 -0.00010108444 -125.39266 0 562700 -125.39266 -125.39266 -4.6740571e-05 -5.0230883e-05 -3.9030123e-05 -5.0960707e-05 -125.39266 0 562800 -125.39266 -125.39266 -2.2097818e-06 -1.5670418e-06 -3.0209775e-06 -2.041326e-06 -125.39266 0 562900 -125.39266 -125.39266 -2.2081299e-09 -1.6736123e-09 -2.2022658e-09 -2.7485116e-09 -125.39266 0 562952 -125.39266 -125.39266 -7.3375627e-10 -1.7537983e-10 -1.2090948e-09 -8.1679414e-10 -125.39266 0 Loop time of 3.75179 on 1 procs for 1194 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.387521934 -125.392659205 -125.392659205 Force two-norm initial, final = 0.940439 4.23601e-12 Force max component initial, final = 0.913955 2.98722e-12 Final line search alpha, max atom move = 1 2.98722e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.881 | 2.881 | 2.881 | 0.0 | 76.79 Neigh | 0.30257 | 0.30257 | 0.30257 | 0.0 | 8.06 Comm | 0.12854 | 0.12854 | 0.12854 | 0.0 | 3.43 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.04 Other | | 0.438 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48690 ave 48690 max 48690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48690 Ave neighs/atom = 419.741 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562952 -125.45607 -125.45607 -133.46166 31.694117 -27.917164 -404.16194 -125.45607 0 563000 -125.46202 -125.46202 -2.1616466 -5.4096608 -3.0543419 1.979063 -125.46202 0 563100 -125.46229 -125.46229 1.2762351 1.7185799 1.5460874 0.56403786 -125.46229 0 563200 -125.4623 -125.4623 -1.2679341 -2.0990207 -1.0654258 -0.63935579 -125.4623 0 563300 -125.4623 -125.4623 0.29661864 0.24615807 -0.13767502 0.78137288 -125.4623 0 563400 -125.4623 -125.4623 -0.055089646 0.28233054 -0.41149214 -0.03610734 -125.4623 0 563500 -125.4623 -125.4623 -0.13020237 0.10506968 -0.3580734 -0.13760338 -125.4623 0 563600 -125.4623 -125.4623 0.03382516 0.03556196 0.044486318 0.021427203 -125.4623 0 563700 -125.4623 -125.4623 0.0017821328 -0.0052213163 0.014244225 -0.0036765099 -125.4623 0 563800 -125.4623 -125.4623 5.3912494e-06 -1.1409825e-05 4.2791158e-06 2.3304457e-05 -125.4623 0 563900 -125.4623 -125.4623 9.7302678e-07 7.5161809e-06 -2.5095184e-07 -4.3461487e-06 -125.4623 0 563928 -125.4623 -125.4623 3.3662437e-07 1.8790471e-07 4.7944587e-07 3.4252252e-07 -125.4623 0 Loop time of 3.20833 on 1 procs for 976 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.456072495 -125.462301294 -125.462301294 Force two-norm initial, final = 1.02684 1.61844e-09 Force max component initial, final = 0.998484 1.18401e-09 Final line search alpha, max atom move = 1 1.18401e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5162 | 2.5162 | 2.5162 | 0.0 | 78.43 Neigh | 0.28073 | 0.28073 | 0.28073 | 0.0 | 8.75 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 3.14 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.04 Other | | 0.3093 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563928 -125.52891 -125.52891 -136.39232 29.607856 -26.999256 -411.78555 -125.52891 0 564000 -125.53542 -125.53542 -19.465167 -20.302694 -29.812156 -8.2806511 -125.53542 0 564100 -125.53556 -125.53556 -0.39059277 -0.59318862 -0.092505507 -0.4860842 -125.53556 0 564200 -125.53556 -125.53556 -0.14985742 -0.7288856 0.17695155 0.10236177 -125.53556 0 564300 -125.53557 -125.53557 -0.22907894 -1.0557229 -0.10691675 0.47540283 -125.53557 0 564400 -125.53557 -125.53557 -0.023395186 -0.019091212 -0.041652056 -0.009442289 -125.53557 0 564500 -125.53557 -125.53557 0.0014916997 0.020577716 0.014200488 -0.030303105 -125.53557 0 564600 -125.53557 -125.53557 0.006964035 0.0078016638 0.0047376448 0.0083527965 -125.53557 0 564700 -125.53557 -125.53557 1.7886395e-06 2.3276412e-05 2.7096878e-05 -4.5007371e-05 -125.53557 0 564800 -125.53557 -125.53557 3.9252412e-08 4.1316234e-08 5.3440174e-08 2.3000827e-08 -125.53557 0 564900 -125.53557 -125.53557 -2.6676494e-09 -3.7592855e-10 -2.9702334e-09 -4.6567863e-09 -125.53557 0 564913 -125.53557 -125.53557 -7.4536469e-10 -5.4892264e-10 -1.2827505e-09 -4.0442099e-10 -125.53557 0 Loop time of 3.23354 on 1 procs for 985 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.528911811 -125.535565479 -125.535565479 Force two-norm initial, final = 1.04598 4.24935e-12 Force max component initial, final = 1.01686 3.16642e-12 Final line search alpha, max atom move = 1 3.16642e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4677 | 2.4677 | 2.4677 | 0.0 | 76.31 Neigh | 0.32173 | 0.32173 | 0.32173 | 0.0 | 9.95 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 3.86 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.04 Other | | 0.3179 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 143 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564913 -125.60004 -125.60004 -130.76679 24.238215 -27.393881 -389.14471 -125.60004 0 565000 -125.60597 -125.60597 -10.009094 -31.195126 25.532493 -24.364648 -125.60597 0 565100 -125.60607 -125.60607 -0.48720507 -4.1686435 0.03226919 2.6747591 -125.60607 0 565200 -125.60607 -125.60607 -1.0348763 1.3383044 -0.66764691 -3.7752865 -125.60607 0 565300 -125.60607 -125.60607 -0.072803209 -0.026018404 -0.23807182 0.045680593 -125.60607 0 565400 -125.60607 -125.60607 -0.012312981 0.0053075223 -0.064374149 0.022127685 -125.60607 0 565500 -125.60607 -125.60607 -0.0020875598 -0.031104507 0.0054907834 0.019351044 -125.60607 0 565600 -125.60607 -125.60607 -0.0010635314 -0.0039300038 0.0024019652 -0.0016625554 -125.60607 0 565614 -125.60607 -125.60607 -0.00072068996 0.0062320137 -0.010372064 0.0019779808 -125.60607 0 Loop time of 2.50522 on 1 procs for 701 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.600044554 -125.606070755 -125.606070755 Force two-norm initial, final = 0.988391 3.03692e-05 Force max component initial, final = 0.960527 2.55927e-05 Final line search alpha, max atom move = 1 2.55927e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7606 | 1.7606 | 1.7606 | 0.0 | 70.28 Neigh | 0.38499 | 0.38499 | 0.38499 | 0.0 | 15.37 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 5.83 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.03 Other | | 0.2125 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565614 -125.66017 -125.66017 -111.34083 12.531284 -21.093877 -325.4599 -125.66017 0 565700 -125.66422 -125.66422 -7.7489152 -20.359196 -0.2625642 -2.6249857 -125.66422 0 565800 -125.66428 -125.66428 -0.23767201 -0.27829975 -0.49781584 0.063099574 -125.66428 0 565900 -125.66428 -125.66428 -0.13877965 -0.1724438 -0.089424014 -0.15447114 -125.66428 0 566000 -125.66428 -125.66428 0.011713272 -0.11221363 0.15690346 -0.0095500126 -125.66428 0 566100 -125.66428 -125.66428 0.07231875 0.080785006 0.13959946 -0.0034282107 -125.66428 0 566200 -125.66428 -125.66428 -0.0013563836 -3.2302227e-05 -0.0047712862 0.00073443765 -125.66428 0 566300 -125.66428 -125.66428 0.0085866822 0.010128574 0.014309413 0.0013220598 -125.66428 0 566400 -125.66428 -125.66428 -5.4863557e-06 -3.6401869e-06 -2.6780893e-06 -1.0140791e-05 -125.66428 0 566500 -125.66428 -125.66428 -3.996146e-08 -2.2506437e-08 -1.8212861e-07 8.4750668e-08 -125.66428 0 566573 -125.66428 -125.66428 2.2892109e-09 3.5830939e-09 -4.1921204e-09 7.4766592e-09 -125.66428 0 Loop time of 3.10562 on 1 procs for 959 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.660166231 -125.664280195 -125.664280195 Force two-norm initial, final = 0.824938 2.50391e-11 Force max component initial, final = 0.803006 1.84484e-11 Final line search alpha, max atom move = 1 1.84484e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3745 | 2.3745 | 2.3745 | 0.0 | 76.46 Neigh | 0.21354 | 0.21354 | 0.21354 | 0.0 | 6.88 Comm | 0.15915 | 0.15915 | 0.15915 | 0.0 | 5.12 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.04 Other | | 0.3571 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 107 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 : 566573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566573 -125.69763 -125.69763 -66.985215 2.477155 -8.4832667 -194.94953 -125.69763 0 566600 -125.69894 -125.69894 -39.062937 -26.740418 -31.798493 -58.649901 -125.69894 0 566700 -125.6991 -125.6991 -4.9484009 -6.9245618 -1.3345875 -6.5860533 -125.6991 0 566800 -125.69911 -125.69911 0.61444277 1.0766817 0.84951834 -0.082871715 -125.69911 0 566900 -125.69911 -125.69911 0.36105675 -0.0030643629 0.10656634 0.97966826 -125.69911 0 567000 -125.69911 -125.69911 -0.086483064 -0.15552317 -0.092752841 -0.011173182 -125.69911 0 567100 -125.69911 -125.69911 -0.091766781 0.003364795 -0.21699847 -0.061666669 -125.69911 0 567200 -125.69911 -125.69911 0.043317583 0.023436708 0.060840131 0.045675912 -125.69911 0 567300 -125.69911 -125.69911 0.014120388 0.013171109 -0.00036079133 0.029550845 -125.69911 0 567400 -125.69911 -125.69911 0.039065337 0.058386773 0.030018327 0.02879091 -125.69911 0 567500 -125.69911 -125.69911 0.019949506 -0.03058355 0.051366766 0.039065304 -125.69911 0 567600 -125.69911 -125.69911 0.0025848017 0.002583774 0.0042393664 0.00093126479 -125.69911 0 567700 -125.69911 -125.69911 0.00017798888 -2.7784341e-05 -0.0045358849 0.0050976359 -125.69911 0 567800 -125.69911 -125.69911 1.1016598e-05 -0.00010206164 -3.524478e-05 0.00017035622 -125.69911 0 567857 -125.69911 -125.69911 -5.437213e-08 6.1686747e-08 -3.4663495e-08 -1.9013964e-07 -125.69911 0 Loop time of 3.92546 on 1 procs for 1284 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.697633628 -125.699108676 -125.699108676 Force two-norm initial, final = 0.493653 9.35154e-10 Force max component initial, final = 0.480839 4.68998e-10 Final line search alpha, max atom move = 1 4.68998e-10 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1879 | 3.1879 | 3.1879 | 0.0 | 81.21 Neigh | 0.23217 | 0.23217 | 0.23217 | 0.0 | 5.91 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 2.61 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.04 Other | | 0.4012 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 567857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567857 -125.70251 -125.70251 -6.3902171 -9.094198 8.8971036 -18.973557 -125.70251 0 567900 -125.70253 -125.70253 -1.5668325 1.1239507 -3.5887395 -2.2357087 -125.70253 0 568000 -125.70253 -125.70253 0.1696644 0.77027319 -0.31211555 0.050835557 -125.70253 0 568100 -125.70253 -125.70253 -0.011542115 -0.052434227 -0.0086825151 0.026490396 -125.70253 0 568200 -125.70253 -125.70253 -0.0010501848 0.00018633383 -0.0026187926 -0.00071809549 -125.70253 0 568300 -125.70253 -125.70253 8.0010188e-09 3.9760248e-08 2.4630511e-08 -4.0387702e-08 -125.70253 0 568400 -125.70253 -125.70253 4.8453455e-09 5.2634142e-09 8.2101425e-09 1.0624798e-09 -125.70253 0 568500 -125.70253 -125.70253 6.2022328e-09 1.0435987e-08 5.3354882e-09 2.8352232e-09 -125.70253 0 568541 -125.70253 -125.70253 4.2945214e-10 4.643314e-10 3.8585752e-10 4.3816749e-10 -125.70253 0 Loop time of 2.10738 on 1 procs for 684 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 = -125.70251339 -125.702527584 -125.702527584 Force two-norm initial, final = 0.0574097 2.5364e-12 Force max component initial, final = 0.046789 1.14504e-12 Final line search alpha, max atom move = 1 1.14504e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7008 | 1.7008 | 1.7008 | 0.0 | 80.71 Neigh | 0.070754 | 0.070754 | 0.070754 | 0.0 | 3.36 Comm | 0.053633 | 0.053633 | 0.053633 | 0.0 | 2.55 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.04 Other | | 0.2812 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 Neighbor list builds = 25 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 : 568541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568541 -125.67327 -125.67327 56.337537 -25.16569 26.050174 168.12813 -125.67327 0 568600 -125.67427 -125.67427 1.2493204 2.7040326 -0.17646015 1.2203888 -125.67427 0 568700 -125.67429 -125.67429 -0.23347268 -0.12243948 -0.038595598 -0.53938298 -125.67429 0 568800 -125.67429 -125.67429 0.077201568 0.23779689 -0.099519838 0.093327657 -125.67429 0 568900 -125.67429 -125.67429 -0.011429053 -0.011849456 -0.010601475 -0.011836227 -125.67429 0 569000 -125.67429 -125.67429 8.6658631e-06 -3.3973805e-05 -5.332702e-05 0.00011329841 -125.67429 0 569100 -125.67429 -125.67429 -9.272502e-06 -3.1685828e-05 1.3660621e-05 -9.7922991e-06 -125.67429 0 569200 -125.67429 -125.67429 8.7980823e-07 1.3130219e-06 3.5675477e-07 9.6964808e-07 -125.67429 0 569300 -125.67429 -125.67429 -1.2537213e-09 -6.8304395e-09 1.9842964e-09 1.084979e-09 -125.67429 0 569315 -125.67429 -125.67429 -2.2120942e-09 -2.4069711e-10 1.7060538e-08 -2.3456123e-08 -125.67429 0 Loop time of 2.46409 on 1 procs for 774 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.673268071 -125.674291767 -125.674291767 Force two-norm initial, final = 0.434786 7.21782e-11 Force max component initial, final = 0.414599 5.78396e-11 Final line search alpha, max atom move = 1 5.78396e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0487 | 2.0487 | 2.0487 | 0.0 | 83.14 Neigh | 0.091845 | 0.091845 | 0.091845 | 0.0 | 3.73 Comm | 0.09028 | 0.09028 | 0.09028 | 0.0 | 3.66 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.04 Other | | 0.2322 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 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 : 569315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569315 -125.61862 -125.61862 108.49142 -37.788699 39.806005 323.45697 -125.61862 0 569400 -125.62211 -125.62211 6.2972003 9.5796412 -2.6513057 11.963265 -125.62211 0 569500 -125.62219 -125.62219 0.16834534 0.17835094 0.17146094 0.15522415 -125.62219 0 569600 -125.62219 -125.62219 -0.1800658 -0.24909817 -0.15020256 -0.14089668 -125.62219 0 569700 -125.62219 -125.62219 -0.063564718 0.61235565 -0.31315785 -0.48989195 -125.62219 0 569800 -125.62219 -125.62219 6.3487996e-05 1.7624205e-05 0.00061142081 -0.00043858103 -125.62219 0 569900 -125.62219 -125.62219 2.6157689e-06 -2.1311772e-05 8.1699434e-06 2.0989136e-05 -125.62219 0 570000 -125.62219 -125.62219 1.266869e-07 1.6043625e-08 1.3992802e-07 2.2408907e-07 -125.62219 0 570100 -125.62219 -125.62219 1.259195e-08 1.5714992e-08 2.0780806e-08 1.2800521e-09 -125.62219 0 570147 -125.62219 -125.62219 -1.992117e-09 -3.778894e-09 1.532125e-09 -3.7295821e-09 -125.62219 0 Loop time of 2.72474 on 1 procs for 832 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.618616112 -125.622189474 -125.622189474 Force two-norm initial, final = 0.829631 1.37435e-11 Force max component initial, final = 0.797755 9.32408e-12 Final line search alpha, max atom move = 1 9.32408e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0659 | 2.0659 | 2.0659 | 0.0 | 75.82 Neigh | 0.32275 | 0.32275 | 0.32275 | 0.0 | 11.85 Comm | 0.091493 | 0.091493 | 0.091493 | 0.0 | 3.36 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.04 Other | | 0.2434 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570147 -125.55141 -125.55141 143.48548 -39.904402 47.906586 422.45426 -125.55141 0 570200 -125.55677 -125.55677 6.9072463 3.7222339 -12.472854 29.472359 -125.55677 0 570300 -125.55715 -125.55715 -0.96579104 7.2567647 -1.5041716 -8.6499662 -125.55715 0 570400 -125.55715 -125.55715 0.028066964 0.019352122 -0.013702478 0.078551247 -125.55715 0 570500 -125.55715 -125.55715 0.071740944 0.51586312 0.19915735 -0.49979763 -125.55715 0 570600 -125.55715 -125.55715 -0.0019344402 -0.01532094 -0.004525651 0.01404327 -125.55715 0 570700 -125.55715 -125.55715 -0.049705702 0.021287512 -0.073118275 -0.097286344 -125.55715 0 570800 -125.55715 -125.55715 -0.029297763 -0.013629214 -0.030106388 -0.044157685 -125.55715 0 570900 -125.55715 -125.55715 0.02232007 0.01224033 0.02732985 0.027390032 -125.55715 0 571000 -125.55715 -125.55715 -3.8645044e-05 -0.00035257043 0.00063360755 -0.00039697225 -125.55715 0 571100 -125.55715 -125.55715 -2.9818502e-07 -2.7625332e-05 -1.0293378e-05 3.7024155e-05 -125.55715 0 571179 -125.55715 -125.55715 -2.6116757e-07 -3.5917888e-07 -2.1560006e-07 -2.0872375e-07 -125.55715 0 Loop time of 3.24769 on 1 procs for 1032 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.551408895 -125.55715363 -125.55715363 Force two-norm initial, final = 1.07934 1.62258e-09 Force max component initial, final = 1.04222 8.86576e-10 Final line search alpha, max atom move = 1 8.86576e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5254 | 2.5254 | 2.5254 | 0.0 | 77.76 Neigh | 0.25956 | 0.25956 | 0.25956 | 0.0 | 7.99 Comm | 0.096105 | 0.096105 | 0.096105 | 0.0 | 2.96 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.04 Other | | 0.3651 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 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 : 571179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571179 -125.48224 -125.48224 150.90648 -47.756117 47.496249 452.97929 -125.48224 0 571200 -125.48778 -125.48778 -2.3982692 8.4518261 17.561673 -33.208307 -125.48778 0 571300 -125.48865 -125.48865 -5.0898162 -1.3744807 -7.5669697 -6.327998 -125.48865 0 571400 -125.48871 -125.48871 -0.15662242 0.77097799 -0.72364217 -0.51720308 -125.48871 0 571500 -125.48871 -125.48871 -0.019018693 -0.17810032 -0.0070075998 0.12805184 -125.48871 0 571600 -125.48871 -125.48871 -0.047083877 -0.15465588 0.022767992 -0.0093637454 -125.48871 0 571700 -125.48871 -125.48871 -9.7045317e-05 -8.1731949e-05 -0.00016611777 -4.3286232e-05 -125.48871 0 571800 -125.48871 -125.48871 -9.874775e-06 -1.5914161e-05 -7.5568052e-06 -6.1533586e-06 -125.48871 0 571900 -125.48871 -125.48871 2.5233044e-08 -1.406808e-07 -2.9818024e-07 5.1456017e-07 -125.48871 0 572000 -125.48871 -125.48871 -9.0323765e-09 -1.3043109e-08 -6.2360639e-09 -7.817957e-09 -125.48871 0 572080 -125.48871 -125.48871 2.7499786e-10 9.3626155e-11 5.6424812e-10 1.671193e-10 -125.48871 0 Loop time of 2.91758 on 1 procs for 901 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.482240606 -125.488713492 -125.488713492 Force two-norm initial, final = 1.15758 1.92289e-12 Force max component initial, final = 1.11794 1.39302e-12 Final line search alpha, max atom move = 1 1.39302e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2588 | 2.2588 | 2.2588 | 0.0 | 77.42 Neigh | 0.25855 | 0.25855 | 0.25855 | 0.0 | 8.86 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 4.48 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.04 Other | | 0.2681 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572080 -125.4174 -125.4174 146.95994 -45.655885 44.155966 442.37973 -125.4174 0 572100 -125.42256 -125.42256 0.25264376 -15.184991 16.851265 -0.90834312 -125.42256 0 572200 -125.42343 -125.42343 0.43077865 -1.9773233 -1.8415593 5.1112185 -125.42343 0 572300 -125.42345 -125.42345 -0.0072213993 -0.31800525 0.94165583 -0.64531478 -125.42345 0 572400 -125.42345 -125.42345 -0.018451532 -0.024105175 -0.016356887 -0.014892534 -125.42345 0 572500 -125.42345 -125.42345 -0.018733446 -0.037597551 -0.018511307 -9.148026e-05 -125.42345 0 572600 -125.42345 -125.42345 -0.016993538 -0.020505205 -0.0099438387 -0.020531569 -125.42345 0 572700 -125.42345 -125.42345 -0.019200747 -0.0062549869 -0.025789126 -0.025558127 -125.42345 0 572800 -125.42345 -125.42345 -4.1451284e-05 0.0018481686 -0.0021190431 0.00014652062 -125.42345 0 572900 -125.42345 -125.42345 3.90717e-09 -2.6745495e-05 2.4311475e-05 2.4457406e-06 -125.42345 0 573000 -125.42345 -125.42345 -3.002997e-06 5.9021858e-07 -7.2617396e-06 -2.3374699e-06 -125.42345 0 573100 -125.42345 -125.42345 8.9881641e-08 9.0643506e-08 1.2139514e-07 5.7606273e-08 -125.42345 0 573178 -125.42345 -125.42345 -5.4803639e-10 -7.8028375e-10 -1.2082953e-09 3.4446982e-10 -125.42345 0 Loop time of 3.56917 on 1 procs for 1098 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.417399617 -125.423453099 -125.423453099 Force two-norm initial, final = 1.12927 5.2001e-12 Force max component initial, final = 1.09223 2.98432e-12 Final line search alpha, max atom move = 1 2.98432e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7193 | 2.7193 | 2.7193 | 0.0 | 76.19 Neigh | 0.35193 | 0.35193 | 0.35193 | 0.0 | 9.86 Comm | 0.18797 | 0.18797 | 0.18797 | 0.0 | 5.27 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.04 Other | | 0.3084 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573178 -125.3603 -125.3603 131.02541 -43.388984 38.660235 397.80499 -125.3603 0 573200 -125.36459 -125.36459 39.861204 69.372345 -13.972221 64.183487 -125.36459 0 573300 -125.36519 -125.36519 -4.3908162 -7.1555785 -4.0842425 -1.9326276 -125.36519 0 573400 -125.3652 -125.3652 0.036167419 0.19106642 0.017673255 -0.10023742 -125.3652 0 573500 -125.3652 -125.3652 0.33240686 0.30382422 0.29547198 0.39792438 -125.3652 0 573600 -125.3652 -125.3652 -0.10170231 -0.12382719 -0.13273823 -0.048541495 -125.3652 0 573700 -125.3652 -125.3652 -0.01336207 -0.014431593 -0.0056264943 -0.020028123 -125.3652 0 573800 -125.3652 -125.3652 -0.016546561 -0.079990767 -0.021394937 0.051746021 -125.3652 0 573900 -125.3652 -125.3652 -0.020336719 -0.012277263 -0.022573996 -0.026158897 -125.3652 0 574000 -125.3652 -125.3652 -0.0011372932 -0.0029730046 -0.0014425604 0.0010036853 -125.3652 0 574100 -125.3652 -125.3652 -0.00024085809 -0.00017609843 -0.00036271906 -0.00018375678 -125.3652 0 574200 -125.3652 -125.3652 -1.087552e-05 -1.8878176e-05 -1.6219644e-05 2.4712588e-06 -125.3652 0 574300 -125.3652 -125.3652 -5.6395305e-09 3.2535579e-08 -3.6929335e-08 -1.2524836e-08 -125.3652 0 574328 -125.3652 -125.3652 -2.6899291e-10 7.1382826e-09 -4.8081776e-09 -3.1370837e-09 -125.3652 0 Loop time of 3.6189 on 1 procs for 1150 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.360302497 -125.365203313 -125.365203313 Force two-norm initial, final = 1.01596 2.49781e-11 Force max component initial, final = 0.98258 1.76396e-11 Final line search alpha, max atom move = 1 1.76396e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.881 | 2.881 | 2.881 | 0.0 | 79.61 Neigh | 0.21505 | 0.21505 | 0.21505 | 0.0 | 5.94 Comm | 0.13949 | 0.13949 | 0.13949 | 0.0 | 3.85 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.04 Other | | 0.3816 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 574328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574328 -125.31222 -125.31222 111.56965 -37.394989 31.918123 340.18582 -125.31222 0 574400 -125.31575 -125.31575 -2.9842469 1.5870606 -3.7143444 -6.825457 -125.31575 0 574500 -125.3158 -125.3158 -0.49314686 1.6303334 -1.6186041 -1.4911699 -125.3158 0 574600 -125.3158 -125.3158 -0.056424541 -0.26439583 -0.044388319 0.13951052 -125.3158 0 574700 -125.31581 -125.31581 0.034116365 -0.078735011 -0.03197031 0.21305441 -125.31581 0 574800 -125.31581 -125.31581 -0.023020773 -0.021659192 -0.053487718 0.0060845916 -125.31581 0 574900 -125.31581 -125.31581 -0.023523761 -0.012062673 -0.074066305 0.015557697 -125.31581 0 575000 -125.31581 -125.31581 -0.040652489 -0.0858838 -0.020850011 -0.015223655 -125.31581 0 575100 -125.31581 -125.31581 -0.0058554379 -0.0022203417 -0.0083175847 -0.0070283875 -125.31581 0 575200 -125.31581 -125.31581 -0.00029395749 -0.0001914005 -0.00040957071 -0.00028090124 -125.31581 0 575300 -125.31581 -125.31581 -1.1482208e-05 -8.1273854e-06 -2.8060979e-05 1.7417404e-06 -125.31581 0 575400 -125.31581 -125.31581 2.3056861e-11 -1.0813749e-08 2.255075e-08 -1.1667831e-08 -125.31581 0 575500 -125.31581 -125.31581 -3.4372738e-08 -3.5320244e-08 -1.1361511e-09 -6.666182e-08 -125.31581 0 575525 -125.31581 -125.31581 -1.4101515e-09 2.6782217e-09 -2.8578152e-09 -4.050861e-09 -125.31581 0 Loop time of 3.83806 on 1 procs for 1197 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.312217075 -125.31580547 -125.31580547 Force two-norm initial, final = 0.868508 1.57368e-11 Force max component initial, final = 0.840577 1.00092e-11 Final line search alpha, max atom move = 1 1.00092e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0086 | 3.0086 | 3.0086 | 0.0 | 78.39 Neigh | 0.26321 | 0.26321 | 0.26321 | 0.0 | 6.86 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 3.25 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.04 Other | | 0.4398 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 109 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 : 575525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575525 -125.27375 -125.27375 89.536384 -30.787801 25.427793 273.96916 -125.27375 0 575600 -125.27605 -125.27605 -2.0504144 0.18907692 0.93183563 -7.2721557 -125.27605 0 575700 -125.2761 -125.2761 0.93952038 2.4110393 -0.69494121 1.102463 -125.2761 0 575800 -125.2761 -125.2761 0.11273179 -0.21368906 0.38398315 0.16790128 -125.2761 0 575900 -125.2761 -125.2761 0.01366801 0.019276044 0.019832436 0.0018955508 -125.2761 0 576000 -125.2761 -125.2761 -0.053435148 -0.084445134 -0.018647448 -0.057212862 -125.2761 0 576100 -125.2761 -125.2761 -0.0054813535 0.0087972746 -0.0054746484 -0.019766687 -125.2761 0 576200 -125.2761 -125.2761 -8.5399861e-05 -6.2183794e-05 -0.00017713116 -1.688463e-05 -125.2761 0 576300 -125.2761 -125.2761 1.6051038e-07 1.7528008e-07 1.4114663e-07 1.6510444e-07 -125.2761 0 Loop time of 2.61489 on 1 procs for 775 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 = -125.273752755 -125.276101667 -125.276101667 Force two-norm initial, final = 0.699573 6.91853e-10 Force max component initial, final = 0.677184 4.33383e-10 Final line search alpha, max atom move = 1 4.33383e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9715 | 1.9715 | 1.9715 | 0.0 | 75.39 Neigh | 0.2669 | 0.2669 | 0.2669 | 0.0 | 10.21 Comm | 0.10967 | 0.10967 | 0.10967 | 0.0 | 4.19 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.04 Other | | 0.2657 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 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 : 576300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576300 -125.24498 -125.24498 68.145495 -24.056425 19.177065 209.31585 -125.24498 0 576400 -125.24632 -125.24632 1.8916901 -0.16501976 2.2256459 3.6144441 -125.24632 0 576500 -125.24633 -125.24633 0.090267466 -0.083236837 0.089012227 0.26502701 -125.24633 0 576600 -125.24633 -125.24633 -0.029369416 0.080023294 -0.13377326 -0.034358284 -125.24633 0 576700 -125.24633 -125.24633 0.0082877154 0.0041298421 0.011917104 0.0088161996 -125.24633 0 576800 -125.24633 -125.24633 0.00018238401 0.0028836783 0.0017108607 -0.004047387 -125.24633 0 576900 -125.24633 -125.24633 -0.00033145432 0.00026267181 -0.00038978506 -0.00086724971 -125.24633 0 577000 -125.24633 -125.24633 -1.6501254e-05 -1.8328547e-05 -1.234246e-05 -1.8832754e-05 -125.24633 0 577100 -125.24633 -125.24633 -2.3483202e-07 -2.9061598e-07 -2.102557e-07 -2.0362437e-07 -125.24633 0 577200 -125.24633 -125.24633 4.231253e-10 5.2877164e-10 3.3922278e-10 4.0138148e-10 -125.24633 0 577236 -125.24633 -125.24633 1.459174e-09 2.963653e-10 2.2300041e-09 1.8511526e-09 -125.24633 0 Loop time of 2.8929 on 1 procs for 936 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 = -125.244981065 -125.246328438 -125.246328438 Force two-norm initial, final = 0.534141 8.51892e-12 Force max component initial, final = 0.517518 5.51459e-12 Final line search alpha, max atom move = 1 5.51459e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2449 | 2.2449 | 2.2449 | 0.0 | 77.60 Neigh | 0.13071 | 0.13071 | 0.13071 | 0.0 | 4.52 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 3.83 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.017243 | 0.017243 | 0.017243 | 0.0 | 0.60 Other | | 0.3891 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 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 : 577236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577236 -125.22593 -125.22593 43.932252 -18.034347 12.734442 137.09666 -125.22593 0 577300 -125.22651 -125.22651 0.62146488 2.2884193 1.6808394 -2.1048641 -125.22651 0 577400 -125.22653 -125.22653 -0.85389071 -0.33010867 -1.404276 -0.82728747 -125.22653 0 577500 -125.22653 -125.22653 -0.027669777 0.19117312 -0.45005703 0.17587457 -125.22653 0 577600 -125.22653 -125.22653 -0.0031870023 0.0052928484 -0.012812655 -0.0020412006 -125.22653 0 577700 -125.22653 -125.22653 -1.0471691e-06 5.8783182e-07 -3.3651089e-06 -3.6423035e-07 -125.22653 0 577800 -125.22653 -125.22653 1.2962732e-07 1.9607353e-07 8.6653233e-08 1.0615519e-07 -125.22653 0 577838 -125.22653 -125.22653 5.7686414e-09 1.1600511e-08 1.6728209e-09 4.0325928e-09 -125.22653 0 Loop time of 1.98577 on 1 procs for 602 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.225932867 -125.226528936 -125.226528936 Force two-norm initial, final = 0.35071 3.74703e-11 Force max component initial, final = 0.339034 2.86921e-11 Final line search alpha, max atom move = 1 2.86921e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5608 | 1.5608 | 1.5608 | 0.0 | 78.60 Neigh | 0.14938 | 0.14938 | 0.14938 | 0.0 | 7.52 Comm | 0.061876 | 0.061876 | 0.061876 | 0.0 | 3.12 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.04 Other | | 0.2129 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 577838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577838 -125.21645 -125.21645 22.691027 -6.3904014 6.1455954 68.317887 -125.21645 0 577900 -125.21659 -125.21659 -0.76679013 -0.70992723 -1.0996939 -0.49074929 -125.21659 0 578000 -125.2166 -125.2166 -0.040259355 -0.099212184 0.048938127 -0.07050401 -125.2166 0 578100 -125.2166 -125.2166 -0.13704896 -0.012407575 -0.12499421 -0.2737451 -125.2166 0 578200 -125.2166 -125.2166 -0.12673253 -0.25131936 -0.0897791 -0.03909913 -125.2166 0 578300 -125.2166 -125.2166 0.00049954901 -0.001481367 0.00083000307 0.0021500109 -125.2166 0 578375 -125.2166 -125.2166 8.1409211e-06 4.1109005e-05 -3.8531776e-05 2.1845534e-05 -125.2166 0 Loop time of 1.63299 on 1 procs for 537 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 = -125.216447318 -125.216598598 -125.216598598 Force two-norm initial, final = 0.174046 1.76761e-07 Force max component initial, final = 0.168971 1.01683e-07 Final line search alpha, max atom move = 1 1.01683e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3239 | 1.3239 | 1.3239 | 0.0 | 81.07 Neigh | 0.048267 | 0.048267 | 0.048267 | 0.0 | 2.96 Comm | 0.061946 | 0.061946 | 0.061946 | 0.0 | 3.79 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.04 Other | | 0.1981 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578375 -125.21648 -125.21648 -0.059405235 -0.65939438 0.61757067 -0.13639199 -125.21648 0 578400 -125.21648 -125.21648 -0.0041117679 -0.0042860277 -0.0036821269 -0.004367149 -125.21648 0 578500 -125.21648 -125.21648 -6.3675746e-06 -9.4051713e-06 -5.7686749e-06 -3.9288777e-06 -125.21648 0 578508 -125.21648 -125.21648 -5.0371162e-06 -8.0904578e-05 7.4971978e-05 -9.1787488e-06 -125.21648 0 Loop time of 0.385002 on 1 procs for 133 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.216484677 -125.216484711 -125.216484711 Force two-norm initial, final = 0.00234234 2.74156e-07 Force max component initial, final = 0.001631 2.00116e-07 Final line search alpha, max atom move = 1 2.00116e-07 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32136 | 0.32136 | 0.32136 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026729 | 0.026729 | 0.026729 | 0.0 | 6.94 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Other | | 0.03669 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 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 : 578508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578508 -125.22606 -125.22606 -19.794218 9.4805874 -5.5950119 -63.268231 -125.22606 0 578600 -125.2262 -125.2262 -0.16113016 0.35496429 -0.58768873 -0.25066604 -125.2262 0 578700 -125.2262 -125.2262 0.27620135 0.31641214 0.35868345 0.15350846 -125.2262 0 578800 -125.2262 -125.2262 0.097914824 0.06301424 0.088340766 0.14238947 -125.2262 0 578900 -125.2262 -125.2262 0.015634826 0.030119387 0.016122272 0.00066281961 -125.2262 0 579000 -125.2262 -125.2262 -0.00024870587 -0.00026771124 -0.00023650523 -0.00024190115 -125.2262 0 579100 -125.2262 -125.2262 1.2982052e-05 9.5663368e-06 7.5346227e-06 2.1845197e-05 -125.2262 0 579128 -125.2262 -125.2262 2.7995128e-06 1.4266439e-05 -1.1434961e-05 5.5670601e-06 -125.2262 0 Loop time of 1.9236 on 1 procs for 620 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.226060394 -125.226196242 -125.226196242 Force two-norm initial, final = 0.162256 4.7322e-08 Force max component initial, final = 0.156493 3.52851e-08 Final line search alpha, max atom move = 1 3.52851e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 77.46 Neigh | 0.089421 | 0.089421 | 0.089421 | 0.0 | 4.65 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 2.66 Output | 0.015597 | 0.015597 | 0.015597 | 0.0 | 0.81 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.04 Other | | 0.2767 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 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 : 579128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579128 -125.24521 -125.24521 -41.836422 15.557015 -12.574257 -128.49202 -125.24521 0 579200 -125.24575 -125.24575 0.32762562 0.17143963 -1.3980766 2.2095138 -125.24575 0 579300 -125.24577 -125.24577 -0.40043948 -0.10065582 -0.33428875 -0.76637385 -125.24577 0 579400 -125.24577 -125.24577 -0.2775966 -0.56150845 -0.0043808668 -0.26690049 -125.24577 0 579500 -125.24577 -125.24577 -0.016010486 0.081637705 -0.25089932 0.12123015 -125.24577 0 579600 -125.24577 -125.24577 6.9640174e-05 0.00016682982 0.00022973597 -0.00018764527 -125.24577 0 579700 -125.24577 -125.24577 0.0001175992 0.00017131396 -1.1118715e-05 0.00019260236 -125.24577 0 579800 -125.24577 -125.24577 8.5686278e-06 2.5549191e-05 -7.0942013e-05 7.1098705e-05 -125.24577 0 579900 -125.24577 -125.24577 5.3934047e-08 -2.0191591e-07 7.6173359e-07 -3.9801554e-07 -125.24577 0 580000 -125.24577 -125.24577 5.9513257e-10 6.0350727e-10 2.7010027e-09 -1.5191122e-09 -125.24577 0 580030 -125.24577 -125.24577 4.1759226e-09 -2.9475982e-10 -1.1243045e-10 1.2934958e-08 -125.24577 0 Loop time of 2.78786 on 1 procs for 902 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.245210207 -125.245767518 -125.245767518 Force two-norm initial, final = 0.32836 3.23512e-11 Force max component initial, final = 0.317802 3.19923e-11 Final line search alpha, max atom move = 1 3.19923e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3083 | 2.3083 | 2.3083 | 0.0 | 82.80 Neigh | 0.11248 | 0.11248 | 0.11248 | 0.0 | 4.03 Comm | 0.083094 | 0.083094 | 0.083094 | 0.0 | 2.98 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.04 Other | | 0.2827 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 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 : 580030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580030 -125.27401 -125.27401 -60.795479 21.727156 -16.72497 -187.38862 -125.27401 0 580100 -125.27519 -125.27519 9.6287193 23.877813 3.2164065 1.7919384 -125.27519 0 580200 -125.27525 -125.27525 0.0054783713 0.13937007 0.09824429 -0.22117924 -125.27525 0 580300 -125.27525 -125.27525 0.13267445 0.13801857 0.062030065 0.1979747 -125.27525 0 580400 -125.27525 -125.27525 0.039429497 0.078563423 0.27443956 -0.23471449 -125.27525 0 580500 -125.27525 -125.27525 0.085508008 0.073177965 0.034073337 0.14927272 -125.27525 0 580600 -125.27525 -125.27525 0.017037625 0.028404049 0.06258572 -0.039876894 -125.27525 0 580700 -125.27525 -125.27525 0.023712052 0.019259187 0.0029294249 0.048947545 -125.27525 0 580800 -125.27525 -125.27525 4.6420237e-05 6.7311076e-05 4.9524045e-05 2.2425591e-05 -125.27525 0 580900 -125.27525 -125.27525 1.9995834e-07 8.1483754e-07 7.1612699e-07 -9.310895e-07 -125.27525 0 581000 -125.27525 -125.27525 1.8414656e-07 2.4607299e-08 2.1428392e-07 3.1354845e-07 -125.27525 0 581063 -125.27525 -125.27525 -3.7701818e-10 8.0715749e-10 -3.8632368e-10 -1.5518883e-09 -125.27525 0 Loop time of 3.32237 on 1 procs for 1033 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.274011329 -125.275250828 -125.275250828 Force two-norm initial, final = 0.478495 6.6482e-12 Force max component initial, final = 0.463406 3.8378e-12 Final line search alpha, max atom move = 1 3.8378e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7042 | 2.7042 | 2.7042 | 0.0 | 81.39 Neigh | 0.196 | 0.196 | 0.196 | 0.0 | 5.90 Comm | 0.099218 | 0.099218 | 0.099218 | 0.0 | 2.99 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.04 Other | | 0.3215 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 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 : 581063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581063 -125.31251 -125.31251 -80.204028 26.766135 -22.326423 -245.0518 -125.31251 0 581100 -125.31452 -125.31452 5.6952033 0.29967109 24.042147 -7.2562079 -125.31452 0 581200 -125.31466 -125.31466 -2.7960905 -0.61304563 -5.5537052 -2.2215207 -125.31466 0 581300 -125.31467 -125.31467 -0.63936013 -2.2588922 0.65644638 -0.31563459 -125.31467 0 581400 -125.31467 -125.31467 0.11562915 0.48189461 0.14848463 -0.2834918 -125.31467 0 581500 -125.31467 -125.31467 -1.1684868e-05 5.7440238e-05 -0.0015298627 0.0014373679 -125.31467 0 581600 -125.31467 -125.31467 -6.877459e-05 -0.00011989958 7.681292e-05 -0.00016323711 -125.31467 0 581700 -125.31467 -125.31467 -6.6943718e-07 -1.6935863e-06 2.9992933e-06 -3.3140185e-06 -125.31467 0 581800 -125.31467 -125.31467 -1.2379226e-08 4.4209318e-07 -3.3348229e-07 -1.4574857e-07 -125.31467 0 581900 -125.31467 -125.31467 1.6181357e-08 1.4844963e-08 1.2586961e-08 2.1112146e-08 -125.31467 0 581949 -125.31467 -125.31467 9.4660503e-10 1.2771303e-09 5.6883538e-10 9.9384939e-10 -125.31467 0 Loop time of 2.84761 on 1 procs for 886 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.312514445 -125.314665952 -125.314665952 Force two-norm initial, final = 0.625403 8.69378e-12 Force max component initial, final = 0.605878 3.15667e-12 Final line search alpha, max atom move = 1 3.15667e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1845 | 2.1845 | 2.1845 | 0.0 | 76.71 Neigh | 0.23623 | 0.23623 | 0.23623 | 0.0 | 8.30 Comm | 0.091424 | 0.091424 | 0.091424 | 0.0 | 3.21 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.04 Other | | 0.3342 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581949 -125.36058 -125.36058 -97.095646 33.39926 -27.079114 -297.60708 -125.36058 0 582000 -125.36366 -125.36366 -20.439479 4.241962 -67.283147 1.7227467 -125.36366 0 582100 -125.36381 -125.36381 -1.9421784 -0.68906767 -2.8143323 -2.3231353 -125.36381 0 582200 -125.36382 -125.36382 1.095117 1.3252971 0.43169015 1.5283638 -125.36382 0 582300 -125.36382 -125.36382 -0.083518914 -0.11516391 -0.10503578 -0.030357055 -125.36382 0 582400 -125.36382 -125.36382 0.0098823138 0.017382099 0.0098503155 0.0024145271 -125.36382 0 582500 -125.36382 -125.36382 -0.0063560282 -0.0064802557 -0.0067845181 -0.0058033108 -125.36382 0 582600 -125.36382 -125.36382 0.0075198748 0.0022651524 0.0025191361 0.017775336 -125.36382 0 582700 -125.36382 -125.36382 -7.4362989e-06 -7.9577825e-05 5.7200699e-05 6.8228898e-08 -125.36382 0 582800 -125.36382 -125.36382 -1.1468526e-09 1.5157942e-07 -1.2324706e-07 -3.1772918e-08 -125.36382 0 582852 -125.36382 -125.36382 6.578191e-09 8.4901363e-09 5.7470418e-09 5.4973948e-09 -125.36382 0 Loop time of 2.93708 on 1 procs for 903 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 = -125.360579547 -125.363823874 -125.363823874 Force two-norm initial, final = 0.759786 3.16705e-11 Force max component initial, final = 0.735618 2.09776e-11 Final line search alpha, max atom move = 1 2.09776e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2564 | 2.2564 | 2.2564 | 0.0 | 76.82 Neigh | 0.21307 | 0.21307 | 0.21307 | 0.0 | 7.25 Comm | 0.12245 | 0.12245 | 0.12245 | 0.0 | 4.17 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.04 Other | | 0.3438 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582852 -125.41747 -125.41747 -111.65422 36.922227 -31.101174 -340.78371 -125.41747 0 582900 -125.42164 -125.42164 -5.3607813 33.128434 8.139043 -57.349821 -125.42164 0 583000 -125.42183 -125.42183 0.23040945 -0.37482259 -0.45287561 1.5189266 -125.42183 0 583100 -125.42185 -125.42185 -0.51679122 -1.7196711 -0.11509238 0.28438985 -125.42185 0 583200 -125.42185 -125.42185 0.01944094 0.036017843 0.01105747 0.011247508 -125.42185 0 583300 -125.42185 -125.42185 -0.079144092 -0.078250594 -0.023271063 -0.13591062 -125.42185 0 583400 -125.42185 -125.42185 -0.02670654 -0.033665532 -0.023718548 -0.022735539 -125.42185 0 583500 -125.42185 -125.42185 0.00083364216 0.0029652527 0.0095127863 -0.0099771124 -125.42185 0 583600 -125.42185 -125.42185 0.0066825727 -0.0016919618 0.019978565 0.0017611149 -125.42185 0 583700 -125.42185 -125.42185 0.00033159773 -0.00054418373 4.6777178e-05 0.0014921997 -125.42185 0 583749 -125.42185 -125.42185 -2.7507461e-05 -6.5472486e-05 -5.1013824e-05 3.3963927e-05 -125.42185 0 Loop time of 3.00578 on 1 procs for 897 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 = -125.417471933 -125.421848949 -125.421848949 Force two-norm initial, final = 0.86991 3.01421e-07 Force max component initial, final = 0.842064 1.61707e-07 Final line search alpha, max atom move = 1 1.61707e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2755 | 2.2755 | 2.2755 | 0.0 | 75.71 Neigh | 0.32592 | 0.32592 | 0.32592 | 0.0 | 10.84 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 4.34 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.04 Other | | 0.2726 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583749 -125.48155 -125.48155 -123.84877 38.701988 -33.950953 -376.29735 -125.48155 0 583800 -125.48676 -125.48676 -36.830251 -48.799676 -30.515604 -31.175473 -125.48676 0 583900 -125.48691 -125.48691 0.39767347 -0.070225477 2.8690573 -1.6058114 -125.48691 0 584000 -125.48691 -125.48691 -0.021437411 0.065812271 -0.34336116 0.21323665 -125.48691 0 584100 -125.48692 -125.48692 -0.0027155929 -0.0001687657 0.0016883022 -0.0096663152 -125.48692 0 584200 -125.48692 -125.48692 0.00010395707 0.0032003062 -0.0016283984 -0.0012600366 -125.48692 0 584300 -125.48692 -125.48692 -1.7122381e-05 2.6096222e-05 -8.8793908e-05 1.1330543e-05 -125.48692 0 584400 -125.48692 -125.48692 1.6491116e-05 2.7668313e-05 1.9218049e-05 2.586985e-06 -125.48692 0 584500 -125.48692 -125.48692 1.9742206e-07 9.4720747e-08 4.9966307e-08 4.4757913e-07 -125.48692 0 584529 -125.48692 -125.48692 -7.3509654e-09 -7.3729639e-09 -8.06779e-09 -6.6121423e-09 -125.48692 0 Loop time of 2.60902 on 1 procs for 780 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 = -125.481548242 -125.486915124 -125.486915124 Force two-norm initial, final = 0.959621 4.52254e-11 Force max component initial, final = 0.929467 1.99207e-11 Final line search alpha, max atom move = 1 1.99207e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0745 | 2.0745 | 2.0745 | 0.0 | 79.51 Neigh | 0.21099 | 0.21099 | 0.21099 | 0.0 | 8.09 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 4.15 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.04 Other | | 0.2142 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 97 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 : 584529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584529 -125.54953 -125.54953 -130.00082 37.278701 -40.2935 -386.98767 -125.54953 0 584600 -125.55512 -125.55512 -19.221384 -14.802446 -16.484476 -26.377229 -125.55512 0 584700 -125.55532 -125.55532 -0.38726298 -2.4685708 2.6993227 -1.3925409 -125.55532 0 584800 -125.55532 -125.55532 -0.26757923 0.06566266 -0.40228633 -0.46611402 -125.55532 0 584900 -125.55532 -125.55532 1.4032604 1.2687667 0.48822641 2.4527882 -125.55532 0 585000 -125.55532 -125.55532 0.48769234 0.45006289 0.17912847 0.83388566 -125.55532 0 585100 -125.55532 -125.55532 0.090632907 0.15144781 0.077107502 0.043343405 -125.55532 0 585200 -125.55532 -125.55532 -0.00039107861 0.0010048309 -0.00089746449 -0.0012806022 -125.55532 0 585300 -125.55532 -125.55532 -6.8082463e-05 -7.2160878e-05 -7.6383033e-05 -5.5703479e-05 -125.55532 0 585400 -125.55532 -125.55532 1.4403234e-09 7.4522212e-10 3.399395e-09 1.763531e-10 -125.55532 0 585500 -125.55532 -125.55532 -7.629567e-10 2.6959783e-09 5.4502423e-09 -1.0435091e-08 -125.55532 0 585515 -125.55532 -125.55532 1.9006363e-10 -5.7608522e-10 5.1148759e-12 1.1411612e-09 -125.55532 0 Loop time of 3.56236 on 1 procs for 986 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.549526057 -125.555323068 -125.555323068 Force two-norm initial, final = 0.987675 5.25696e-12 Force max component initial, final = 0.955486 2.81773e-12 Final line search alpha, max atom move = 1 2.81773e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6558 | 2.6558 | 2.6558 | 0.0 | 74.55 Neigh | 0.32791 | 0.32791 | 0.32791 | 0.0 | 9.20 Comm | 0.14899 | 0.14899 | 0.14899 | 0.0 | 4.18 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.04 Other | | 0.4279 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585515 -125.61541 -125.61541 -123.33118 35.137738 -41.848981 -363.28229 -125.61541 0 585600 -125.62043 -125.62043 -17.900013 -2.4369581 -21.772362 -29.490718 -125.62043 0 585700 -125.6206 -125.6206 -1.3112828 -2.4574257 -1.4041353 -0.072287275 -125.6206 0 585800 -125.6206 -125.6206 0.022221659 0.46661351 -0.32127036 -0.078678179 -125.6206 0 585900 -125.6206 -125.6206 0.31635797 0.075123867 0.30941414 0.56453591 -125.6206 0 586000 -125.6206 -125.6206 -0.21551843 0.098441066 -0.47864782 -0.26634855 -125.6206 0 586100 -125.6206 -125.6206 0.01948486 0.067959822 0.028126783 -0.037632024 -125.6206 0 586200 -125.6206 -125.6206 0.046552809 0.034485017 0.076859091 0.028314321 -125.6206 0 586300 -125.6206 -125.6206 -0.0039600311 -0.0028656462 -0.0030725773 -0.0059418698 -125.6206 0 586400 -125.6206 -125.6206 -0.00025671625 -0.00012957043 -1.1210867e-05 -0.00062936747 -125.6206 0 586500 -125.6206 -125.6206 -0.00023845013 -0.00048417763 -0.0003658086 0.00013463584 -125.6206 0 586600 -125.6206 -125.6206 -1.2082631e-07 -2.3241142e-07 2.6546625e-07 -3.9553377e-07 -125.6206 0 586700 -125.6206 -125.6206 -1.0292492e-08 -1.0667378e-08 -2.7488614e-08 7.2785153e-09 -125.6206 0 586739 -125.6206 -125.6206 -4.3713539e-10 -5.8017657e-10 -3.3962767e-10 -3.9160193e-10 -125.6206 0 Loop time of 4.27748 on 1 procs for 1224 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.615409207 -125.620603448 -125.620603448 Force two-norm initial, final = 0.928511 4.45787e-12 Force max component initial, final = 0.896586 1.43113e-12 Final line search alpha, max atom move = 1 1.43113e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4541 | 3.4541 | 3.4541 | 0.0 | 80.75 Neigh | 0.32018 | 0.32018 | 0.32018 | 0.0 | 7.49 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 3.17 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.01 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.04 Other | | 0.3655 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586739 -125.66989 -125.66989 -100.24362 29.972672 -35.784621 -294.9189 -125.66989 0 586800 -125.67313 -125.67313 -6.8347768 -4.2611019 -2.2125402 -14.030688 -125.67313 0 586900 -125.67326 -125.67326 -10.286165 -20.271008 -9.6495089 -0.93797828 -125.67326 0 587000 -125.67327 -125.67327 -0.045002245 0.094917686 -0.22610712 -0.0038173015 -125.67327 0 587100 -125.67327 -125.67327 0.05629462 -0.42458823 0.47965976 0.11381233 -125.67327 0 587200 -125.67327 -125.67327 0.030162523 0.03562493 0.016002451 0.038860187 -125.67327 0 587300 -125.67327 -125.67327 0.051042637 0.066376411 0.016048978 0.070702521 -125.67327 0 587400 -125.67327 -125.67327 -0.019533433 -0.052366166 -0.029188597 0.022954464 -125.67327 0 587500 -125.67327 -125.67327 -0.047645061 -0.029415616 -0.071650952 -0.041868614 -125.67327 0 587600 -125.67327 -125.67327 0.0016109431 0.00139668 0.002672333 0.00076381621 -125.67327 0 587700 -125.67327 -125.67327 3.4790158e-05 5.7143713e-05 -7.6439049e-05 0.00012366581 -125.67327 0 587800 -125.67327 -125.67327 4.6681036e-08 4.7571979e-08 4.5410393e-08 4.7060736e-08 -125.67327 0 587900 -125.67327 -125.67327 7.8578284e-09 2.6812e-10 -7.3030909e-09 3.0608456e-08 -125.67327 0 587902 -125.67327 -125.67327 3.0822553e-08 8.015786e-09 6.0836089e-08 2.3615784e-08 -125.67327 0 Loop time of 4.15438 on 1 procs for 1163 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.669889173 -125.67327497 -125.67327497 Force two-norm initial, final = 0.754516 1.63638e-10 Force max component initial, final = 0.727588 1.50054e-10 Final line search alpha, max atom move = 1 1.50054e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2775 | 3.2775 | 3.2775 | 0.0 | 78.89 Neigh | 0.33495 | 0.33495 | 0.33495 | 0.0 | 8.06 Comm | 0.15319 | 0.15319 | 0.15319 | 0.0 | 3.69 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.04 Other | | 0.3868 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 156 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587902 -125.70134 -125.70134 -54.957254 23.17496 -24.522146 -163.52458 -125.70134 0 588000 -125.70237 -125.70237 -5.8275959 -5.0229821 -8.0095907 -4.4502149 -125.70237 0 588100 -125.70239 -125.70239 -0.83833538 -1.4154709 -0.55527455 -0.54426066 -125.70239 0 588200 -125.70239 -125.70239 -0.060452305 -0.19693975 0.29295844 -0.27737561 -125.70239 0 588300 -125.70239 -125.70239 -0.00049141881 -0.0014270791 0.00058543171 -0.00063260902 -125.70239 0 588400 -125.70239 -125.70239 -9.6088641e-05 -0.00010087508 -0.00019564696 8.2561147e-06 -125.70239 0 588460 -125.70239 -125.70239 -6.6716752e-07 -8.2551291e-07 -7.2207662e-07 -4.5391302e-07 -125.70239 0 Loop time of 2.05722 on 1 procs for 558 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 = -125.70134231 -125.702388052 -125.702388052 Force two-norm initial, final = 0.422084 3.84673e-09 Force max component initial, final = 0.403308 2.03548e-09 Final line search alpha, max atom move = 1 2.03548e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 73.92 Neigh | 0.2494 | 0.2494 | 0.2494 | 0.0 | 12.12 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 5.44 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.1742 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 588460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588460 -125.69997 -125.69997 4.9607861 11.081759 -9.1083446 12.908944 -125.69997 0 588500 -125.69997 -125.69997 0.15150702 0.071820289 0.13655835 0.24614243 -125.69997 0 588600 -125.69997 -125.69997 -0.035656221 -0.019602189 -0.025510027 -0.061856446 -125.69997 0 588700 -125.69997 -125.69997 -0.14061368 -0.066114029 -0.091432472 -0.26429452 -125.69997 0 588800 -125.69997 -125.69997 -0.024787513 -0.031676929 -0.045211902 0.0025262906 -125.69997 0 588900 -125.69997 -125.69997 0.0024341605 0.03897121 -0.01212918 -0.019539549 -125.69997 0 589000 -125.69997 -125.69997 -0.00035129536 -0.00053164011 0.0022638823 -0.0027861282 -125.69997 0 589100 -125.69997 -125.69997 3.5384373e-06 -5.5091921e-05 -1.2527668e-05 7.8234901e-05 -125.69997 0 589200 -125.69997 -125.69997 6.0218148e-07 5.6125378e-07 6.7658581e-07 5.6870485e-07 -125.69997 0 589300 -125.69997 -125.69997 3.5870404e-09 1.1466517e-08 6.9437191e-09 -7.649115e-09 -125.69997 0 589342 -125.69997 -125.69997 2.7250099e-10 2.4927591e-10 4.7022579e-10 9.800126e-11 -125.69997 0 Loop time of 2.89095 on 1 procs for 882 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.699968398 -125.699974781 -125.699974781 Force two-norm initial, final = 0.0481272 4.25504e-12 Force max component initial, final = 0.031833 1.15959e-12 Final line search alpha, max atom move = 1 1.15959e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4166 | 2.4166 | 2.4166 | 0.0 | 83.59 Neigh | 0.0063851 | 0.0063851 | 0.0063851 | 0.0 | 0.22 Comm | 0.08957 | 0.08957 | 0.08957 | 0.0 | 3.10 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.04 Other | | 0.3769 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 589342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589342 -125.66451 -125.66451 71.304595 -0.55361733 9.1736117 205.29379 -125.66451 0 589400 -125.66593 -125.66593 -10.688806 -10.225507 -18.50425 -3.3366615 -125.66593 0 589500 -125.66598 -125.66598 -0.16572412 -0.22225619 -0.14350792 -0.13140823 -125.66598 0 589600 -125.66598 -125.66598 -0.31146557 -0.038486158 -0.60268619 -0.29322437 -125.66598 0 589700 -125.66598 -125.66598 0.034266443 -0.066225585 0.21207383 -0.043048916 -125.66598 0 589800 -125.66598 -125.66598 0.012582576 0.011433612 0.014788439 0.011525677 -125.66598 0 589900 -125.66598 -125.66598 -0.0057965346 -0.012739713 0.011529769 -0.01617966 -125.66598 0 590000 -125.66598 -125.66598 -7.7639128e-05 0.0027995152 -0.005081357 0.0020489243 -125.66598 0 590100 -125.66598 -125.66598 -0.00037957106 0.0015182591 -0.0022791736 -0.00037779869 -125.66598 0 590200 -125.66598 -125.66598 9.8635218e-08 9.6554999e-08 9.9620552e-08 9.9730102e-08 -125.66598 0 590300 -125.66598 -125.66598 2.44381e-09 2.3584176e-09 2.3852341e-09 2.5877784e-09 -125.66598 0 590400 -125.66598 -125.66598 3.020253e-11 1.2877156e-09 -7.1980114e-10 -4.7730688e-10 -125.66598 0 590430 -125.66598 -125.66598 1.6840477e-10 1.3195818e-09 -1.9606877e-11 -7.9476065e-10 -125.66598 0 Loop time of 3.69125 on 1 procs for 1088 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.664512084 -125.665984703 -125.665984703 Force two-norm initial, final = 0.519791 4.43057e-12 Force max component initial, final = 0.506254 3.25491e-12 Final line search alpha, max atom move = 1 3.25491e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9027 | 2.9027 | 2.9027 | 0.0 | 78.64 Neigh | 0.24258 | 0.24258 | 0.24258 | 0.0 | 6.57 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 3.03 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.04 Other | | 0.4324 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590430 -125.60389 -125.60389 122.16655 -18.513948 23.774028 361.23958 -125.60389 0 590500 -125.60816 -125.60816 -34.919633 -27.066663 -32.829841 -44.862395 -125.60816 0 590600 -125.60827 -125.60827 0.057675533 0.67690317 -0.76685089 0.26297431 -125.60827 0 590700 -125.60828 -125.60828 -0.16311587 -0.016219386 0.42339623 -0.89652446 -125.60828 0 590800 -125.60828 -125.60828 -0.029946521 0.031612264 -0.01687865 -0.10457318 -125.60828 0 590900 -125.60828 -125.60828 0.0011541963 0.00091247582 0.0038669189 -0.0013168057 -125.60828 0 591000 -125.60828 -125.60828 -0.00017981457 -0.00011687281 8.7223269e-05 -0.00050979417 -125.60828 0 591100 -125.60828 -125.60828 -4.8667647e-05 0.0005569743 -0.0010815692 0.00037859199 -125.60828 0 591103 -125.60828 -125.60828 -0.0015523377 -0.0022634995 -0.0017021965 -0.00069131712 -125.60828 0 Loop time of 2.46027 on 1 procs for 673 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 = -125.60388737 -125.608278918 -125.608278918 Force two-norm initial, final = 0.917033 7.28111e-06 Force max component initial, final = 0.890981 5.58533e-06 Final line search alpha, max atom move = 1 5.58533e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8221 | 1.8221 | 1.8221 | 0.0 | 74.06 Neigh | 0.21149 | 0.21149 | 0.21149 | 0.0 | 8.60 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 6.53 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.04 Other | | 0.2649 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591103 -125.5312 -125.5312 154.09867 -28.140523 31.58159 458.85495 -125.5312 0 591200 -125.53788 -125.53788 0.92177669 -0.5777056 1.3591483 1.9838874 -125.53788 0 591300 -125.53794 -125.53794 -3.7072828 -4.9048827 -1.6582994 -4.5586661 -125.53794 0 591400 -125.53795 -125.53795 -0.1727795 -0.1369177 -0.35267101 -0.028749784 -125.53795 0 591500 -125.53795 -125.53795 -0.037860894 -0.11079484 -0.058755925 0.055968086 -125.53795 0 591600 -125.53795 -125.53795 -0.040737178 0.069624879 -0.11095698 -0.080879436 -125.53795 0 591700 -125.53795 -125.53795 0.0020520366 -0.034560168 0.022731257 0.017985021 -125.53795 0 591800 -125.53795 -125.53795 -0.021646255 -0.012720614 0.0024556216 -0.054673773 -125.53795 0 591838 -125.53795 -125.53795 0.0032883079 0.004746038 0.0023889609 0.0027299249 -125.53795 0 Loop time of 2.7137 on 1 procs for 735 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 = -125.531195143 -125.537946916 -125.537946916 Force two-norm initial, final = 1.16526 1.47618e-05 Force max component initial, final = 1.13211 1.17161e-05 Final line search alpha, max atom move = 1 1.17161e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1032 | 2.1032 | 2.1032 | 0.0 | 77.50 Neigh | 0.26811 | 0.26811 | 0.26811 | 0.0 | 9.88 Comm | 0.091085 | 0.091085 | 0.091085 | 0.0 | 3.36 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.04 Other | | 0.2501 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591838 -125.45703 -125.45703 163.92223 -35.703127 35.375855 492.09395 -125.45703 0 591900 -125.46433 -125.46433 24.208948 74.448779 34.397059 -36.218994 -125.46433 0 592000 -125.46455 -125.46455 3.4050629 1.858511 2.7245024 5.6321752 -125.46455 0 592100 -125.46457 -125.46457 -0.26569767 -0.3559924 0.016880066 -0.45798068 -125.46457 0 592200 -125.46457 -125.46457 -0.25853387 0.35917265 -1.2802683 0.14549402 -125.46457 0 592300 -125.46457 -125.46457 -0.028778886 -0.055640951 -0.072688133 0.041992426 -125.46457 0 592400 -125.46457 -125.46457 -0.0036976564 0.066049373 -0.091813128 0.014670785 -125.46457 0 592500 -125.46457 -125.46457 0.0075216956 -0.017483348 0.012318387 0.027730048 -125.46457 0 592600 -125.46457 -125.46457 1.3323001e-05 0.00016719448 -0.00012587417 -1.3513036e-06 -125.46457 0 592700 -125.46457 -125.46457 3.6608639e-06 -8.1900365e-06 -1.6538526e-05 3.5711154e-05 -125.46457 0 592800 -125.46457 -125.46457 6.6223392e-08 -2.9971566e-07 5.1593312e-07 -1.7547283e-08 -125.46457 0 592874 -125.46457 -125.46457 -3.8333382e-08 -7.6002271e-08 1.968663e-08 -5.8684507e-08 -125.46457 0 Loop time of 3.73058 on 1 procs for 1036 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.457031064 -125.464567442 -125.464567442 Force two-norm initial, final = 1.25061 2.42898e-10 Force max component initial, final = 1.21462 1.87701e-10 Final line search alpha, max atom move = 1 1.87701e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8642 | 2.8642 | 2.8642 | 0.0 | 76.78 Neigh | 0.35701 | 0.35701 | 0.35701 | 0.0 | 9.57 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 4.32 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.04 Other | | 0.3465 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 143 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592874 -125.42794 -125.42794 75.118549 17.340909 -18.585758 226.6005 -125.42794 0 592900 -125.4295 -125.4295 -39.488623 -64.888411 -25.153362 -28.424095 -125.4295 0 593000 -125.42962 -125.42962 -0.30059279 0.04071693 -0.35474026 -0.58775506 -125.42962 0 593100 -125.42962 -125.42962 0.086746653 0.091018022 0.10196353 0.06725841 -125.42962 0 593200 -125.42962 -125.42962 0.085521784 0.16536134 0.09103676 0.0001672532 -125.42962 0 593300 -125.42962 -125.42962 0.0027953338 0.014089439 0.049421483 -0.055124921 -125.42962 0 593400 -125.42962 -125.42962 -0.00062412708 0.017742756 -0.0076781018 -0.011937035 -125.42962 0 593443 -125.42962 -125.42962 0.0080973641 0.022819773 0.015442291 -0.013969971 -125.42962 0 Loop time of 2.03043 on 1 procs for 569 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.42794189 -125.429623239 -125.429623239 Force two-norm initial, final = 0.576434 7.6899e-05 Force max component initial, final = 0.559559 5.63622e-05 Final line search alpha, max atom move = 1 5.63622e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5059 | 1.5059 | 1.5059 | 0.0 | 74.17 Neigh | 0.17773 | 0.17773 | 0.17773 | 0.0 | 8.75 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 4.98 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.04 Other | | 0.2446 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 593443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593443 -125.35119 -125.35119 160.32699 -37.908968 26.871152 492.01878 -125.35119 0 593500 -125.35825 -125.35825 13.576665 10.585647 28.776605 1.3677424 -125.35825 0 593600 -125.35857 -125.35857 0.33509053 1.7653966 -0.17141244 -0.58871261 -125.35857 0 593700 -125.35857 -125.35857 -0.26726246 0.5140752 -0.37495378 -0.94090879 -125.35857 0 593800 -125.35857 -125.35857 0.093838498 -0.25132969 0.2983555 0.23448968 -125.35857 0 593900 -125.35857 -125.35857 -0.069266364 -0.0051880383 -0.11745492 -0.08515613 -125.35857 0 594000 -125.35857 -125.35857 -3.9829752e-05 4.9748618e-05 0.00011199854 -0.00028123642 -125.35857 0 594100 -125.35857 -125.35857 -3.6724003e-05 1.0201638e-05 -6.258379e-05 -5.7789857e-05 -125.35857 0 594138 -125.35857 -125.35857 4.6924426e-05 3.3188779e-05 5.532164e-05 5.2262859e-05 -125.35857 0 Loop time of 2.58824 on 1 procs for 695 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.351192842 -125.35857352 -125.35857352 Force two-norm initial, final = 1.24932 2.05402e-07 Force max component initial, final = 1.21524 1.36695e-07 Final line search alpha, max atom move = 1 1.36695e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9103 | 1.9103 | 1.9103 | 0.0 | 73.81 Neigh | 0.33347 | 0.33347 | 0.33347 | 0.0 | 12.88 Comm | 0.068266 | 0.068266 | 0.068266 | 0.0 | 2.64 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.04 Other | | 0.2751 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594138 -125.28984 -125.28984 142.97777 -37.749015 26.076261 440.60607 -125.28984 0 594200 -125.29555 -125.29555 2.2659909 -0.67013569 2.6053193 4.8627891 -125.29555 0 594300 -125.29574 -125.29574 2.9848052 7.5444197 7.27133 -5.8613342 -125.29574 0 594400 -125.29576 -125.29576 0.10340038 0.090279004 0.44495313 -0.225031 -125.29576 0 594500 -125.29576 -125.29576 0.23003196 -0.61409328 0.14579527 1.1583939 -125.29576 0 594600 -125.29576 -125.29576 0.015466982 -0.050969883 -0.0019010981 0.099271928 -125.29576 0 594700 -125.29576 -125.29576 8.5828985e-06 0.00032118292 -0.0010089872 0.00071355296 -125.29576 0 594800 -125.29576 -125.29576 9.7812251e-09 -8.0867067e-08 -1.749796e-07 2.8519034e-07 -125.29576 0 594900 -125.29576 -125.29576 1.0464242e-08 -8.4392829e-09 -5.6386621e-09 4.5470671e-08 -125.29576 0 594947 -125.29576 -125.29576 2.0813722e-09 2.511912e-09 2.0989984e-09 1.6332063e-09 -125.29576 0 Loop time of 3.02361 on 1 procs for 809 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.289838643 -125.295757488 -125.295757488 Force two-norm initial, final = 1.1198 1.06688e-11 Force max component initial, final = 1.08876 6.21014e-12 Final line search alpha, max atom move = 1 6.21014e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1812 | 2.1812 | 2.1812 | 0.0 | 72.14 Neigh | 0.45919 | 0.45919 | 0.45919 | 0.0 | 15.19 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 4.00 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.04 Other | | 0.261 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594947 -125.23811 -125.23811 123.33549 -34.147999 22.340849 381.81363 -125.23811 0 595000 -125.24229 -125.24229 -1.4208505 0.63856449 -1.6616268 -3.2394892 -125.24229 0 595100 -125.24249 -125.24249 0.017682795 0.29369039 0.27843771 -0.51907971 -125.24249 0 595200 -125.24249 -125.24249 0.047563761 0.58590331 0.55835885 -1.0015709 -125.24249 0 595300 -125.24249 -125.24249 0.041212098 0.36936257 -0.175691 -0.070035273 -125.24249 0 595314 -125.24249 -125.24249 0.0039272258 -0.0060907267 0.012304465 0.0055679393 -125.24249 0 Loop time of 1.41089 on 1 procs for 367 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 = -125.238110721 -125.242492901 -125.242492901 Force two-norm initial, final = 0.970144 3.99099e-05 Force max component initial, final = 0.94388 3.0428e-05 Final line search alpha, max atom move = 1 3.0428e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9356 | 0.9356 | 0.9356 | 0.0 | 66.31 Neigh | 0.24602 | 0.24602 | 0.24602 | 0.0 | 17.44 Comm | 0.058078 | 0.058078 | 0.058078 | 0.0 | 4.12 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.03 Other | | 0.1706 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 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 : 595314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595314 -125.19618 -125.19618 99.155648 -29.915934 17.57876 309.80412 -125.19618 0 595400 -125.19904 -125.19904 -0.91335888 -0.58040708 -0.45118912 -1.7084804 -125.19904 0 595500 -125.19912 -125.19912 -0.50704304 -0.45217327 -0.59186955 -0.47708628 -125.19912 0 595600 -125.19912 -125.19912 0.072960412 -0.14269049 0.25371352 0.1078582 -125.19912 0 595700 -125.19912 -125.19912 -0.01840944 -0.05272707 0.14343401 -0.14593526 -125.19912 0 595800 -125.19912 -125.19912 0.0037814296 0.009503411 -0.0052638528 0.0071047306 -125.19912 0 595900 -125.19912 -125.19912 0.00074416535 0.00080969806 0.0021942254 -0.0007714274 -125.19912 0 596000 -125.19912 -125.19912 2.9444614e-06 7.1563156e-06 2.9528302e-06 -1.2757616e-06 -125.19912 0 596100 -125.19912 -125.19912 1.5232409e-08 1.7245838e-08 1.9030759e-08 9.4206286e-09 -125.19912 0 596200 -125.19912 -125.19912 2.29164e-10 -7.5305429e-09 5.7624116e-09 2.4556233e-09 -125.19912 0 596209 -125.19912 -125.19912 -1.0442183e-09 6.3298552e-09 -3.4567467e-09 -6.0057635e-09 -125.19912 0 Loop time of 3.17267 on 1 procs for 895 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.196176141 -125.199119589 -125.199119589 Force two-norm initial, final = 0.787811 2.43728e-11 Force max component initial, final = 0.766152 1.56593e-11 Final line search alpha, max atom move = 1 1.56593e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.482 | 2.482 | 2.482 | 0.0 | 78.23 Neigh | 0.22861 | 0.22861 | 0.22861 | 0.0 | 7.21 Comm | 0.08198 | 0.08198 | 0.08198 | 0.0 | 2.58 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.04 Other | | 0.3785 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 596209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596209 -125.16386 -125.16386 76.171396 -23.887387 13.134578 239.267 -125.16386 0 596300 -125.16561 -125.16561 -7.6842739 -7.9465308 -1.2381349 -13.868156 -125.16561 0 596400 -125.16563 -125.16563 0.583916 0.56016504 0.6727469 0.51883606 -125.16563 0 596500 -125.16563 -125.16563 -0.41723319 -0.42150849 -0.39008094 -0.44011014 -125.16563 0 596600 -125.16563 -125.16563 0.0011255908 -0.012298598 0.0090134384 0.0066619325 -125.16563 0 596700 -125.16563 -125.16563 -0.0029199268 -0.0088237619 -0.0051787333 0.0052427147 -125.16563 0 596800 -125.16563 -125.16563 2.4705926e-05 7.5249837e-05 -0.00041271396 0.0004115819 -125.16563 0 596900 -125.16563 -125.16563 9.915168e-06 1.6550908e-05 5.0777078e-07 1.2686825e-05 -125.16563 0 597000 -125.16563 -125.16563 4.0064816e-08 1.2751129e-07 -7.4412932e-08 6.7096093e-08 -125.16563 0 597100 -125.16563 -125.16563 -4.2703717e-10 -4.3798454e-10 -5.6784044e-10 -2.7528652e-10 -125.16563 0 597101 -125.16563 -125.16563 3.1543765e-10 -5.7781094e-10 1.2449825e-09 2.7914135e-10 -125.16563 0 Loop time of 3.10683 on 1 procs for 892 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.163856768 -125.165632754 -125.165632754 Force two-norm initial, final = 0.608553 3.95009e-12 Force max component initial, final = 0.591896 3.0805e-12 Final line search alpha, max atom move = 1 3.0805e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4003 | 2.4003 | 2.4003 | 0.0 | 77.26 Neigh | 0.26769 | 0.26769 | 0.26769 | 0.0 | 8.62 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 4.02 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.04 Other | | 0.3123 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 597101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597101 -125.14099 -125.14099 52.411148 -20.495706 9.1844506 168.5447 -125.14099 0 597200 -125.14188 -125.14188 0.13169626 1.2908874 -1.8918786 0.99608 -125.14188 0 597300 -125.14189 -125.14189 0.092933646 0.29927119 -0.024467244 0.0039969962 -125.14189 0 597400 -125.14189 -125.14189 0.0012380134 0.010343517 -0.00044136701 -0.0061881096 -125.14189 0 597500 -125.14189 -125.14189 0.0011955831 0.0034619164 -0.00079531378 0.0009201467 -125.14189 0 597542 -125.14189 -125.14189 0.0001185381 0.0011109371 -0.00074877572 -6.5470483e-06 -125.14189 0 Loop time of 1.53263 on 1 procs for 441 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.140994175 -125.141890512 -125.141890512 Force two-norm initial, final = 0.429686 3.53527e-06 Force max component initial, final = 0.417046 2.74943e-06 Final line search alpha, max atom move = 1 2.74943e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 80.84 Neigh | 0.12467 | 0.12467 | 0.12467 | 0.0 | 8.13 Comm | 0.053164 | 0.053164 | 0.053164 | 0.0 | 3.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.04 Other | | 0.1151 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 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 : 597542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597542 -125.12738 -125.12738 33.859057 -7.8581711 6.5039763 102.93137 -125.12738 0 597600 -125.1277 -125.1277 0.10232243 2.8723648 0.031259037 -2.5966566 -125.1277 0 597700 -125.12771 -125.12771 0.056648748 -0.0040937588 0.066670029 0.10736997 -125.12771 0 597800 -125.12771 -125.12771 -0.060312825 -0.039557797 -0.069100598 -0.072280081 -125.12771 0 597900 -125.12771 -125.12771 -0.0071914413 -0.011009168 -0.0035617608 -0.0070033956 -125.12771 0 598000 -125.12771 -125.12771 7.8019246e-05 2.0617336e-05 0.00013227225 8.116815e-05 -125.12771 0 598100 -125.12771 -125.12771 4.361034e-05 4.7463748e-05 4.9487993e-05 3.3879278e-05 -125.12771 0 598200 -125.12771 -125.12771 5.1011113e-08 5.289565e-08 3.6612494e-08 6.3525194e-08 -125.12771 0 598202 -125.12771 -125.12771 4.2775278e-08 -1.0140414e-06 8.635575e-07 2.7880975e-07 -125.12771 0 Loop time of 2.30054 on 1 procs for 660 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.127377542 -125.127706867 -125.127706867 Force two-norm initial, final = 0.261196 3.37553e-09 Force max component initial, final = 0.254737 2.50987e-09 Final line search alpha, max atom move = 1 2.50987e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 76.92 Neigh | 0.12092 | 0.12092 | 0.12092 | 0.0 | 5.26 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 4.59 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.04 Other | | 0.3033 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 598202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598202 -125.1229 -125.1229 11.027885 -2.5363146 1.9398926 33.680076 -125.1229 0 598300 -125.12294 -125.12294 -0.89074474 -1.5869584 0.18107145 -1.2663473 -125.12294 0 598400 -125.12294 -125.12294 -0.029760782 -0.038154246 -0.052728315 0.0016002137 -125.12294 0 598500 -125.12294 -125.12294 -0.0072230348 -0.0077600993 0.0023521063 -0.016261111 -125.12294 0 598600 -125.12294 -125.12294 -0.00030811376 -0.00059170745 -0.00028644103 -4.6192786e-05 -125.12294 0 598700 -125.12294 -125.12294 -9.3982609e-06 -1.4659428e-05 -5.2630628e-06 -8.2722916e-06 -125.12294 0 598800 -125.12294 -125.12294 -1.6359562e-08 -4.5964984e-08 1.7770929e-09 -4.8907948e-09 -125.12294 0 598883 -125.12294 -125.12294 1.0402999e-10 6.4311116e-10 -2.0729526e-09 1.7419314e-09 -125.12294 0 Loop time of 2.24409 on 1 procs for 681 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.12290155 -125.122938491 -125.122938491 Force two-norm initial, final = 0.0855064 9.13747e-12 Force max component initial, final = 0.0833615 5.13094e-12 Final line search alpha, max atom move = 1 5.13094e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.781 | 1.781 | 1.781 | 0.0 | 79.36 Neigh | 0.057028 | 0.057028 | 0.057028 | 0.0 | 2.54 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 5.37 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.04 Other | | 0.2844 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 598883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598883 -125.12753 -125.12753 -9.9858275 3.6201163 -1.2696795 -32.307919 -125.12753 0 598900 -125.12756 -125.12756 1.3536855 4.3337227 -0.45140188 0.1787355 -125.12756 0 599000 -125.12756 -125.12756 0.62632087 0.49910671 1.2152224 0.16463354 -125.12756 0 599100 -125.12756 -125.12756 -0.43301469 -0.53577173 -0.2806017 -0.48267064 -125.12756 0 599200 -125.12756 -125.12756 -0.10655066 -0.023155877 -0.5178011 0.22130498 -125.12756 0 599300 -125.12756 -125.12756 -0.023067537 -0.06027455 -0.042036313 0.033108251 -125.12756 0 599400 -125.12756 -125.12756 -0.0064821947 0.0004656582 0.0053858187 -0.025298061 -125.12756 0 599468 -125.12756 -125.12756 -0.00023971146 -0.0011160516 0.00045766122 -6.0744051e-05 -125.12756 0 Loop time of 1.91794 on 1 procs for 585 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.12753174 -125.127564762 -125.127564762 Force two-norm initial, final = 0.0821236 2.99785e-06 Force max component initial, final = 0.0799683 2.76234e-06 Final line search alpha, max atom move = 1 2.76234e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 84.04 Neigh | 0.049054 | 0.049054 | 0.049054 | 0.0 | 2.56 Comm | 0.085417 | 0.085417 | 0.085417 | 0.0 | 4.45 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.1707 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 599468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599468 -125.1413 -125.1413 -30.073036 9.9145951 -5.226611 -94.907093 -125.1413 0 599500 -125.14157 -125.14157 -1.052667 0.49621272 -4.7375485 1.0833349 -125.14157 0 599600 -125.1416 -125.1416 0.12486637 0.14738116 0.14701909 0.080198849 -125.1416 0 599700 -125.1416 -125.1416 0.016351754 0.0099747675 -0.0066834493 0.045763945 -125.1416 0 599800 -125.1416 -125.1416 0.011624871 0.018957771 0.0040127114 0.011904131 -125.1416 0 599900 -125.1416 -125.1416 -0.0047010293 -0.032221609 -0.0080994374 0.026217958 -125.1416 0 600000 -125.1416 -125.1416 -0.0023838004 -0.00045528923 0.00026989697 -0.0069660089 -125.1416 0 600100 -125.1416 -125.1416 2.5966208e-05 0.00016645771 9.4513651e-05 -0.00018307274 -125.1416 0 600200 -125.1416 -125.1416 -2.5926037e-05 -2.3469566e-05 -2.317471e-05 -3.1133836e-05 -125.1416 0 600300 -125.1416 -125.1416 -9.5598945e-09 -1.2345922e-08 7.307136e-09 -2.3640897e-08 -125.1416 0 600387 -125.1416 -125.1416 -8.585943e-10 -4.6486349e-09 -3.40188e-09 5.474732e-09 -125.1416 0 Loop time of 3.21615 on 1 procs for 919 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.141296488 -125.141599426 -125.141599426 Force two-norm initial, final = 0.241482 2.00459e-11 Force max component initial, final = 0.234905 1.35505e-11 Final line search alpha, max atom move = 1 1.35505e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6805 | 2.6805 | 2.6805 | 0.0 | 83.34 Neigh | 0.14255 | 0.14255 | 0.14255 | 0.0 | 4.43 Comm | 0.092643 | 0.092643 | 0.092643 | 0.0 | 2.88 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.04 Other | | 0.299 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 600387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600387 -125.16429 -125.16429 -49.304721 17.164166 -8.6234389 -156.45489 -125.16429 0 600400 -125.16497 -125.16497 4.4022889 5.542981 5.5573062 2.1065794 -125.16497 0 600500 -125.16512 -125.16512 -0.47843438 1.5265937 -3.9070909 0.94519401 -125.16512 0 600600 -125.16513 -125.16513 -0.41086003 -0.35676191 -0.52497637 -0.35084182 -125.16513 0 600700 -125.16513 -125.16513 -0.078355181 -0.16447438 0.44901674 -0.5196079 -125.16513 0 600800 -125.16513 -125.16513 0.0028807611 0.0057758424 -0.00050116806 0.0033676089 -125.16513 0 600900 -125.16513 -125.16513 6.2491651e-06 9.1085308e-07 -1.8775002e-05 3.6611644e-05 -125.16513 0 601000 -125.16513 -125.16513 8.7823233e-06 7.8251184e-06 4.4492489e-06 1.4072603e-05 -125.16513 0 601100 -125.16513 -125.16513 -9.6331211e-09 3.4567115e-09 -1.68874e-08 -1.5468674e-08 -125.16513 0 601200 -125.16513 -125.16513 -4.5251613e-09 -8.0514291e-09 -3.4612719e-09 -2.0627829e-09 -125.16513 0 601218 -125.16513 -125.16513 -2.5059069e-08 -2.3069803e-08 -3.6297697e-08 -1.5809706e-08 -125.16513 0 Loop time of 2.92238 on 1 procs for 831 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.164291891 -125.165132407 -125.165132407 Force two-norm initial, final = 0.398309 1.13944e-10 Force max component initial, final = 0.387202 8.98171e-11 Final line search alpha, max atom move = 1 8.98171e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3872 | 2.3872 | 2.3872 | 0.0 | 81.69 Neigh | 0.17144 | 0.17144 | 0.17144 | 0.0 | 5.87 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 4.03 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.04 Other | | 0.2446 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 81 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 : 601218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601218 -125.19673 -125.19673 -68.973175 21.00153 -11.639312 -216.28174 -125.19673 0 601300 -125.19833 -125.19833 1.8977168 1.3580241 6.8286514 -2.4935252 -125.19833 0 601400 -125.19836 -125.19836 -0.89854751 -0.0037033714 -0.37209403 -2.3198451 -125.19836 0 601500 -125.19837 -125.19837 -0.19237856 0.27600664 -0.36651797 -0.48662435 -125.19837 0 601600 -125.19837 -125.19837 0.12241272 0.023514645 0.19308838 0.15063514 -125.19837 0 601700 -125.19837 -125.19837 0.017996769 0.032243867 0.0099328332 0.011813607 -125.19837 0 601800 -125.19837 -125.19837 0.020482521 0.00076722634 0.0041279571 0.056552381 -125.19837 0 601900 -125.19837 -125.19837 0.0022832874 0.001303631 0.00027336056 0.0052728705 -125.19837 0 602000 -125.19837 -125.19837 0.00015910173 0.00011424181 0.00022213076 0.00014093262 -125.19837 0 602100 -125.19837 -125.19837 8.7889929e-07 7.2616224e-07 8.9769008e-07 1.0128456e-06 -125.19837 0 602191 -125.19837 -125.19837 1.4583316e-08 1.4623619e-08 1.2488882e-08 1.6637447e-08 -125.19837 0 Loop time of 3.44755 on 1 procs for 973 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.196725317 -125.198365491 -125.198365491 Force two-norm initial, final = 0.549913 8.65434e-11 Force max component initial, final = 0.535171 4.1168e-11 Final line search alpha, max atom move = 1 4.1168e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6147 | 2.6147 | 2.6147 | 0.0 | 75.84 Neigh | 0.28917 | 0.28917 | 0.28917 | 0.0 | 8.39 Comm | 0.13528 | 0.13528 | 0.13528 | 0.0 | 3.92 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.04 Other | | 0.4067 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 602191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602191 -125.23881 -125.23881 -88.967853 25.168947 -16.680191 -275.39232 -125.23881 0 602200 -125.24073 -125.24073 126.61138 140.39201 142.28953 97.152585 -125.24073 0 602300 -125.24149 -125.24149 1.1744224 -2.9378057 0.1426374 6.3184355 -125.24149 0 602400 -125.2415 -125.2415 -0.056295064 -0.059279691 -0.051906998 -0.057698502 -125.2415 0 602500 -125.2415 -125.2415 -0.17313092 -0.13578768 -0.066170335 -0.31743475 -125.2415 0 602600 -125.2415 -125.2415 0.048086222 -0.030770446 0.098190612 0.0768385 -125.2415 0 602700 -125.2415 -125.2415 0.004060234 0.0029052942 0.0042132277 0.0050621803 -125.2415 0 602800 -125.2415 -125.2415 0.0007413405 0.0026013976 -0.0028097646 0.0024323885 -125.2415 0 602900 -125.2415 -125.2415 3.5666343e-06 1.1672299e-05 -9.6749275e-08 -8.7564745e-07 -125.2415 0 603000 -125.2415 -125.2415 5.5537283e-08 4.2520736e-07 1.8223733e-06 -2.0809688e-06 -125.2415 0 603100 -125.2415 -125.2415 -1.6526962e-09 -8.7678261e-10 -3.6878959e-09 -3.9341024e-10 -125.2415 0 603164 -125.2415 -125.2415 -2.2350472e-10 -1.8705201e-09 -2.0109216e-10 1.4010981e-09 -125.2415 0 Loop time of 3.37602 on 1 procs for 973 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.23880535 -125.241499861 -125.241499861 Force two-norm initial, final = 0.699947 6.98862e-12 Force max component initial, final = 0.68127 4.62571e-12 Final line search alpha, max atom move = 1 4.62571e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5878 | 2.5878 | 2.5878 | 0.0 | 76.65 Neigh | 0.2549 | 0.2549 | 0.2549 | 0.0 | 7.55 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 4.29 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.04 Other | | 0.3865 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 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 : 603164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603164 -125.29061 -125.29061 -106.47565 27.231738 -18.892689 -327.766 -125.29061 0 603200 -125.29428 -125.29428 30.803361 25.223887 41.232847 25.953349 -125.29428 0 603300 -125.29455 -125.29455 -1.7165239 -4.171601 0.33152529 -1.3094961 -125.29455 0 603400 -125.29455 -125.29455 0.27613857 0.57366624 0.67936414 -0.42461468 -125.29455 0 603500 -125.29455 -125.29455 -0.10276285 0.33412563 -0.148462 -0.4939522 -125.29455 0 603600 -125.29455 -125.29455 0.027109604 0.022769275 0.041176726 0.017382812 -125.29455 0 603700 -125.29455 -125.29455 0.01953599 0.024733417 0.018019209 0.015855345 -125.29455 0 603800 -125.29455 -125.29455 0.031430728 0.07129803 -0.014026785 0.037020938 -125.29455 0 603900 -125.29455 -125.29455 -0.0040231584 -0.085793467 0.04225504 0.031468952 -125.29455 0 604000 -125.29455 -125.29455 -0.00024313055 -0.00075659292 0.0034911395 -0.0034639382 -125.29455 0 604100 -125.29455 -125.29455 3.7723067e-05 2.8071368e-05 6.2215196e-05 2.2882637e-05 -125.29455 0 604192 -125.29455 -125.29455 -3.4228803e-07 2.2413242e-07 -2.1231381e-06 8.7214162e-07 -125.29455 0 Loop time of 3.57765 on 1 procs for 1028 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 = -125.290609941 -125.29455303 -125.29455303 Force two-norm initial, final = 0.832526 1.5894e-08 Force max component initial, final = 0.81058 5.24886e-09 Final line search alpha, max atom move = 1 5.24886e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8338 | 2.8338 | 2.8338 | 0.0 | 79.21 Neigh | 0.23331 | 0.23331 | 0.23331 | 0.0 | 6.52 Comm | 0.1528 | 0.1528 | 0.1528 | 0.0 | 4.27 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.04 Other | | 0.3561 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604192 -125.35185 -125.35185 -122.41137 29.521663 -21.924346 -374.83142 -125.35185 0 604200 -125.35571 -125.35571 -284.55267 -285.38745 -347.49347 -220.77709 -125.35571 0 604300 -125.35702 -125.35702 -1.6321792 -3.9729405 -2.4333122 1.5097152 -125.35702 0 604400 -125.35711 -125.35711 -2.9549424 -6.0230391 -5.8575889 3.0158007 -125.35711 0 604500 -125.35711 -125.35711 -0.054329031 -0.071273747 -0.15253315 0.060819799 -125.35711 0 604600 -125.35711 -125.35711 0.00058037237 0.001549513 -0.0010239565 0.0012155606 -125.35711 0 604700 -125.35711 -125.35711 -7.1520523e-06 2.591386e-05 -2.492032e-05 -2.2449697e-05 -125.35711 0 604800 -125.35711 -125.35711 -3.8198816e-07 -1.6489128e-07 -8.1191515e-07 -1.6915804e-07 -125.35711 0 604900 -125.35711 -125.35711 6.4340617e-09 -1.7072484e-08 -5.1293625e-08 8.7668294e-08 -125.35711 0 605000 -125.35711 -125.35711 -3.9066611e-09 5.8246852e-09 -1.1713147e-08 -5.8315214e-09 -125.35711 0 605035 -125.35711 -125.35711 -1.1927922e-09 -1.9318288e-09 1.6999772e-11 -1.6635477e-09 -125.35711 0 Loop time of 3.0289 on 1 procs for 843 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.3518521 -125.357110312 -125.357110312 Force two-norm initial, final = 0.951881 7.867e-12 Force max component initial, final = 0.926627 4.77336e-12 Final line search alpha, max atom move = 1 4.77336e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3069 | 2.3069 | 2.3069 | 0.0 | 76.16 Neigh | 0.40273 | 0.40273 | 0.40273 | 0.0 | 13.30 Comm | 0.096552 | 0.096552 | 0.096552 | 0.0 | 3.19 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.04 Other | | 0.2213 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605035 -125.42134 -125.42134 -137.67965 27.270593 -24.171213 -416.13832 -125.42134 0 605100 -125.4277 -125.4277 0.5172157 -5.6658058 10.137108 -2.9196553 -125.4277 0 605200 -125.42785 -125.42785 1.6624938 2.3383885 1.8847567 0.76433607 -125.42785 0 605300 -125.42786 -125.42786 0.010312451 0.0030373211 0.028267136 -0.00036710407 -125.42786 0 605400 -125.42786 -125.42786 0.026046553 0.038003259 0.029972803 0.010163596 -125.42786 0 605500 -125.42786 -125.42786 0.00065173459 0.0035762563 0.0039389014 -0.005559954 -125.42786 0 605600 -125.42786 -125.42786 -0.00080881344 -0.004649388 -9.4823776e-05 0.0023177715 -125.42786 0 605700 -125.42786 -125.42786 -0.0023043573 9.6244309e-05 -0.0050935372 -0.0019157789 -125.42786 0 605800 -125.42786 -125.42786 -9.2211117e-08 -2.3575177e-07 -6.0756222e-07 5.6668064e-07 -125.42786 0 605900 -125.42786 -125.42786 7.7360151e-10 1.6285293e-09 3.0542595e-09 -2.3619843e-09 -125.42786 0 605926 -125.42786 -125.42786 -1.151149e-10 -1.0955479e-08 2.7913082e-09 7.8188259e-09 -125.42786 0 Loop time of 3.29004 on 1 procs for 891 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.421336639 -125.427857974 -125.427857974 Force two-norm initial, final = 1.05539 3.48046e-11 Force max component initial, final = 1.02831 2.70568e-11 Final line search alpha, max atom move = 1 2.70568e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4164 | 2.4164 | 2.4164 | 0.0 | 73.45 Neigh | 0.40633 | 0.40633 | 0.40633 | 0.0 | 12.35 Comm | 0.090083 | 0.090083 | 0.090083 | 0.0 | 2.74 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.04 Other | | 0.3756 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 141 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 : 605926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605926 -125.49662 -125.49662 -140.93227 26.337422 -21.970362 -427.16386 -125.49662 0 606000 -125.50368 -125.50368 -15.379575 16.710019 -42.882497 -19.966247 -125.50368 0 606100 -125.50383 -125.50383 -1.7565722 -1.1323736 -0.62602556 -3.5113175 -125.50383 0 606200 -125.50383 -125.50383 -0.045871191 0.40532409 0.38358169 -0.92651935 -125.50383 0 606300 -125.50383 -125.50383 0.32444833 0.58762884 0.045969662 0.33974649 -125.50383 0 606400 -125.50383 -125.50383 0.00074879702 -0.013182932 0.017805797 -0.002376474 -125.50383 0 606500 -125.50383 -125.50383 0.00034048477 0.00063500119 0.0012000649 -0.00081361173 -125.50383 0 606600 -125.50383 -125.50383 7.2281371e-05 -4.1310597e-05 -0.0002756558 0.00053381051 -125.50383 0 606700 -125.50383 -125.50383 3.1053268e-08 -6.0228008e-08 7.7485307e-08 7.5902507e-08 -125.50383 0 606800 -125.50383 -125.50383 1.5944426e-10 -6.2272508e-10 1.9083615e-11 1.0819742e-09 -125.50383 0 606868 -125.50383 -125.50383 8.054718e-10 7.033977e-10 -2.3437282e-10 1.9473905e-09 -125.50383 0 Loop time of 3.501 on 1 procs for 942 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.496623655 -125.503834823 -125.503834823 Force two-norm initial, final = 1.08367 5.26296e-12 Force max component initial, final = 1.05507 4.81018e-12 Final line search alpha, max atom move = 1 4.81018e-12 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5681 | 2.5681 | 2.5681 | 0.0 | 73.35 Neigh | 0.36285 | 0.36285 | 0.36285 | 0.0 | 10.36 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 3.09 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.04 Other | | 0.4603 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 180 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606868 -125.57264 -125.57264 -140.51713 17.663426 -18.978128 -420.23669 -125.57264 0 606900 -125.57914 -125.57914 -4.3094196 -6.4933423 -10.074866 3.6399499 -125.57914 0 607000 -125.57963 -125.57963 0.45449012 0.56237841 0.3940532 0.40703876 -125.57963 0 607100 -125.57965 -125.57965 -0.92597033 -2.819173 0.20919836 -0.16793629 -125.57965 0 607200 -125.57965 -125.57965 -0.028600382 -0.0068316391 0.012985832 -0.091955338 -125.57965 0 607300 -125.57965 -125.57965 -0.12129589 -0.17526426 -0.17988446 -0.00873894 -125.57965 0 607400 -125.57965 -125.57965 -0.03115329 -0.014405378 -0.00052467404 -0.078529818 -125.57965 0 607426 -125.57965 -125.57965 0.019931113 0.026254836 0.031375286 0.0021632165 -125.57965 0 Loop time of 2.28555 on 1 procs for 558 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.572644926 -125.579649323 -125.579649323 Force two-norm initial, final = 1.0646 0.000120872 Force max component initial, final = 1.03747 7.74283e-05 Final line search alpha, max atom move = 1 7.74283e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 65.83 Neigh | 0.49386 | 0.49386 | 0.49386 | 0.0 | 21.61 Comm | 0.093381 | 0.093381 | 0.093381 | 0.0 | 4.09 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.04 Other | | 0.1927 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48759 ave 48759 max 48759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48759 Ave neighs/atom = 420.336 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607426 -125.64127 -125.64127 -124.82578 6.889671 -12.562205 -368.80481 -125.64127 0 607500 -125.64657 -125.64657 -26.285255 -39.080867 -30.713581 -9.0613173 -125.64657 0 607600 -125.64668 -125.64668 0.11651435 0.17698 0.069324703 0.10323835 -125.64668 0 607700 -125.64668 -125.64668 0.080459072 0.1379339 0.10342989 1.3427548e-05 -125.64668 0 607800 -125.64668 -125.64668 -0.007092576 -0.028536552 0.00060766042 0.0066511637 -125.64668 0 607900 -125.64668 -125.64668 2.9957925e-05 -3.3814148e-06 0.00022034811 -0.00012709292 -125.64668 0 608000 -125.64668 -125.64668 4.8202065e-08 -5.2318756e-08 2.0777312e-07 -1.0848173e-08 -125.64668 0 608100 -125.64668 -125.64668 4.8853584e-11 -4.0272359e-09 -7.8106301e-09 1.1984427e-08 -125.64668 0 608105 -125.64668 -125.64668 -5.5227395e-10 -5.0930665e-10 6.1009224e-10 -1.7576075e-09 -125.64668 0 Loop time of 2.53035 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 = -125.641270198 -125.64668283 -125.64668283 Force two-norm initial, final = 0.933365 1.02911e-11 Force max component initial, final = 0.910085 4.33752e-12 Final line search alpha, max atom move = 1 4.33752e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 73.81 Neigh | 0.27189 | 0.27189 | 0.27189 | 0.0 | 10.75 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 4.47 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.04 Other | | 0.2766 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 122 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 : 608105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608105 -125.69127 -125.69127 -89.184382 -4.7456386 -2.1715551 -260.63595 -125.69127 0 608200 -125.69392 -125.69392 -7.2691206 -4.6990233 -12.862793 -4.2455459 -125.69392 0 608300 -125.69395 -125.69395 -0.50540145 -1.0234826 0.30712019 -0.79984197 -125.69395 0 608400 -125.69395 -125.69395 0.062061661 -0.094538002 0.20283152 0.077891469 -125.69395 0 608500 -125.69395 -125.69395 -0.030879833 -0.056198076 -0.016436113 -0.020005312 -125.69395 0 608600 -125.69395 -125.69395 -0.015085389 -0.0086443911 -0.018723937 -0.017887838 -125.69395 0 608700 -125.69395 -125.69395 -0.0012864476 -0.0014439669 -0.0012494336 -0.0011659422 -125.69395 0 608800 -125.69395 -125.69395 -0.00036167539 0.00043116065 0.00023193099 -0.0017481178 -125.69395 0 608900 -125.69395 -125.69395 -3.5195754e-07 -1.9875971e-06 -6.2195081e-07 1.5536753e-06 -125.69395 0 609000 -125.69395 -125.69395 -3.7719188e-09 -9.8609617e-09 3.7883303e-09 -5.2431251e-09 -125.69395 0 609055 -125.69395 -125.69395 -4.8221399e-10 4.7418209e-10 -1.8567919e-09 -6.4032129e-11 -125.69395 0 Loop time of 3.41132 on 1 procs for 950 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.691273476 -125.693948087 -125.693948087 Force two-norm initial, final = 0.659472 5.47559e-12 Force max component initial, final = 0.642915 4.57908e-12 Final line search alpha, max atom move = 1 4.57908e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6561 | 2.6561 | 2.6561 | 0.0 | 77.86 Neigh | 0.23362 | 0.23362 | 0.23362 | 0.0 | 6.85 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 4.79 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.04 Other | | 0.3568 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 126 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 : 609055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609055 -125.71134 -125.71134 -35.413343 -20.322984 13.916323 -99.833369 -125.71134 0 609100 -125.7117 -125.7117 -4.9086577 0.5133228 -7.2036949 -8.0356009 -125.7117 0 609200 -125.71172 -125.71172 -0.23576215 -0.11954476 -1.3767453 0.78900361 -125.71172 0 609300 -125.71172 -125.71172 0.057437867 0.46957341 -0.44842263 0.15116283 -125.71172 0 609400 -125.71172 -125.71172 0.0071924449 -0.020408403 0.079485652 -0.037499915 -125.71172 0 609491 -125.71172 -125.71172 -0.0002136304 -0.00031036824 -0.00031396586 -1.6557114e-05 -125.71172 0 Loop time of 1.63815 on 1 procs for 436 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 = -125.711343183 -125.711723043 -125.711723043 Force two-norm initial, final = 0.259794 2.08715e-06 Force max component initial, final = 0.246197 7.74172e-07 Final line search alpha, max atom move = 1 7.74172e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 72.79 Neigh | 0.20725 | 0.20725 | 0.20725 | 0.0 | 12.65 Comm | 0.080307 | 0.080307 | 0.080307 | 0.0 | 4.90 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.013352 | 0.013352 | 0.013352 | 0.0 | 0.82 Other | | 0.1448 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 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 : 609491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609491 -125.69655 -125.69655 27.991236 -35.309687 32.176911 87.106484 -125.69655 0 609500 -125.69675 -125.69675 -4.330494 21.660714 -3.0400544 -31.612142 -125.69675 0 609600 -125.69684 -125.69684 0.41638335 0.12422294 1.5271855 -0.40225836 -125.69684 0 609700 -125.69684 -125.69684 0.22341733 -0.089565167 0.34099104 0.4188261 -125.69684 0 609800 -125.69684 -125.69684 -0.14828312 -0.4438627 -0.023285533 0.022298882 -125.69684 0 609900 -125.69684 -125.69684 0.0026539471 0.23003025 -0.05083285 -0.17123556 -125.69684 0 610000 -125.69684 -125.69684 0.03497959 0.12503162 0.028635302 -0.048728147 -125.69684 0 610100 -125.69684 -125.69684 0.013646729 0.045884755 0.075335153 -0.08027972 -125.69684 0 610200 -125.69684 -125.69684 -0.18342802 -0.10627642 -0.27883736 -0.16517027 -125.69684 0 610300 -125.69684 -125.69684 -0.00057561123 -0.001672076 -0.0025201665 0.0024654088 -125.69684 0 610354 -125.69684 -125.69684 -0.00064040776 -0.00055929866 0.00081141054 -0.0021733351 -125.69684 0 Loop time of 2.92725 on 1 procs for 863 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.696553215 -125.696843134 -125.696843134 Force two-norm initial, final = 0.250006 5.92592e-06 Force max component initial, final = 0.214791 5.35896e-06 Final line search alpha, max atom move = 1 5.35896e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2514 | 2.2514 | 2.2514 | 0.0 | 76.91 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 4.92 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 4.29 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.71 Other | | 0.3855 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 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 : 610354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610354 -125.65258 -125.65258 86.104047 -46.57447 48.641071 256.24554 -125.65258 0 610400 -125.65476 -125.65476 -6.8435208 18.670781 -0.71825492 -38.483088 -125.65476 0 610500 -125.65488 -125.65488 -1.1896538 -0.85703115 -1.1208499 -1.5910804 -125.65488 0 610600 -125.65488 -125.65488 -0.04668051 -0.1832136 -0.4456831 0.48885518 -125.65488 0 610700 -125.65488 -125.65488 0.42324819 0.46147124 0.71730964 0.090963703 -125.65488 0 610800 -125.65488 -125.65488 -0.18726306 -0.25965159 -0.20624563 -0.095891967 -125.65488 0 610900 -125.65488 -125.65488 -4.4830659e-05 -0.00025666011 -0.0005903922 0.00071256033 -125.65488 0 611000 -125.65488 -125.65488 0.00010274999 3.3784758e-05 0.00022834819 4.6117032e-05 -125.65488 0 611100 -125.65488 -125.65488 3.3578862e-05 3.418595e-05 3.5539186e-05 3.101145e-05 -125.65488 0 611175 -125.65488 -125.65488 6.9916661e-10 2.9233839e-10 1.0887651e-10 1.6962849e-09 -125.65488 0 Loop time of 2.83158 on 1 procs for 821 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.652579327 -125.654878292 -125.654878292 Force two-norm initial, final = 0.669412 5.32078e-12 Force max component initial, final = 0.63191 4.18283e-12 Final line search alpha, max atom move = 1 4.18283e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1955 | 2.1955 | 2.1955 | 0.0 | 77.54 Neigh | 0.20656 | 0.20656 | 0.20656 | 0.0 | 7.29 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 4.15 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.04 Other | | 0.3105 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611175 -125.59159 -125.59159 127.74329 -49.435793 55.763083 376.90258 -125.59159 0 611200 -125.59569 -125.59569 -3.4059848 -3.5465683 0.59157666 -7.2629627 -125.59569 0 611300 -125.5962 -125.5962 -0.27569767 3.8752069 -8.6204652 3.9181653 -125.5962 0 611400 -125.59622 -125.59622 -1.418002 -1.8960451 -0.78144762 -1.5765132 -125.59622 0 611500 -125.59622 -125.59622 -0.00061679818 -0.0085016966 -0.15601618 0.16266749 -125.59622 0 611600 -125.59622 -125.59622 -0.00607722 -0.055850423 0.065541792 -0.027923029 -125.59622 0 611700 -125.59622 -125.59622 -0.00096683762 -0.0019939843 0.0021389136 -0.0030454421 -125.59622 0 611800 -125.59622 -125.59622 -0.00013658663 -0.00026381826 -0.00011441269 -3.1528931e-05 -125.59622 0 611900 -125.59622 -125.59622 7.522236e-08 -7.2706394e-07 -9.9082508e-07 1.9435561e-06 -125.59622 0 612000 -125.59622 -125.59622 -3.6129494e-09 -4.1779806e-10 -8.1880393e-09 -2.2330108e-09 -125.59622 0 612060 -125.59622 -125.59622 -2.6011972e-09 -4.0271691e-09 -1.2065134e-08 8.2887116e-09 -125.59622 0 Loop time of 3.14604 on 1 procs for 885 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.591593116 -125.596219341 -125.596219341 Force two-norm initial, final = 0.970469 3.75684e-11 Force max component initial, final = 0.929663 2.97672e-11 Final line search alpha, max atom move = 1 2.97672e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4785 | 2.4785 | 2.4785 | 0.0 | 78.78 Neigh | 0.24579 | 0.24579 | 0.24579 | 0.0 | 7.81 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 5.69 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.04 Other | | 0.2411 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612060 -125.5255 -125.5255 140.41826 -56.363675 56.447055 421.17141 -125.5255 0 612100 -125.53079 -125.53079 -2.2252792 15.997417 -23.163593 0.49033826 -125.53079 0 612200 -125.53116 -125.53116 0.17607504 -2.2144905 1.1868575 1.5558581 -125.53116 0 612300 -125.53122 -125.53122 -0.72146889 -0.71598303 -0.87634181 -0.57208182 -125.53122 0 612400 -125.53122 -125.53122 -0.050391138 0.13894323 -0.11876426 -0.17135239 -125.53122 0 612500 -125.53122 -125.53122 -0.083253692 -0.24197579 -0.028995341 0.021210057 -125.53122 0 612600 -125.53122 -125.53122 0.018714041 0.0094791981 -0.019473045 0.066135969 -125.53122 0 612700 -125.53122 -125.53122 0.029032588 0.017044827 0.0069809217 0.063072014 -125.53122 0 612800 -125.53122 -125.53122 -0.0047657931 -0.0043967353 -0.0029877757 -0.0069128682 -125.53122 0 612900 -125.53122 -125.53122 0.00051642973 0.00045027384 -0.00042148399 0.0015204993 -125.53122 0 613000 -125.53122 -125.53122 0.00030232911 0.00034176204 0.00055647699 8.7482931e-06 -125.53122 0 613008 -125.53122 -125.53122 -3.867306e-05 -7.1198424e-05 -0.00029148915 0.00024666839 -125.53122 0 Loop time of 3.43537 on 1 procs for 948 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 = -125.525497068 -125.531223426 -125.531223426 Force two-norm initial, final = 1.08346 1.01401e-06 Force max component initial, final = 1.03921 7.19441e-07 Final line search alpha, max atom move = 1 7.19441e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.583 | 2.583 | 2.583 | 0.0 | 75.19 Neigh | 0.29611 | 0.29611 | 0.29611 | 0.0 | 8.62 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 4.37 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.04 Other | | 0.4045 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613008 -125.4618 -125.4618 140.6536 -52.72595 52.711457 421.9753 -125.4618 0 613100 -125.46738 -125.46738 1.4917626 1.555719 1.35977 1.5597987 -125.46738 0 613200 -125.46745 -125.46745 0.28154946 1.1889838 -0.65550527 0.31116985 -125.46745 0 613300 -125.46745 -125.46745 0.095595471 -0.11866288 0.54943947 -0.14399018 -125.46745 0 613400 -125.46745 -125.46745 -0.00053853363 0.27998229 -0.16048215 -0.12111574 -125.46745 0 613500 -125.46745 -125.46745 0.04157914 0.080946013 0.031530546 0.012260859 -125.46745 0 613600 -125.46745 -125.46745 0.0056897666 -0.033794263 0.018734017 0.032129545 -125.46745 0 613700 -125.46745 -125.46745 0.0071758448 0.050860158 -0.067750582 0.038417959 -125.46745 0 613800 -125.46745 -125.46745 -0.0065861488 -0.0027385213 -0.010125701 -0.0068942239 -125.46745 0 613900 -125.46745 -125.46745 0.0004236582 0.00046160955 0.00047250982 0.00033685522 -125.46745 0 614000 -125.46745 -125.46745 -4.218991e-06 -3.6708687e-06 2.675832e-06 -1.1661936e-05 -125.46745 0 614100 -125.46745 -125.46745 -3.0632559e-06 -2.9457184e-06 -3.0120048e-06 -3.2320444e-06 -125.46745 0 614200 -125.46745 -125.46745 8.3544605e-11 5.2391035e-10 -1.9518793e-11 -2.5375774e-10 -125.46745 0 614251 -125.46745 -125.46745 -2.236048e-09 -1.2383068e-08 -9.6453581e-09 1.5320282e-08 -125.46745 0 Loop time of 4.32276 on 1 procs for 1243 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.461796328 -125.467451642 -125.467451642 Force two-norm initial, final = 1.08293 5.43488e-11 Force max component initial, final = 1.04158 3.7814e-11 Final line search alpha, max atom move = 1 3.7814e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4484 | 3.4484 | 3.4484 | 0.0 | 79.77 Neigh | 0.17705 | 0.17705 | 0.17705 | 0.0 | 4.10 Comm | 0.22337 | 0.22337 | 0.22337 | 0.0 | 5.17 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.04 Other | | 0.4718 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 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 : 614251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614251 -125.40485 -125.40485 129.13057 -47.520478 46.198223 388.71395 -125.40485 0 614300 -125.40931 -125.40931 -41.743393 -74.88353 -19.31561 -31.031039 -125.40931 0 614400 -125.40958 -125.40958 -1.4172174 -0.72364932 -1.537415 -1.9905879 -125.40958 0 614500 -125.40959 -125.40959 0.48428996 0.27461998 0.88803392 0.29021597 -125.40959 0 614600 -125.40959 -125.40959 -0.206889 -0.18728222 -0.17141221 -0.26197258 -125.40959 0 614700 -125.40959 -125.40959 -0.29297407 -0.49600961 -0.14477266 -0.23813993 -125.40959 0 614800 -125.40959 -125.40959 -0.017017813 -0.043790967 0.010577303 -0.017839776 -125.40959 0 614864 -125.40959 -125.40959 0.0026656766 -0.0013472436 0.0045452009 0.0047990725 -125.40959 0 Loop time of 2.25899 on 1 procs for 613 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 = -125.40485338 -125.40958607 -125.40958607 Force two-norm initial, final = 0.996385 3.43133e-05 Force max component initial, final = 0.959858 1.185e-05 Final line search alpha, max atom move = 1 1.185e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6266 | 1.6266 | 1.6266 | 0.0 | 72.00 Neigh | 0.247 | 0.247 | 0.247 | 0.0 | 10.93 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 5.00 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.2714 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48596 ave 48596 max 48596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48596 Ave neighs/atom = 418.931 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 : 614864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614864 -125.3565 -125.3565 111.1356 -40.508053 38.177619 335.73724 -125.3565 0 614900 -125.35982 -125.35982 -4.9574936 -2.3458336 -8.317479 -4.2091682 -125.35982 0 615000 -125.36002 -125.36002 0.89235001 2.533711 1.9832896 -1.8399507 -125.36002 0 615100 -125.36003 -125.36003 0.35615102 0.47509151 0.54971052 0.043651028 -125.36003 0 615200 -125.36003 -125.36003 -0.01296637 -0.01302734 0.17072997 -0.19660174 -125.36003 0 615300 -125.36003 -125.36003 0.062313734 0.081440305 0.054282516 0.051218382 -125.36003 0 615400 -125.36003 -125.36003 -0.0048727122 -0.025593004 -0.0068423099 0.017817178 -125.36003 0 615500 -125.36003 -125.36003 -0.013289701 -0.0041476157 -0.012562938 -0.02315855 -125.36003 0 615600 -125.36003 -125.36003 -0.00025293238 -0.00034699059 -0.00021926304 -0.00019254352 -125.36003 0 615696 -125.36003 -125.36003 -9.3312916e-06 -1.5533419e-05 -1.4416912e-05 1.9564563e-06 -125.36003 0 Loop time of 3.04542 on 1 procs for 832 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 = -125.356496926 -125.360025805 -125.360025805 Force two-norm initial, final = 0.859839 5.43935e-08 Force max component initial, final = 0.829345 3.83856e-08 Final line search alpha, max atom move = 1 3.83856e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2709 | 2.2709 | 2.2709 | 0.0 | 74.57 Neigh | 0.18319 | 0.18319 | 0.18319 | 0.0 | 6.02 Comm | 0.21102 | 0.21102 | 0.21102 | 0.0 | 6.93 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.05 Other | | 0.3787 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 615696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615696 -125.31764 -125.31764 89.736465 -33.084272 30.352194 271.94147 -125.31764 0 615700 -125.31798 -125.31798 -142.79321 -235.75727 -246.97888 54.356525 -125.31798 0 615800 -125.31996 -125.31996 0.69975883 0.87885007 0.52879251 0.69163391 -125.31996 0 615900 -125.31997 -125.31997 -0.14567608 0.18505177 -0.43481354 -0.18726647 -125.31997 0 616000 -125.31997 -125.31997 -0.20365665 -0.31761195 -0.092096282 -0.20126171 -125.31997 0 616100 -125.31997 -125.31997 -0.013724774 0.013758863 -0.093142185 0.038208999 -125.31997 0 616200 -125.31997 -125.31997 0.00089362451 -0.00021436472 0.005099285 -0.0022040467 -125.31997 0 616300 -125.31997 -125.31997 0.0011084711 0.00082954145 0.00036942439 0.0021264475 -125.31997 0 616400 -125.31997 -125.31997 0.00012891159 0.0001294642 -0.00014644531 0.00040371588 -125.31997 0 616458 -125.31997 -125.31997 -8.7284126e-08 8.3350194e-06 4.8505166e-06 -1.3447388e-05 -125.31997 0 Loop time of 2.49535 on 1 procs for 762 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 = -125.317635307 -125.319968943 -125.319968943 Force two-norm initial, final = 0.696379 4.11269e-08 Force max component initial, final = 0.671973 3.32284e-08 Final line search alpha, max atom move = 1 3.32284e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9779 | 1.9779 | 1.9779 | 0.0 | 79.26 Neigh | 0.17093 | 0.17093 | 0.17093 | 0.0 | 6.85 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 5.34 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.212 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 616458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616458 -125.28847 -125.28847 66.888144 -25.850403 22.221716 204.29312 -125.28847 0 616500 -125.28972 -125.28972 -3.758971 -3.7735606 -4.7507991 -2.7525533 -125.28972 0 616600 -125.2898 -125.2898 -0.81612418 -1.4415542 -0.61274286 -0.39407548 -125.2898 0 616700 -125.2898 -125.2898 -0.61264071 0.13597961 -1.2935986 -0.68030315 -125.2898 0 616800 -125.2898 -125.2898 -0.0030007145 -0.0070476324 -0.0071607861 0.0052062748 -125.2898 0 616900 -125.2898 -125.2898 -3.028577e-05 0.00090054634 -0.00054531375 -0.0004460899 -125.2898 0 617000 -125.2898 -125.2898 -3.6844403e-07 -3.5038345e-06 -8.3369716e-06 1.0735474e-05 -125.2898 0 617100 -125.2898 -125.2898 2.4589506e-08 -7.3642813e-07 1.0592547e-06 -2.4905809e-07 -125.2898 0 617200 -125.2898 -125.2898 2.8549489e-08 3.2322982e-08 3.7432391e-08 1.5893095e-08 -125.2898 0 617287 -125.2898 -125.2898 -7.1867846e-10 -2.7904402e-10 1.2881819e-09 -3.1651732e-09 -125.2898 0 Loop time of 2.49066 on 1 procs for 829 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 = -125.288474012 -125.289804594 -125.289804594 Force two-norm initial, final = 0.52327 1.02505e-11 Force max component initial, final = 0.504948 7.82326e-12 Final line search alpha, max atom move = 1 7.82326e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9657 | 1.9657 | 1.9657 | 0.0 | 78.92 Neigh | 0.13143 | 0.13143 | 0.13143 | 0.0 | 5.28 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 4.46 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.04 Other | | 0.2812 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 617287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617287 -125.26914 -125.26914 45.895858 -18.782669 15.622903 140.84734 -125.26914 0 617300 -125.26962 -125.26962 3.5456023 1.8426174 3.9192168 4.8749726 -125.26962 0 617400 -125.26974 -125.26974 11.357203 8.0324279 17.297697 8.741485 -125.26974 0 617500 -125.26974 -125.26974 -0.0045440207 0.043939391 -0.0063517674 -0.051219686 -125.26974 0 617600 -125.26974 -125.26974 -0.012361143 -0.045740799 0.12967647 -0.1210191 -125.26974 0 617700 -125.26974 -125.26974 0.0086509103 0.011424717 0.012842786 0.0016852275 -125.26974 0 617800 -125.26974 -125.26974 0.0002666888 0.00065272374 0.00047852756 -0.00033118491 -125.26974 0 617900 -125.26974 -125.26974 1.7367186e-05 -1.3121921e-05 2.5593521e-06 6.2664127e-05 -125.26974 0 618000 -125.26974 -125.26974 -8.001576e-08 -2.5617681e-07 -1.1169805e-07 1.2782758e-07 -125.26974 0 618100 -125.26974 -125.26974 1.9002917e-08 -2.6767939e-08 1.4115311e-08 6.9661377e-08 -125.26974 0 618195 -125.26974 -125.26974 9.995544e-10 3.0914616e-10 -2.4128296e-09 5.1023466e-09 -125.26974 0 Loop time of 3.34865 on 1 procs for 908 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.269137174 -125.269743855 -125.269743855 Force two-norm initial, final = 0.3606 1.42917e-11 Force max component initial, final = 0.348202 1.26139e-11 Final line search alpha, max atom move = 1 1.26139e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7451 | 2.7451 | 2.7451 | 0.0 | 81.97 Neigh | 0.12888 | 0.12888 | 0.12888 | 0.0 | 3.85 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 3.60 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.03 Other | | 0.3527 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 618195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618195 -125.25958 -125.25958 22.750338 -5.8786094 6.3200984 67.809524 -125.25958 0 618200 -125.25967 -125.25967 -72.028143 -71.164669 -80.1433 -64.77646 -125.25967 0 618300 -125.25973 -125.25973 -0.020172836 -0.27842169 0.06143878 0.15646441 -125.25973 0 618400 -125.25974 -125.25974 -0.025023952 -0.08049188 -0.058762175 0.064182198 -125.25974 0 618500 -125.25974 -125.25974 -0.18170391 -0.10624016 -0.4350357 -0.0038358798 -125.25974 0 618600 -125.25974 -125.25974 -0.0026328156 -0.01002131 0.0022188826 -9.6019067e-05 -125.25974 0 618700 -125.25974 -125.25974 -0.0085119535 -0.0077843952 -0.0032817576 -0.014469708 -125.25974 0 618800 -125.25974 -125.25974 -0.00083342209 -0.0010476178 -0.00069101068 -0.0007616378 -125.25974 0 618900 -125.25974 -125.25974 -8.3782415e-08 -8.4106995e-07 2.3965061e-06 -1.8067834e-06 -125.25974 0 619000 -125.25974 -125.25974 3.1767656e-07 2.1368287e-07 2.2957314e-07 5.0977366e-07 -125.25974 0 619067 -125.25974 -125.25974 -1.5408533e-08 -1.6289592e-08 -2.2507704e-08 -7.4283038e-09 -125.25974 0 Loop time of 2.88925 on 1 procs for 872 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.259583864 -125.259735198 -125.259735198 Force two-norm initial, final = 0.172705 7.12495e-11 Force max component initial, final = 0.167662 5.56552e-11 Final line search alpha, max atom move = 1 5.56552e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3654 | 2.3654 | 2.3654 | 0.0 | 81.87 Neigh | 0.095931 | 0.095931 | 0.095931 | 0.0 | 3.32 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 3.85 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.04 Other | | 0.3152 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 619067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619067 -125.25972 -125.25972 -1.9157328 -1.5580763 -2.2917497 -1.8973725 -125.25972 0 619100 -125.25972 -125.25972 -0.032827706 -0.12321474 0.005452952 0.019278675 -125.25972 0 619200 -125.25972 -125.25972 -0.009801767 0.00012399578 -0.028555942 -0.00097335495 -125.25972 0 619300 -125.25972 -125.25972 -0.00032215018 -0.00012233211 -0.00014766877 -0.00069644967 -125.25972 0 619400 -125.25972 -125.25972 -0.00082311707 -0.0011766886 -0.00058626805 -0.00070639454 -125.25972 0 619439 -125.25972 -125.25972 1.9498595e-06 -1.0994984e-07 3.4608088e-06 2.4987196e-06 -125.25972 0 Loop time of 1.40796 on 1 procs for 372 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.259721263 -125.259721304 -125.259721304 Force two-norm initial, final = 0.00830905 2.70951e-08 Force max component initial, final = 0.00566689 8.55764e-09 Final line search alpha, max atom move = 1 8.55764e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056517 | 0.056517 | 0.056517 | 0.0 | 4.01 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.016122 | 0.016122 | 0.016122 | 0.0 | 1.15 Other | | 0.08337 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 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 : 619439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619439 -125.2696 -125.2696 -21.528075 9.524506 -8.15754 -65.95119 -125.2696 0 619500 -125.26974 -125.26974 2.4755266 3.4594246 3.8309315 0.13622352 -125.26974 0 619600 -125.26975 -125.26975 -0.36942485 -0.57082035 -0.50410157 -0.033352611 -125.26975 0 619700 -125.26975 -125.26975 -0.0087721322 -0.10197497 -0.017999349 0.093657919 -125.26975 0 619800 -125.26975 -125.26975 0.061696959 0.098903844 -0.026783261 0.11297029 -125.26975 0 619900 -125.26975 -125.26975 -0.0023133481 -0.024938255 0.011964038 0.0060341729 -125.26975 0 620000 -125.26975 -125.26975 -0.0002474518 0.00069871722 0.0023449773 -0.00378605 -125.26975 0 620100 -125.26975 -125.26975 1.0447941e-05 0.00054901066 -0.00039850786 -0.00011915898 -125.26975 0 620200 -125.26975 -125.26975 -2.195869e-07 2.3297923e-07 -6.0965016e-07 -2.8208978e-07 -125.26975 0 620300 -125.26975 -125.26975 1.1552625e-08 1.3635189e-08 4.6961623e-10 2.055307e-08 -125.26975 0 620317 -125.26975 -125.26975 2.2983686e-09 2.8265644e-09 1.7376495e-09 2.330892e-09 -125.26975 0 Loop time of 2.56069 on 1 procs for 878 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.269603113 -125.269746411 -125.269746411 Force two-norm initial, final = 0.169426 1.48855e-11 Force max component initial, final = 0.163079 6.98874e-12 Final line search alpha, max atom move = 1 6.98874e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0785 | 2.0785 | 2.0785 | 0.0 | 81.17 Neigh | 0.090942 | 0.090942 | 0.090942 | 0.0 | 3.55 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 4.47 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.04 Other | | 0.2754 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 620317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620317 -125.28923 -125.28923 -42.972625 16.936122 -14.042909 -131.81109 -125.28923 0 620400 -125.28979 -125.28979 0.4534183 2.2519278 0.87742565 -1.7690986 -125.28979 0 620500 -125.2898 -125.2898 -0.62737353 -0.028522986 -0.5755035 -1.2780941 -125.2898 0 620600 -125.2898 -125.2898 -0.33605455 -0.32454411 -0.51036379 -0.17325574 -125.2898 0 620700 -125.2898 -125.2898 0.0077297387 0.081696302 0.0015594963 -0.060066583 -125.2898 0 620800 -125.2898 -125.2898 0.0012111089 -0.0021602617 0.0090409444 -0.0032473559 -125.2898 0 620900 -125.2898 -125.2898 0.0045663632 0.0074922482 0.0056152623 0.00059157918 -125.2898 0 621000 -125.2898 -125.2898 0.00051742751 0.00037453238 0.00047552386 0.00070222628 -125.2898 0 621100 -125.2898 -125.2898 2.9180721e-05 2.740433e-05 2.8514704e-05 3.162313e-05 -125.2898 0 621200 -125.2898 -125.2898 -1.2766299e-06 -1.132156e-05 3.8745801e-07 7.1042119e-06 -125.2898 0 621300 -125.2898 -125.2898 5.2929715e-06 3.6629315e-06 5.3420993e-06 6.8738838e-06 -125.2898 0 621400 -125.2898 -125.2898 1.910695e-08 1.8299527e-07 1.0561191e-07 -2.3128633e-07 -125.2898 0 621482 -125.2898 -125.2898 -3.1572521e-09 -2.5844704e-09 4.7650517e-09 -1.1652338e-08 -125.2898 0 Loop time of 3.80609 on 1 procs for 1165 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.289231181 -125.28980443 -125.28980443 Force two-norm initial, final = 0.337173 3.23701e-11 Force max component initial, final = 0.325909 2.88111e-11 Final line search alpha, max atom move = 1 2.88111e-11 Iterations, force evaluations = 1165 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0359 | 3.0359 | 3.0359 | 0.0 | 79.76 Neigh | 0.19507 | 0.19507 | 0.19507 | 0.0 | 5.13 Comm | 0.18406 | 0.18406 | 0.18406 | 0.0 | 4.84 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.017157 | 0.017157 | 0.017157 | 0.0 | 0.45 Other | | 0.3736 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621482 -125.31864 -125.31864 -61.635483 23.366807 -20.128407 -188.14485 -125.31864 0 621500 -125.31971 -125.31971 -13.759335 -7.4864193 -29.112755 -4.6788301 -125.31971 0 621600 -125.31989 -125.31989 0.035350267 0.91438174 0.017173669 -0.82550461 -125.31989 0 621700 -125.31989 -125.31989 -0.76043014 0.14879665 -1.8039196 -0.62616749 -125.31989 0 621800 -125.31989 -125.31989 -0.11539795 0.019141991 -0.24882664 -0.11650918 -125.31989 0 621900 -125.31989 -125.31989 -0.033551399 -0.048158287 -0.037772491 -0.01472342 -125.31989 0 622000 -125.31989 -125.31989 2.8969987e-05 -1.5082455e-05 5.4244714e-05 4.7747702e-05 -125.31989 0 622100 -125.31989 -125.31989 1.1715137e-07 -3.3742302e-08 1.0448121e-06 -6.5961567e-07 -125.31989 0 622109 -125.31989 -125.31989 4.0368194e-06 5.6017784e-06 4.4369059e-06 2.071774e-06 -125.31989 0 Loop time of 2.25472 on 1 procs for 627 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.318641403 -125.319889582 -125.319889582 Force two-norm initial, final = 0.481656 1.86832e-08 Force max component initial, final = 0.465131 1.38455e-08 Final line search alpha, max atom move = 1 1.38455e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7229 | 1.7229 | 1.7229 | 0.0 | 76.41 Neigh | 0.25033 | 0.25033 | 0.25033 | 0.0 | 11.10 Comm | 0.066942 | 0.066942 | 0.066942 | 0.0 | 2.97 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.04 Other | | 0.2135 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 110 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 : 622109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622109 -125.35773 -125.35773 -81.705945 27.597862 -27.36848 -245.34722 -125.35773 0 622200 -125.35985 -125.35985 -1.2342718 -0.73815959 -1.7962444 -1.1684115 -125.35985 0 622300 -125.35989 -125.35989 -0.22369331 -0.27072618 1.1274182 -1.5277719 -125.35989 0 622400 -125.35989 -125.35989 -0.67095064 -0.16529257 -0.56960817 -1.2779512 -125.35989 0 622500 -125.35989 -125.35989 0.034845341 -0.13199259 0.22659107 0.0099375438 -125.35989 0 622600 -125.35989 -125.35989 0.017278618 -0.050291094 0.0029055157 0.099221432 -125.35989 0 622700 -125.35989 -125.35989 0.015846249 0.0088318124 0.033154748 0.005552187 -125.35989 0 622800 -125.35989 -125.35989 0.0057874843 0.004147889 -0.0041805345 0.017395098 -125.35989 0 622900 -125.35989 -125.35989 -3.5670272e-05 0.00036833452 -0.00050580127 3.0455931e-05 -125.35989 0 623000 -125.35989 -125.35989 -2.8655133e-08 3.9463976e-07 -3.5810303e-07 -1.2250213e-07 -125.35989 0 623100 -125.35989 -125.35989 -1.3563667e-09 -7.5954307e-09 -2.0464037e-08 2.3990368e-08 -125.35989 0 623200 -125.35989 -125.35989 -1.623604e-09 1.4182754e-09 -4.139328e-09 -2.1497594e-09 -125.35989 0 623224 -125.35989 -125.35989 -6.7717222e-11 -2.7116077e-10 2.5403292e-10 -1.8602382e-10 -125.35989 0 Loop time of 4.05835 on 1 procs for 1115 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.357728445 -125.359892757 -125.359892757 Force two-norm initial, final = 0.627557 1.55969e-12 Force max component initial, final = 0.606422 6.70019e-13 Final line search alpha, max atom move = 1 6.70019e-13 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0909 | 3.0909 | 3.0909 | 0.0 | 76.16 Neigh | 0.36565 | 0.36565 | 0.36565 | 0.0 | 9.01 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 3.96 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.03 Other | | 0.4392 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623224 -125.4062 -125.4062 -96.032981 36.856796 -31.222673 -293.73307 -125.4062 0 623300 -125.4093 -125.4093 -2.2168471 -0.87991209 -0.24241714 -5.5282121 -125.4093 0 623400 -125.4094 -125.4094 -1.253982 -0.7503107 -2.7803518 -0.23128364 -125.4094 0 623500 -125.40941 -125.40941 0.34851938 0.19912299 0.47240035 0.3740348 -125.40941 0 623600 -125.40941 -125.40941 -0.0045713984 -0.0081993749 0.014078001 -0.019592821 -125.40941 0 623700 -125.40941 -125.40941 0.0098625672 0.01738944 0.011258838 0.00093942407 -125.40941 0 623800 -125.40941 -125.40941 -2.363985e-05 -8.314911e-06 2.8244663e-05 -9.0849302e-05 -125.40941 0 623900 -125.40941 -125.40941 -0.00011418442 -8.1011333e-05 -5.5847106e-05 -0.00020569483 -125.40941 0 624000 -125.40941 -125.40941 -1.6452775e-08 -1.460627e-08 -1.6288518e-08 -1.8463537e-08 -125.40941 0 624052 -125.40941 -125.40941 -7.4019306e-10 -3.1869193e-09 -6.0055086e-09 6.9718487e-09 -125.40941 0 Loop time of 2.8449 on 1 procs for 828 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.406202951 -125.409405516 -125.409405516 Force two-norm initial, final = 0.752262 2.53587e-11 Force max component initial, final = 0.725821 1.7228e-11 Final line search alpha, max atom move = 1 1.7228e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2288 | 2.2288 | 2.2288 | 0.0 | 78.34 Neigh | 0.20093 | 0.20093 | 0.20093 | 0.0 | 7.06 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 3.85 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.04 Other | | 0.3043 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 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 : 624052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624052 -125.46299 -125.46299 -111.1137 40.708015 -37.724983 -336.32414 -125.46299 0 624100 -125.46711 -125.46711 1.7461078 -4.3270361 7.4302273 2.1351322 -125.46711 0 624200 -125.46724 -125.46724 -4.9288256 -2.9153546 -10.730984 -1.1401387 -125.46724 0 624300 -125.46725 -125.46725 0.13446946 0.14332155 0.48235751 -0.22227067 -125.46725 0 624400 -125.46725 -125.46725 -0.53659989 -0.31132985 -1.0409308 -0.25753899 -125.46725 0 624500 -125.46725 -125.46725 -0.022218535 0.015950978 -0.0020125628 -0.080594021 -125.46725 0 624600 -125.46725 -125.46725 -0.018420936 -0.036928592 -0.019987186 0.0016529698 -125.46725 0 624700 -125.46725 -125.46725 -0.017797857 -0.01941449 -0.025162671 -0.0088164095 -125.46725 0 624800 -125.46725 -125.46725 1.1325188e-05 1.6081426e-05 -1.6564172e-06 1.9550555e-05 -125.46725 0 624900 -125.46725 -125.46725 2.7466785e-06 2.4503711e-06 2.7562662e-06 3.0333982e-06 -125.46725 0 625000 -125.46725 -125.46725 -6.1419132e-10 -1.1701686e-08 -8.1760197e-09 1.8035131e-08 -125.46725 0 625055 -125.46725 -125.46725 9.5912386e-10 2.7531393e-10 2.6015613e-09 4.962908e-13 -125.46725 0 Loop time of 3.0369 on 1 procs for 1003 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.462986688 -125.467253149 -125.467253149 Force two-norm initial, final = 0.861318 6.93079e-12 Force max component initial, final = 0.8308 6.42445e-12 Final line search alpha, max atom move = 1 6.42445e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3564 | 2.3564 | 2.3564 | 0.0 | 77.59 Neigh | 0.27131 | 0.27131 | 0.27131 | 0.0 | 8.93 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 3.29 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.04 Other | | 0.3077 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625055 -125.52592 -125.52592 -122.86972 42.479497 -44.298186 -366.79046 -125.52592 0 625100 -125.53075 -125.53075 17.881559 12.596113 -12.717531 53.766095 -125.53075 0 625200 -125.531 -125.531 -1.8074722 -3.3230067 -2.0163238 -0.083086064 -125.531 0 625300 -125.53101 -125.53101 0.65269707 0.82748889 -0.88513147 2.0157338 -125.53101 0 625400 -125.53102 -125.53102 -0.11222663 -0.30351905 -0.14860091 0.11544007 -125.53102 0 625500 -125.53102 -125.53102 0.078083703 0.39218316 0.096279953 -0.25421201 -125.53102 0 625600 -125.53102 -125.53102 0.065760887 0.073857845 0.044578026 0.078846789 -125.53102 0 625700 -125.53102 -125.53102 0.031223507 -0.0048332354 0.013971511 0.084532244 -125.53102 0 625800 -125.53102 -125.53102 -0.00065154868 -0.025696007 -0.044222876 0.067964237 -125.53102 0 625900 -125.53102 -125.53102 0.006115061 0.0069615534 0.0058850344 0.0054985952 -125.53102 0 626000 -125.53102 -125.53102 -0.00013316444 -0.00052446905 -8.2959041e-05 0.00020793478 -125.53102 0 626100 -125.53102 -125.53102 -8.330056e-07 5.336765e-06 -2.0071327e-06 -5.8286491e-06 -125.53102 0 626113 -125.53102 -125.53102 -5.4763124e-07 -1.0399509e-06 -7.5348359e-07 1.5054079e-07 -125.53102 0 Loop time of 3.65795 on 1 procs for 1058 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.525921899 -125.531016416 -125.531016416 Force two-norm initial, final = 0.939268 3.51494e-09 Force max component initial, final = 0.905731 2.5667e-09 Final line search alpha, max atom move = 1 2.5667e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7804 | 2.7804 | 2.7804 | 0.0 | 76.01 Neigh | 0.32845 | 0.32845 | 0.32845 | 0.0 | 8.98 Comm | 0.17521 | 0.17521 | 0.17521 | 0.0 | 4.79 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.48 Other | | 0.3562 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626113 -125.59092 -125.59092 -122.26583 44.558409 -47.621047 -363.73484 -125.59092 0 626200 -125.596 -125.596 1.8638562 1.3607602 1.0260887 3.2047195 -125.596 0 626300 -125.59608 -125.59608 -0.63217716 -0.36102374 -0.21566624 -1.3198415 -125.59608 0 626400 -125.59608 -125.59608 0.21678792 0.2073714 0.58300009 -0.14000774 -125.59608 0 626500 -125.59608 -125.59608 -0.16657517 -0.31529306 -0.079104521 -0.10532794 -125.59608 0 626600 -125.59608 -125.59608 0.022011896 0.010222668 0.016749835 0.039063186 -125.59608 0 626700 -125.59608 -125.59608 -0.0001331279 -0.0019057809 0.0043695345 -0.0028631373 -125.59608 0 626800 -125.59608 -125.59608 -0.0035799219 0.0030542462 0.0029462474 -0.016740259 -125.59608 0 626900 -125.59608 -125.59608 -9.8190459e-06 0.00013284185 -0.00015180771 -1.0491272e-05 -125.59608 0 626926 -125.59608 -125.59608 -1.2012148e-05 -0.00020058683 0.00027066688 -0.00010611649 -125.59608 0 Loop time of 2.86317 on 1 procs for 813 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.590915251 -125.596084992 -125.596084992 Force two-norm initial, final = 0.933771 8.73355e-07 Force max component initial, final = 0.89783 6.67902e-07 Final line search alpha, max atom move = 1 6.67902e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1605 | 2.1605 | 2.1605 | 0.0 | 75.46 Neigh | 0.3043 | 0.3043 | 0.3043 | 0.0 | 10.63 Comm | 0.09397 | 0.09397 | 0.09397 | 0.0 | 3.28 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.3032 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626926 -125.65065 -125.65065 -110.91024 42.96233 -49.08206 -326.61098 -125.65065 0 627000 -125.65479 -125.65479 11.316855 -4.0837056 33.210028 4.8242438 -125.65479 0 627100 -125.65487 -125.65487 -0.10945889 -0.17502453 -0.12405788 -0.029294273 -125.65487 0 627200 -125.65487 -125.65487 -0.068476064 -0.16835942 -0.37763794 0.34056916 -125.65487 0 627300 -125.65487 -125.65487 -0.0009550277 0.0042792198 -0.0024620366 -0.0046822663 -125.65487 0 627400 -125.65487 -125.65487 0.00026014953 -0.00014910298 2.0495362e-05 0.00090905622 -125.65487 0 627500 -125.65487 -125.65487 4.3834507e-05 1.8674025e-05 6.6856095e-05 4.5973401e-05 -125.65487 0 627600 -125.65487 -125.65487 3.769441e-08 1.9679446e-07 4.9646823e-07 -5.8017946e-07 -125.65487 0 627700 -125.65487 -125.65487 -2.0440683e-08 -1.9934063e-08 5.7784656e-09 -4.716645e-08 -125.65487 0 627710 -125.65487 -125.65487 1.4843679e-09 -5.0772543e-09 -8.8443417e-09 1.83747e-08 -125.65487 0 Loop time of 2.63228 on 1 procs for 784 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.650648283 -125.654866495 -125.654866495 Force two-norm initial, final = 0.841541 5.40296e-11 Force max component initial, final = 0.805888 4.53414e-11 Final line search alpha, max atom move = 1 4.53414e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9802 | 1.9802 | 1.9802 | 0.0 | 75.23 Neigh | 0.28383 | 0.28383 | 0.28383 | 0.0 | 10.78 Comm | 0.09234 | 0.09234 | 0.09234 | 0.0 | 3.51 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.04 Other | | 0.2747 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 Neighbor list builds = 118 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 : 627710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627710 -125.69494 -125.69494 -80.639136 38.554894 -44.008227 -236.46408 -125.69494 0 627800 -125.69711 -125.69711 -22.855209 -18.032429 -21.446248 -29.086949 -125.69711 0 627900 -125.69713 -125.69713 -0.55817619 -0.5347787 -0.85606844 -0.28368144 -125.69713 0 628000 -125.69713 -125.69713 -0.039326664 -0.039602458 -0.16263768 0.084260146 -125.69713 0 628100 -125.69713 -125.69713 -0.0084797554 -0.014107006 -0.010834329 -0.00049793064 -125.69713 0 628200 -125.69713 -125.69713 -0.00040524352 -0.0022656525 0.0037523787 -0.0027024568 -125.69713 0 628300 -125.69713 -125.69713 -8.056903e-07 -7.3861906e-06 3.2778751e-06 1.6912445e-06 -125.69713 0 628400 -125.69713 -125.69713 -6.0024556e-07 -4.5333048e-07 -7.5650118e-07 -5.9090502e-07 -125.69713 0 628470 -125.69713 -125.69713 -1.8570787e-07 1.4034055e-09 -3.4392536e-07 -2.1460164e-07 -125.69713 0 Loop time of 2.51601 on 1 procs for 760 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.694936712 -125.697132337 -125.697132337 Force two-norm initial, final = 0.615318 1.00159e-09 Force max component initial, final = 0.583261 8.48201e-10 Final line search alpha, max atom move = 1 8.48201e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9854 | 1.9854 | 1.9854 | 0.0 | 78.91 Neigh | 0.15213 | 0.15213 | 0.15213 | 0.0 | 6.05 Comm | 0.12274 | 0.12274 | 0.12274 | 0.0 | 4.88 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.03 Other | | 0.2548 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628470 -125.71205 -125.71205 -28.28594 33.566577 -31.801397 -86.623 -125.71205 0 628500 -125.71232 -125.71232 -1.1069695 -0.29362208 -2.2914705 -0.73581599 -125.71232 0 628600 -125.71235 -125.71235 0.041670712 0.40691309 -0.088006898 -0.19389405 -125.71235 0 628700 -125.71235 -125.71235 -0.0091172446 -0.0069474637 -0.042026931 0.02162266 -125.71235 0 628800 -125.71235 -125.71235 -0.030659685 -0.067791865 -0.089047896 0.064860707 -125.71235 0 628820 -125.71235 -125.71235 -0.0092843955 -0.010425346 -0.01650732 -0.0009205208 -125.71235 0 Loop time of 1.24527 on 1 procs for 350 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.712047336 -125.712347675 -125.712347675 Force two-norm initial, final = 0.247223 6.74056e-05 Force max component initial, final = 0.213614 4.07069e-05 Final line search alpha, max atom move = 1 4.07069e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92028 | 0.92028 | 0.92028 | 0.0 | 73.90 Neigh | 0.097931 | 0.097931 | 0.097931 | 0.0 | 7.86 Comm | 0.038982 | 0.038982 | 0.038982 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.04 Other | | 0.1875 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 628820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628820 -125.69456 -125.69456 35.814163 21.540853 -14.956486 100.85812 -125.69456 0 628900 -125.69492 -125.69492 0.20203149 0.11726401 0.28983278 0.19899768 -125.69492 0 629000 -125.69493 -125.69493 -0.030221587 0.03500617 0.019643124 -0.14531406 -125.69493 0 629100 -125.69493 -125.69493 0.00045470063 -0.0063783271 0.0038729057 0.0038695233 -125.69493 0 629139 -125.69493 -125.69493 0.0089238956 0.0083933472 0.0086798159 0.0096985238 -125.69493 0 Loop time of 1.26209 on 1 procs for 319 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.694560391 -125.69492796 -125.69492796 Force two-norm initial, final = 0.263214 3.96748e-05 Force max component initial, final = 0.248699 2.39144e-05 Final line search alpha, max atom move = 1 2.39144e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87695 | 0.87695 | 0.87695 | 0.0 | 69.48 Neigh | 0.1852 | 0.1852 | 0.1852 | 0.0 | 14.67 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 1.74 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.03 Other | | 0.1775 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 629139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629139 -125.64502 -125.64502 100.38986 8.9762465 3.3687958 288.82453 -125.64502 0 629200 -125.64776 -125.64776 2.4564996 5.9278208 -0.30728368 1.7489617 -125.64776 0 629300 -125.64787 -125.64787 0.28556196 0.63524617 -0.96641722 1.1878569 -125.64787 0 629400 -125.64787 -125.64787 -0.16472377 -0.070435747 -0.1493895 -0.27434606 -125.64787 0 629500 -125.64787 -125.64787 0.0086642716 0.013347308 0.024103412 -0.011457906 -125.64787 0 629600 -125.64787 -125.64787 -0.0035145814 0.0082771883 0.0067457991 -0.025566732 -125.64787 0 629700 -125.64787 -125.64787 -0.00029255694 -0.0003757267 -0.00026424193 -0.00023770217 -125.64787 0 629800 -125.64787 -125.64787 -3.0198979e-06 -2.5818246e-05 3.783863e-05 -2.1080077e-05 -125.64787 0 629900 -125.64787 -125.64787 -3.1314832e-07 4.9286312e-08 -6.7604378e-07 -3.1268749e-07 -125.64787 0 629964 -125.64787 -125.64787 1.5501004e-10 8.3883652e-10 -3.4405663e-09 3.0667599e-09 -125.64787 0 Loop time of 2.78766 on 1 procs for 825 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 = -125.645021236 -125.647868705 -125.647868705 Force two-norm initial, final = 0.73099 2.21207e-11 Force max component initial, final = 0.712259 8.48671e-12 Final line search alpha, max atom move = 1 8.48671e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1472 | 2.1472 | 2.1472 | 0.0 | 77.02 Neigh | 0.14718 | 0.14718 | 0.14718 | 0.0 | 5.28 Comm | 0.088707 | 0.088707 | 0.088707 | 0.0 | 3.18 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.04 Other | | 0.4033 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 Neighbor list builds = 120 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 : 629964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629964 -125.57491 -125.57491 146.12589 -9.9790651 17.51649 430.84023 -125.57491 0 630000 -125.58037 -125.58037 16.019856 13.966585 2.8901781 31.202805 -125.58037 0 630100 -125.58089 -125.58089 -4.8613568 -19.19158 17.884754 -13.277244 -125.58089 0 630200 -125.5809 -125.5809 0.14870846 -0.52016625 3.2426499 -2.2763583 -125.5809 0 630300 -125.5809 -125.5809 -0.02372345 -0.029898971 -0.094248453 0.052977073 -125.5809 0 630400 -125.5809 -125.5809 0.021344457 0.054135184 -0.0057490459 0.015647233 -125.5809 0 630500 -125.5809 -125.5809 0.17764003 0.19077966 0.28845964 0.053680807 -125.5809 0 630600 -125.5809 -125.5809 0.048660227 0.092740128 0.063457295 -0.010216742 -125.5809 0 630700 -125.5809 -125.5809 0.0036006591 0.0059204444 -2.9490485e-05 0.0049110234 -125.5809 0 630800 -125.5809 -125.5809 6.0600072e-06 -4.4237676e-05 -1.9370866e-05 8.1788564e-05 -125.5809 0 630900 -125.5809 -125.5809 2.7294463e-05 1.3378881e-05 7.497613e-05 -6.471622e-06 -125.5809 0 631000 -125.5809 -125.5809 7.1831366e-07 6.374528e-07 7.5617557e-07 7.6131261e-07 -125.5809 0 631100 -125.5809 -125.5809 -4.6860423e-08 -7.726398e-08 -1.7830925e-08 -4.5486365e-08 -125.5809 0 631154 -125.5809 -125.5809 -3.9913752e-10 -1.4393081e-09 -6.2785062e-10 8.6974615e-10 -125.5809 0 Loop time of 3.68347 on 1 procs for 1190 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 = -125.574906858 -125.580904594 -125.580904594 Force two-norm initial, final = 1.09069 7.78471e-12 Force max component initial, final = 1.06275 3.55215e-12 Final line search alpha, max atom move = 1 3.55215e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8203 | 2.8203 | 2.8203 | 0.0 | 76.57 Neigh | 0.33744 | 0.33744 | 0.33744 | 0.0 | 9.16 Comm | 0.20703 | 0.20703 | 0.20703 | 0.0 | 5.62 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.04 Other | | 0.3169 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48755 ave 48755 max 48755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48755 Ave neighs/atom = 420.302 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631154 -125.49708 -125.49708 170.53219 -19.086035 25.597122 505.08547 -125.49708 0 631200 -125.50474 -125.50474 22.848351 64.937821 13.494418 -9.8871854 -125.50474 0 631300 -125.50501 -125.50501 2.7407892 -4.6932561 6.0866527 6.828971 -125.50501 0 631400 -125.50505 -125.50505 -0.062134578 0.22628781 -0.28153307 -0.13115847 -125.50505 0 631500 -125.50505 -125.50505 0.19920252 -0.086081446 0.38013732 0.30355169 -125.50505 0 631600 -125.50505 -125.50505 0.075542939 0.11975933 0.053116046 0.053753438 -125.50505 0 631700 -125.50505 -125.50505 0.010308118 0.0042599658 0.0030643646 0.023600024 -125.50505 0 631800 -125.50505 -125.50505 0.034852222 -0.0059877281 0.1291485 -0.018604108 -125.50505 0 631900 -125.50505 -125.50505 0.00065192272 -0.0036598821 -0.00051341753 0.0061290678 -125.50505 0 632000 -125.50505 -125.50505 -0.00012337351 0.0012181326 0.00028979196 -0.001878045 -125.50505 0 632100 -125.50505 -125.50505 -5.1980638e-06 -7.8355123e-05 -2.308532e-05 8.5846251e-05 -125.50505 0 632200 -125.50505 -125.50505 6.2899722e-08 3.5711032e-07 1.4891395e-07 -3.173251e-07 -125.50505 0 632300 -125.50505 -125.50505 -6.8963715e-09 -8.801722e-09 -2.7715083e-08 1.5827691e-08 -125.50505 0 632400 -125.50505 -125.50505 3.6890093e-09 3.2271524e-09 4.9688062e-09 2.8710693e-09 -125.50505 0 632424 -125.50505 -125.50505 2.2023329e-09 3.4346162e-09 -1.3810497e-09 4.5534321e-09 -125.50505 0 Loop time of 3.73637 on 1 procs for 1270 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.497084209 -125.50504963 -125.50504963 Force two-norm initial, final = 1.27962 1.66542e-11 Force max component initial, final = 1.24637 1.12355e-11 Final line search alpha, max atom move = 1 1.12355e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.881 | 2.881 | 2.881 | 0.0 | 77.11 Neigh | 0.28421 | 0.28421 | 0.28421 | 0.0 | 7.61 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 3.18 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.04 Other | | 0.4504 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632424 -125.42064 -125.42064 171.88259 -30.734594 28.222024 518.16033 -125.42064 0 632500 -125.42873 -125.42873 3.3449735 7.1386674 0.454143 2.4421101 -125.42873 0 632600 -125.42887 -125.42887 -1.7381635 -0.96752028 -2.227864 -2.0191061 -125.42887 0 632700 -125.42888 -125.42888 0.12480839 0.2961699 0.39867087 -0.32041559 -125.42888 0 632800 -125.42888 -125.42888 -0.10773226 0.087496003 -0.29475158 -0.1159412 -125.42888 0 632900 -125.42888 -125.42888 -0.0044819828 0.02735917 -0.036526222 -0.0042788961 -125.42888 0 632981 -125.42888 -125.42888 -0.014466204 -0.012317775 -0.02353345 -0.0075473877 -125.42888 0 Loop time of 1.81681 on 1 procs for 557 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 = -125.420640124 -125.428878578 -125.428878578 Force two-norm initial, final = 1.31431 6.8286e-05 Force max component initial, final = 1.27921 5.8122e-05 Final line search alpha, max atom move = 1 5.8122e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3568 | 1.3568 | 1.3568 | 0.0 | 74.68 Neigh | 0.26901 | 0.26901 | 0.26901 | 0.0 | 14.81 Comm | 0.071811 | 0.071811 | 0.071811 | 0.0 | 3.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.1184 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632981 -125.39558 -125.39558 68.898243 15.489917 -17.780566 208.98538 -125.39558 0 633000 -125.39679 -125.39679 -2.0350507 2.0578496 -1.7400306 -6.4229711 -125.39679 0 633100 -125.39699 -125.39699 10.312747 0.1480265 22.471925 8.3182886 -125.39699 0 633200 -125.397 -125.397 0.030506167 0.080815015 0.032370949 -0.021667465 -125.397 0 633300 -125.397 -125.397 -0.013623425 -0.0362583 0.073489523 -0.078101498 -125.397 0 633400 -125.397 -125.397 0.00020219831 0.00087947685 0.00043330029 -0.00070618221 -125.397 0 633500 -125.397 -125.397 -4.9575479e-06 -4.950214e-06 -5.5256702e-06 -4.3967595e-06 -125.397 0 633555 -125.397 -125.397 6.3334543e-08 8.9552837e-07 -3.6994914e-07 -3.355756e-07 -125.397 0 Loop time of 1.79568 on 1 procs for 574 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.395580656 -125.39700077 -125.39700077 Force two-norm initial, final = 0.531589 2.59388e-09 Force max component initial, final = 0.516177 2.21232e-09 Final line search alpha, max atom move = 1 2.21232e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 77.64 Neigh | 0.17792 | 0.17792 | 0.17792 | 0.0 | 9.91 Comm | 0.061665 | 0.061665 | 0.061665 | 0.0 | 3.43 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.1609 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 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 : 633555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633555 -125.3176 -125.3176 165.21925 -33.312423 21.678956 507.29122 -125.3176 0 633600 -125.32468 -125.32468 -3.9113153 -2.1348221 14.628053 -24.227177 -125.32468 0 633700 -125.32526 -125.32526 -0.33963788 -0.084522698 -0.43241885 -0.5019721 -125.32526 0 633800 -125.32527 -125.32527 -0.31317186 -0.080225268 -0.57039442 -0.28889589 -125.32527 0 633900 -125.32527 -125.32527 -1.5119331 -1.6470312 -2.1771172 -0.71165083 -125.32527 0 634000 -125.32527 -125.32527 -0.11588491 -0.094141136 0.011284409 -0.26479799 -125.32527 0 634100 -125.32527 -125.32527 -0.02909499 -0.071080844 -0.0073839177 -0.0088202087 -125.32527 0 634200 -125.32527 -125.32527 -0.028046645 -0.02706033 -0.066864041 0.0097844349 -125.32527 0 634300 -125.32527 -125.32527 0.00052973272 0.0026365255 0.0041956144 -0.0052429418 -125.32527 0 634400 -125.32527 -125.32527 3.3799819e-07 1.8428507e-05 1.6999659e-05 -3.4414171e-05 -125.32527 0 634500 -125.32527 -125.32527 -6.4571478e-06 -1.3576971e-05 2.385844e-05 -2.9652912e-05 -125.32527 0 634600 -125.32527 -125.32527 -2.8210924e-07 4.3565671e-07 -4.6811078e-07 -8.1387367e-07 -125.32527 0 634700 -125.32527 -125.32527 2.8867792e-10 -7.5961802e-11 -8.2435043e-11 1.0244306e-09 -125.32527 0 634743 -125.32527 -125.32527 6.6780407e-10 3.9177217e-10 1.0336093e-09 5.7803073e-10 -125.32527 0 Loop time of 3.53157 on 1 procs for 1188 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.317604346 -125.325268537 -125.325268537 Force two-norm initial, final = 1.2859 3.46509e-12 Force max component initial, final = 1.25322 2.55454e-12 Final line search alpha, max atom move = 1 2.55454e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7729 | 2.7729 | 2.7729 | 0.0 | 78.52 Neigh | 0.2429 | 0.2429 | 0.2429 | 0.0 | 6.88 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 3.28 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.04 Other | | 0.3981 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 121 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 : 634743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634743 -125.25657 -125.25657 143.70158 -34.729157 19.394332 446.43957 -125.25657 0 634800 -125.26233 -125.26233 -7.0009295 15.374399 -18.797238 -17.579949 -125.26233 0 634900 -125.26257 -125.26257 -1.5010842 -2.905514 0.32437604 -1.9221147 -125.26257 0 635000 -125.26259 -125.26259 -0.064089408 -0.075224356 -0.086291392 -0.030752475 -125.26259 0 635100 -125.26259 -125.26259 0.034747214 -0.036201121 0.010071702 0.13037106 -125.26259 0 635200 -125.26259 -125.26259 0.0080709226 0.020205388 -0.014349789 0.018357168 -125.26259 0 635300 -125.26259 -125.26259 4.6696072e-05 -1.1601379e-05 5.3413217e-05 9.8276377e-05 -125.26259 0 635400 -125.26259 -125.26259 8.4990906e-05 0.00010068724 5.4439031e-05 9.984645e-05 -125.26259 0 635500 -125.26259 -125.26259 3.6590506e-07 -4.6284521e-08 7.3184416e-07 4.1215554e-07 -125.26259 0 635574 -125.26259 -125.26259 -6.6962043e-10 1.0126708e-09 -1.0141897e-09 -2.0073424e-09 -125.26259 0 Loop time of 2.55441 on 1 procs for 831 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.256567454 -125.262587427 -125.262587427 Force two-norm initial, final = 1.13289 1.78488e-11 Force max component initial, final = 1.10342 4.96126e-12 Final line search alpha, max atom move = 1 4.96126e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9141 | 1.9141 | 1.9141 | 0.0 | 74.93 Neigh | 0.23713 | 0.23713 | 0.23713 | 0.0 | 9.28 Comm | 0.17454 | 0.17454 | 0.17454 | 0.0 | 6.83 Output | 0.015894 | 0.015894 | 0.015894 | 0.0 | 0.62 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.04 Other | | 0.2117 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635574 -125.20541 -125.20541 120.95077 -33.609339 18.115125 378.34652 -125.20541 0 635600 -125.20928 -125.20928 -10.031674 -5.3432912 -8.2534299 -16.498301 -125.20928 0 635700 -125.2097 -125.2097 -7.144634 -22.015574 9.4344058 -8.8527336 -125.2097 0 635800 -125.20976 -125.20976 -0.2413169 -0.43513862 -0.20841272 -0.080399358 -125.20976 0 635900 -125.20976 -125.20976 0.23333745 0.86909813 -0.6443245 0.47523873 -125.20976 0 636000 -125.20976 -125.20976 0.020517295 0.053918584 -0.014009523 0.021642825 -125.20976 0 636100 -125.20976 -125.20976 0.00062679414 0.0015189689 0.0011422707 -0.00078085725 -125.20976 0 636141 -125.20976 -125.20976 -0.0010050684 -0.00090955467 -0.0008348747 -0.0012707758 -125.20976 0 Loop time of 1.85756 on 1 procs for 567 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.205409145 -125.209762807 -125.209762807 Force two-norm initial, final = 0.961215 4.50274e-06 Force max component initial, final = 0.935527 3.14218e-06 Final line search alpha, max atom move = 1 3.14218e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 68.22 Neigh | 0.30093 | 0.30093 | 0.30093 | 0.0 | 16.20 Comm | 0.048951 | 0.048951 | 0.048951 | 0.0 | 2.64 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 Other | | 0.2397 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636141 -125.16403 -125.16403 98.444684 -28.325082 14.171584 309.48755 -125.16403 0 636200 -125.16679 -125.16679 1.1610141 18.496634 -12.339017 -2.6745746 -125.16679 0 636300 -125.16695 -125.16695 -2.4099399 -1.0436793 -3.2070681 -2.9790723 -125.16695 0 636400 -125.16696 -125.16696 -0.16531523 0.39492506 -0.85159682 -0.039273935 -125.16696 0 636500 -125.16696 -125.16696 -0.35571335 -0.32573613 -0.50596934 -0.23543459 -125.16696 0 636600 -125.16696 -125.16696 -0.14694234 -0.084433377 -0.26852629 -0.087867356 -125.16696 0 636700 -125.16696 -125.16696 -0.018158337 -0.047082347 -0.041975197 0.034582534 -125.16696 0 636800 -125.16696 -125.16696 -0.015718961 -0.0032021623 2.8875755e-05 -0.043983596 -125.16696 0 636900 -125.16696 -125.16696 -0.0010068637 -0.001131947 -0.00087933836 -0.0010093057 -125.16696 0 637000 -125.16696 -125.16696 -1.6391898e-05 -3.7473526e-05 4.8644118e-06 -1.656658e-05 -125.16696 0 637100 -125.16696 -125.16696 -4.9733497e-08 -4.6823253e-08 -5.9642948e-08 -4.2734292e-08 -125.16696 0 637200 -125.16696 -125.16696 -3.3426907e-09 -3.5382925e-09 -2.1565113e-09 -4.3332684e-09 -125.16696 0 637218 -125.16696 -125.16696 -6.3636925e-10 2.1503417e-09 -4.7395318e-09 6.8008237e-10 -125.16696 0 Loop time of 3.28169 on 1 procs for 1077 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.164029612 -125.166957179 -125.166957179 Force two-norm initial, final = 0.78622 1.49324e-11 Force max component initial, final = 0.765546 1.17269e-11 Final line search alpha, max atom move = 1 1.17269e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5704 | 2.5704 | 2.5704 | 0.0 | 78.33 Neigh | 0.18005 | 0.18005 | 0.18005 | 0.0 | 5.49 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 3.88 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.04 Other | | 0.4022 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637218 -125.13226 -125.13226 75.769748 -22.003541 11.028481 238.2843 -125.13226 0 637300 -125.13397 -125.13397 7.4668649 16.193725 -0.33882598 6.5456962 -125.13397 0 637400 -125.13401 -125.13401 -0.47069328 0.51383829 -1.1809225 -0.74499569 -125.13401 0 637500 -125.13401 -125.13401 -0.15720241 0.19241491 -0.5539577 -0.11006444 -125.13401 0 637600 -125.13401 -125.13401 -0.29424493 0.23831915 0.22747655 -1.3485305 -125.13401 0 637700 -125.13401 -125.13401 -0.013580797 -0.023959834 -0.027433324 0.010650767 -125.13401 0 637800 -125.13401 -125.13401 0.012594905 0.021097121 0.018004736 -0.0013171411 -125.13401 0 637900 -125.13401 -125.13401 -0.00017348221 -0.0005267414 -0.00012343767 0.00012973245 -125.13401 0 638000 -125.13401 -125.13401 -1.0595616e-08 8.54682e-08 -1.1078125e-07 -6.4738014e-09 -125.13401 0 638100 -125.13401 -125.13401 -1.0684082e-09 -9.648132e-10 -1.7306009e-09 -5.098105e-10 -125.13401 0 638153 -125.13401 -125.13401 -3.1600437e-10 1.7547885e-12 -9.574303e-10 7.6623918e-12 -125.13401 0 Loop time of 2.75375 on 1 procs for 935 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.132260852 -125.134014802 -125.134014802 Force two-norm initial, final = 0.605385 2.53582e-12 Force max component initial, final = 0.589603 2.36956e-12 Final line search alpha, max atom move = 1 2.36956e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1847 | 2.1847 | 2.1847 | 0.0 | 79.34 Neigh | 0.20838 | 0.20838 | 0.20838 | 0.0 | 7.57 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 4.14 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.04 Other | | 0.2454 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 638153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638153 -125.10985 -125.10985 51.268785 -20.330106 6.9037965 167.23266 -125.10985 0 638200 -125.11069 -125.11069 3.5474846 5.1811329 17.969221 -12.5079 -125.11069 0 638300 -125.11072 -125.11072 -0.27808221 -0.52273304 -0.91857166 0.60705808 -125.11072 0 638400 -125.11073 -125.11073 0.029686345 0.068811692 -0.022920004 0.043167349 -125.11073 0 638500 -125.11073 -125.11073 0.013789109 0.011267052 0.016821433 0.013278841 -125.11073 0 638600 -125.11073 -125.11073 3.092779e-05 0.00082046306 -0.00057967933 -0.00014800036 -125.11073 0 638655 -125.11073 -125.11073 -1.3253476e-06 -8.2072229e-06 4.1197873e-06 1.1139293e-07 -125.11073 0 Loop time of 1.54848 on 1 procs for 502 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.109846644 -125.110725751 -125.110725751 Force two-norm initial, final = 0.426084 1.15526e-07 Force max component initial, final = 0.413897 2.30285e-08 Final line search alpha, max atom move = 1 2.30285e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 79.10 Neigh | 0.14248 | 0.14248 | 0.14248 | 0.0 | 9.20 Comm | 0.062078 | 0.062078 | 0.062078 | 0.0 | 4.01 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.04 Other | | 0.1183 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 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 : 638655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638655 -125.09653 -125.09653 33.324912 -7.3296757 5.4133474 101.89107 -125.09653 0 638700 -125.09683 -125.09683 4.5494221 1.4658099 8.2729653 3.9094912 -125.09683 0 638800 -125.09685 -125.09685 -0.20466884 -0.179689 -0.39969657 -0.034620955 -125.09685 0 638900 -125.09685 -125.09685 0.026247559 0.033040026 -0.016182672 0.061885323 -125.09685 0 639000 -125.09685 -125.09685 -0.072331613 -0.062229509 -0.10292442 -0.051840913 -125.09685 0 639097 -125.09685 -125.09685 -0.0029296018 0.0024708807 -0.014148955 0.002889269 -125.09685 0 Loop time of 1.31814 on 1 procs for 442 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 = -125.096525374 -125.096846697 -125.096846697 Force two-norm initial, final = 0.258328 4.77394e-05 Force max component initial, final = 0.252221 3.50279e-05 Final line search alpha, max atom move = 1 3.50279e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 78.10 Neigh | 0.10126 | 0.10126 | 0.10126 | 0.0 | 7.68 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 2.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.04 Other | | 0.1489 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 639097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639097 -125.09222 -125.09222 9.4631827 -3.8121646 1.1537831 31.04793 -125.09222 0 639100 -125.09222 -125.09222 7.7571682 3.7660223 2.4300738 17.075408 -125.09222 0 639200 -125.09225 -125.09225 -0.07761339 0.19930588 -0.83589033 0.40374428 -125.09225 0 639300 -125.09226 -125.09226 -0.14237959 -0.11802374 0.20934592 -0.51846095 -125.09226 0 639400 -125.09226 -125.09226 0.03885622 0.059212285 0.089248437 -0.031892061 -125.09226 0 639500 -125.09226 -125.09226 0.0002551697 -0.00060409095 0.0099939386 -0.0086243386 -125.09226 0 639600 -125.09226 -125.09226 -0.00027730681 -0.00012633499 -0.0013052604 0.00059967497 -125.09226 0 639700 -125.09226 -125.09226 3.2805763e-08 3.2397007e-07 1.219421e-07 -3.4749488e-07 -125.09226 0 639800 -125.09226 -125.09226 -1.5452176e-07 -2.6725247e-07 -5.5162582e-08 -1.4115023e-07 -125.09226 0 639814 -125.09226 -125.09226 -5.1753679e-09 1.3366551e-08 2.9461335e-09 -3.1838789e-08 -125.09226 0 Loop time of 2.08724 on 1 procs for 717 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 = -125.09222149 -125.09225514 -125.09225514 Force two-norm initial, final = 0.0792755 1.2355e-10 Force max component initial, final = 0.0768647 7.88226e-11 Final line search alpha, max atom move = 1 7.88226e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7069 | 1.7069 | 1.7069 | 0.0 | 81.78 Neigh | 0.098612 | 0.098612 | 0.098612 | 0.0 | 4.72 Comm | 0.088508 | 0.088508 | 0.088508 | 0.0 | 4.24 Output | 0.012492 | 0.012492 | 0.012492 | 0.0 | 0.60 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.04 Other | | 0.1799 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 639814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639814 -125.09686 -125.09686 -9.6586326 4.0115633 -1.462983 -31.524478 -125.09686 0 639900 -125.09689 -125.09689 -0.27045802 -0.19633858 -0.72902138 0.11398592 -125.09689 0 640000 -125.09689 -125.09689 -0.13384346 -0.25368794 -0.39226068 0.24441823 -125.09689 0 640100 -125.09689 -125.09689 -0.036331719 0.0026930372 -0.12691032 0.015222129 -125.09689 0 640200 -125.09689 -125.09689 0.011102277 -0.0023659047 0.016376745 0.01929599 -125.09689 0 640300 -125.09689 -125.09689 0.0049509983 -0.0074396508 0.033383475 -0.011090829 -125.09689 0 640339 -125.09689 -125.09689 -0.00069205513 -0.0015014695 -0.0010817115 0.00050701564 -125.09689 0 Loop time of 1.39885 on 1 procs for 525 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.096855541 -125.096888676 -125.096888676 Force two-norm initial, final = 0.0804133 8.5756e-06 Force max component initial, final = 0.0780471 3.71714e-06 Final line search alpha, max atom move = 1 3.71714e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 83.96 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 1.73 Comm | 0.056873 | 0.056873 | 0.056873 | 0.0 | 4.07 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.05 Other | | 0.1426 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 640339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640339 -125.11048 -125.11048 -29.122558 10.565024 -3.4001411 -94.532556 -125.11048 0 640400 -125.11077 -125.11077 3.2410497 8.2758806 -2.1325539 3.5798224 -125.11077 0 640500 -125.11078 -125.11078 0.071192622 0.077969429 0.21179384 -0.076185401 -125.11078 0 640600 -125.11078 -125.11078 0.016070921 0.01275865 0.037408101 -0.0019539876 -125.11078 0 640700 -125.11078 -125.11078 0.012654564 0.019062579 0.023824436 -0.0049233236 -125.11078 0 640800 -125.11078 -125.11078 0.00071799619 0.00034949087 0.00095198411 0.00085251359 -125.11078 0 640900 -125.11078 -125.11078 1.6456744e-05 1.8433998e-05 1.2457221e-05 1.8479013e-05 -125.11078 0 641000 -125.11078 -125.11078 -3.2021936e-08 -9.8965836e-07 4.5324778e-07 4.4034478e-07 -125.11078 0 641100 -125.11078 -125.11078 4.4499397e-10 1.2019128e-09 -1.3332213e-08 1.3465282e-08 -125.11078 0 641200 -125.11078 -125.11078 -7.6508982e-10 8.1177044e-09 -4.547204e-08 3.5059066e-08 -125.11078 0 Loop time of 2.38285 on 1 procs for 861 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 = -125.110480212 -125.110781493 -125.110781493 Force two-norm initial, final = 0.240555 1.43923e-10 Force max component initial, final = 0.234032 1.12563e-10 Final line search alpha, max atom move = 1 1.12563e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9111 | 1.9111 | 1.9111 | 0.0 | 80.20 Neigh | 0.12787 | 0.12787 | 0.12787 | 0.0 | 5.37 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 4.28 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.04 Other | | 0.2407 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 67 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 : 641200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641200 -125.13322 -125.13322 -48.604549 17.151122 -6.561834 -156.40293 -125.13322 0 641300 -125.13405 -125.13405 -0.46137646 -0.42028723 -0.45413879 -0.50970335 -125.13405 0 641400 -125.13405 -125.13405 0.024375514 0.26468919 -0.42579519 0.23423254 -125.13405 0 641500 -125.13405 -125.13405 0.74761601 0.80277134 0.024069658 1.416007 -125.13405 0 641600 -125.13405 -125.13405 0.00039235283 -0.0014340965 0.0025748497 3.6305292e-05 -125.13405 0 641700 -125.13405 -125.13405 0.00016992956 -0.0010744069 0.0014686238 0.00011557176 -125.13405 0 641800 -125.13405 -125.13405 3.5654303e-06 6.2509425e-05 6.920165e-06 -5.8733299e-05 -125.13405 0 641900 -125.13405 -125.13405 7.9268715e-09 -6.0521471e-08 9.0324954e-08 -6.0228679e-09 -125.13405 0 642000 -125.13405 -125.13405 -1.2268503e-08 -1.2247753e-08 -7.5046481e-09 -1.7053106e-08 -125.13405 0 642050 -125.13405 -125.13405 -1.4108491e-09 -1.2994992e-09 -1.3337256e-09 -1.5993225e-09 -125.13405 0 Loop time of 2.48227 on 1 procs for 850 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.133216192 -125.134053457 -125.134053457 Force two-norm initial, final = 0.397936 7.58383e-12 Force max component initial, final = 0.387163 3.959e-12 Final line search alpha, max atom move = 1 3.959e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0494 | 2.0494 | 2.0494 | 0.0 | 82.56 Neigh | 0.11716 | 0.11716 | 0.11716 | 0.0 | 4.72 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 4.22 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.04 Other | | 0.2098 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 76 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 : 642050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642050 -125.16529 -125.16529 -69.009292 19.316844 -9.8882382 -216.45648 -125.16529 0 642100 -125.16685 -125.16685 2.1939926 3.8203044 0.43879147 2.3228819 -125.16685 0 642200 -125.16693 -125.16693 0.39312029 0.1813055 0.65251499 0.34554037 -125.16693 0 642300 -125.16693 -125.16693 0.17781563 0.12856504 0.10568108 0.29920076 -125.16693 0 642400 -125.16693 -125.16693 -0.28648215 -0.16848408 -0.1530547 -0.53790765 -125.16693 0 642500 -125.16693 -125.16693 -0.017983477 -0.033317444 -0.0018402794 -0.018792707 -125.16693 0 642600 -125.16693 -125.16693 -0.0011761343 -0.001558241 -0.0017397004 -0.0002304614 -125.16693 0 642700 -125.16693 -125.16693 -6.7240271e-05 -2.4161771e-05 -9.3623738e-05 -8.3935303e-05 -125.16693 0 642800 -125.16693 -125.16693 -5.3436868e-07 2.6441601e-05 -2.7182245e-05 -8.6246221e-07 -125.16693 0 642881 -125.16693 -125.16693 -2.9396526e-09 -1.3070633e-09 -3.1979911e-09 -4.3139033e-09 -125.16693 0 Loop time of 2.49231 on 1 procs for 831 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.165293426 -125.166930868 -125.166930868 Force two-norm initial, final = 0.549763 1.50416e-11 Force max component initial, final = 0.535728 1.06769e-11 Final line search alpha, max atom move = 1 1.06769e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9794 | 1.9794 | 1.9794 | 0.0 | 79.42 Neigh | 0.17136 | 0.17136 | 0.17136 | 0.0 | 6.88 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 4.62 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.04 Other | | 0.2252 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 642881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642881 -125.20697 -125.20697 -87.404589 24.254827 -12.338883 -274.12971 -125.20697 0 642900 -125.20926 -125.20926 -4.694326 -6.470195 9.0685087 -16.681292 -125.20926 0 643000 -125.20964 -125.20964 0.13788046 -1.4652514 1.7525557 0.12633706 -125.20964 0 643100 -125.20965 -125.20965 0.39147093 0.46865385 0.068539127 0.63721981 -125.20965 0 643200 -125.20965 -125.20965 -0.062690701 0.19151704 -0.51004259 0.13045344 -125.20965 0 643300 -125.20965 -125.20965 -0.13884853 -0.071954947 -0.21373613 -0.13085452 -125.20965 0 643400 -125.20965 -125.20965 -0.066109249 -0.03312797 -0.044112234 -0.12108754 -125.20965 0 643500 -125.20965 -125.20965 -0.06895966 -0.1173485 -0.03051961 -0.059010869 -125.20965 0 643600 -125.20965 -125.20965 0.099934572 -0.25238289 -0.079006877 0.63119348 -125.20965 0 643700 -125.20965 -125.20965 -0.0060750747 0.00046177623 -0.0052212654 -0.013465735 -125.20965 0 643800 -125.20965 -125.20965 -0.0053252684 -0.0015485948 -0.0053754572 -0.0090517531 -125.20965 0 643900 -125.20965 -125.20965 -5.4522193e-05 8.7395855e-06 0.00013467911 -0.00030698528 -125.20965 0 644000 -125.20965 -125.20965 -8.4612836e-06 -4.2801414e-06 -4.3452651e-06 -1.6758444e-05 -125.20965 0 644086 -125.20965 -125.20965 -5.1733195e-09 -1.2774375e-08 -1.4177907e-09 -1.3277927e-09 -125.20965 0 Loop time of 3.49105 on 1 procs for 1205 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 = -125.206970429 -125.209653911 -125.209653911 Force two-norm initial, final = 0.696187 4.30219e-11 Force max component initial, final = 0.678302 3.15978e-11 Final line search alpha, max atom move = 1 3.15978e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8283 | 2.8283 | 2.8283 | 0.0 | 81.02 Neigh | 0.17165 | 0.17165 | 0.17165 | 0.0 | 4.92 Comm | 0.091176 | 0.091176 | 0.091176 | 0.0 | 2.61 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0097394 | 0.0097394 | 0.0097394 | 0.0 | 0.28 Other | | 0.3899 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644086 -125.25842 -125.25842 -107.22965 26.125257 -17.146778 -330.66743 -125.25842 0 644100 -125.26164 -125.26164 80.627402 72.758364 58.110469 111.01337 -125.26164 0 644200 -125.26235 -125.26235 0.37709103 -0.14102793 0.9147868 0.35751422 -125.26235 0 644300 -125.26238 -125.26238 -0.1170323 0.088319931 -0.48773016 0.048313345 -125.26238 0 644400 -125.26238 -125.26238 -0.16155107 0.077049708 -0.076742515 -0.48496039 -125.26238 0 644500 -125.26238 -125.26238 0.23975083 0.29483 0.32759499 0.09682749 -125.26238 0 644600 -125.26238 -125.26238 0.015747739 0.028316223 0.030044308 -0.011117316 -125.26238 0 644700 -125.26238 -125.26238 0.0063639382 0.0122152 0.010960134 -0.0040835192 -125.26238 0 644800 -125.26238 -125.26238 -3.0574965e-05 8.0328653e-05 -2.6008299e-06 -0.00016945272 -125.26238 0 644900 -125.26238 -125.26238 9.9159541e-09 -2.9918484e-08 1.5114457e-09 5.8154901e-08 -125.26238 0 645000 -125.26238 -125.26238 8.5893973e-10 6.0241743e-09 -9.4807372e-09 6.0333821e-09 -125.26238 0 645078 -125.26238 -125.26238 7.8752067e-10 7.1841734e-10 2.6792761e-10 1.3762171e-09 -125.26238 0 Loop time of 2.99355 on 1 procs for 992 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.258416701 -125.26238315 -125.26238315 Force two-norm initial, final = 0.839248 4.11458e-12 Force max component initial, final = 0.817944 3.40425e-12 Final line search alpha, max atom move = 1 3.40425e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3297 | 2.3297 | 2.3297 | 0.0 | 77.82 Neigh | 0.2748 | 0.2748 | 0.2748 | 0.0 | 9.18 Comm | 0.07063 | 0.07063 | 0.07063 | 0.0 | 2.36 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.04 Other | | 0.317 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 134 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 : 645078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645078 -125.31961 -125.31961 -123.43406 26.82516 -18.118065 -379.00926 -125.31961 0 645100 -125.32432 -125.32432 -5.4416953 -3.3713703 -2.8518186 -10.101897 -125.32432 0 645200 -125.32498 -125.32498 5.9793705 13.153474 4.2663734 0.51826439 -125.32498 0 645300 -125.32499 -125.32499 -0.074277165 0.019150305 -0.055088607 -0.18689319 -125.32499 0 645400 -125.32499 -125.32499 -0.22967822 -0.7697036 -0.029034788 0.10970374 -125.32499 0 645500 -125.32499 -125.32499 0.014218246 0.048359713 -0.028350915 0.02264594 -125.32499 0 645600 -125.32499 -125.32499 0.0020384341 0.0075328819 -0.0031174089 0.0016998294 -125.32499 0 645700 -125.32499 -125.32499 5.5981606e-05 3.8935014e-05 7.2049572e-05 5.6960233e-05 -125.32499 0 645800 -125.32499 -125.32499 -1.2159123e-07 -1.4553145e-07 -1.0938377e-07 -1.0985849e-07 -125.32499 0 645900 -125.32499 -125.32499 -8.7778191e-09 -1.1031957e-08 -4.5135898e-09 -1.0787911e-08 -125.32499 0 646000 -125.32499 -125.32499 -1.4215607e-09 -3.2622115e-09 -3.4654503e-10 -6.5592551e-10 -125.32499 0 646030 -125.32499 -125.32499 -7.6652635e-10 -8.3057316e-10 -1.0489572e-09 -4.2004873e-10 -125.32499 0 Loop time of 2.87374 on 1 procs for 952 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.319606904 -125.324989389 -125.324989389 Force two-norm initial, final = 0.961368 4.78218e-12 Force max component initial, final = 0.937167 2.59273e-12 Final line search alpha, max atom move = 1 2.59273e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3114 | 2.3114 | 2.3114 | 0.0 | 80.43 Neigh | 0.22406 | 0.22406 | 0.22406 | 0.0 | 7.80 Comm | 0.071513 | 0.071513 | 0.071513 | 0.0 | 2.49 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.04 Other | | 0.2654 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646030 -125.38979 -125.38979 -137.65301 26.385373 -17.570609 -421.77381 -125.38979 0 646100 -125.39613 -125.39613 -5.5419426 0.38721654 1.927205 -18.940249 -125.39613 0 646200 -125.39652 -125.39652 1.2707747 1.1866872 0.76094951 1.8646874 -125.39652 0 646300 -125.39652 -125.39652 -0.31556308 -1.4571647 0.32825352 0.18222196 -125.39652 0 646400 -125.39652 -125.39652 -1.0264289 -1.290745 -0.69958759 -1.0889543 -125.39652 0 646500 -125.39652 -125.39652 0.66738912 0.48438662 0.50438819 1.0133926 -125.39652 0 646600 -125.39652 -125.39652 -0.042507337 -0.033784997 -0.10245282 0.0087158114 -125.39652 0 646700 -125.39652 -125.39652 -0.0072522511 -0.028255069 0.00068619136 0.005812124 -125.39652 0 646800 -125.39652 -125.39652 -0.038292015 0.042811746 0.0081801769 -0.16586797 -125.39652 0 646811 -125.39652 -125.39652 0.0057437127 0.0099103556 -0.0019208149 0.0092415974 -125.39652 0 Loop time of 2.37933 on 1 procs for 781 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.389789576 -125.396524789 -125.396524789 Force two-norm initial, final = 1.06885 3.67361e-05 Force max component initial, final = 1.04246 2.44806e-05 Final line search alpha, max atom move = 1 2.44806e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 75.89 Neigh | 0.26996 | 0.26996 | 0.26996 | 0.0 | 11.35 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 4.37 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.04 Other | | 0.1987 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646811 -125.467 -125.467 -146.14126 22.498234 -17.379844 -443.54218 -125.467 0 646900 -125.47449 -125.47449 4.3769925 6.789196 7.16519 -0.82340842 -125.47449 0 647000 -125.47469 -125.47469 0.32447577 -1.4570484 3.2457992 -0.81532352 -125.47469 0 647100 -125.4747 -125.4747 -0.16798401 -0.24296675 -0.16589481 -0.095090485 -125.4747 0 647200 -125.4747 -125.4747 -0.060339436 -0.081191899 -0.21744609 0.11761968 -125.4747 0 647300 -125.4747 -125.4747 -0.0032912709 0.005380015 -0.0086636619 -0.0065901658 -125.4747 0 647400 -125.4747 -125.4747 -0.0001692762 -0.00099594249 -0.00051891304 0.0010070269 -125.4747 0 647500 -125.4747 -125.4747 -1.7646063e-05 -2.5040802e-05 3.7544183e-05 -6.5441569e-05 -125.4747 0 647600 -125.4747 -125.4747 -9.7824471e-09 -1.1583065e-08 -9.1842999e-09 -8.579976e-09 -125.4747 0 647607 -125.4747 -125.4747 1.7788297e-09 6.0144426e-10 -4.5911693e-12 4.7396359e-09 -125.4747 0 Loop time of 2.53549 on 1 procs for 796 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.466995723 -125.474695896 -125.474695896 Force two-norm initial, final = 1.12372 2.01769e-11 Force max component initial, final = 1.09574 1.17095e-11 Final line search alpha, max atom move = 1 1.17095e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8863 | 1.8863 | 1.8863 | 0.0 | 74.40 Neigh | 0.27253 | 0.27253 | 0.27253 | 0.0 | 10.75 Comm | 0.091044 | 0.091044 | 0.091044 | 0.0 | 3.59 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.2845 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647607 -125.547 -125.547 -150.69287 11.780973 -16.104251 -447.75535 -125.547 0 647700 -125.5548 -125.5548 1.2316067 1.6202359 -4.9803032 7.0548875 -125.5548 0 647800 -125.5549 -125.5549 -1.4748297 -0.83767086 -1.3165146 -2.2703036 -125.5549 0 647900 -125.55491 -125.55491 0.20558752 0.22314655 -0.67268093 1.066297 -125.55491 0 648000 -125.55491 -125.55491 -0.0019832709 -0.005775761 -0.0056943774 0.0055203259 -125.55491 0 648100 -125.55491 -125.55491 -2.3137205e-06 -2.6640117e-05 -1.0664396e-05 3.0363352e-05 -125.55491 0 648151 -125.55491 -125.55491 -0.00019094774 -0.00017009417 -0.00015107506 -0.000251674 -125.55491 0 Loop time of 1.8245 on 1 procs for 544 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 = -125.546999898 -125.554906149 -125.554906149 Force two-norm initial, final = 1.13305 9.48401e-07 Force max component initial, final = 1.1056 6.21478e-07 Final line search alpha, max atom move = 1 6.21478e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 71.50 Neigh | 0.25535 | 0.25535 | 0.25535 | 0.0 | 14.00 Comm | 0.076324 | 0.076324 | 0.076324 | 0.0 | 4.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.1876 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648151 -125.62288 -125.62288 -136.89511 2.3052983 -6.1984299 -406.79221 -125.62288 0 648200 -125.62914 -125.62914 -19.198715 -45.316721 0.16039577 -12.43982 -125.62914 0 648300 -125.62954 -125.62954 -0.24617266 -0.25602661 0.92619444 -1.4086858 -125.62954 0 648400 -125.62956 -125.62956 -0.22036749 -0.1459906 -0.54914406 0.034032203 -125.62956 0 648500 -125.62956 -125.62956 0.22718369 0.39985127 -0.10087693 0.38257673 -125.62956 0 648600 -125.62956 -125.62956 0.011885276 0.011001375 0.0042072009 0.020447252 -125.62956 0 648700 -125.62956 -125.62956 0.002688031 0.0020436585 0.0029179107 0.0031025239 -125.62956 0 648800 -125.62956 -125.62956 0.0010255221 0.0067201205 -0.0065089929 0.0028654388 -125.62956 0 648900 -125.62956 -125.62956 2.7410317e-05 2.3226919e-05 2.6921067e-05 3.2082965e-05 -125.62956 0 649000 -125.62956 -125.62956 4.1460267e-07 6.3192808e-07 3.0239961e-07 3.0948031e-07 -125.62956 0 649100 -125.62956 -125.62956 2.662532e-09 1.9236753e-08 -2.1035465e-08 9.7863083e-09 -125.62956 0 649114 -125.62956 -125.62956 -6.2683885e-10 -5.7760455e-11 1.0181548e-09 -2.8409108e-09 -125.62956 0 Loop time of 2.91871 on 1 procs for 963 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 = -125.622878142 -125.629558501 -125.629558501 Force two-norm initial, final = 1.02912 9.58031e-12 Force max component initial, final = 1.00397 7.01196e-12 Final line search alpha, max atom move = 1 7.01196e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.227 | 2.227 | 2.227 | 0.0 | 76.30 Neigh | 0.27304 | 0.27304 | 0.27304 | 0.0 | 9.35 Comm | 0.16103 | 0.16103 | 0.16103 | 0.0 | 5.52 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.04 Other | | 0.2563 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649114 -125.68414 -125.68414 -108.14383 -11.96986 5.4822115 -317.94383 -125.68414 0 649200 -125.68811 -125.68811 -3.5466451 -7.2414465 -7.9150702 4.5165814 -125.68811 0 649300 -125.68819 -125.68819 -1.7154588 -2.0033849 -3.0365807 -0.10641073 -125.68819 0 649400 -125.68819 -125.68819 -0.026747841 0.11219435 -0.29009057 0.097652699 -125.68819 0 649500 -125.68819 -125.68819 0.00016830172 -0.00093980575 -0.00025179328 0.0016965042 -125.68819 0 649600 -125.68819 -125.68819 -0.0016736153 -0.0033738488 -0.00021651564 -0.0014304816 -125.68819 0 649700 -125.68819 -125.68819 3.9356762e-06 4.2761973e-06 4.5822957e-06 2.9485356e-06 -125.68819 0 649800 -125.68819 -125.68819 -3.0652338e-07 -9.1027043e-07 4.6153396e-07 -4.7083368e-07 -125.68819 0 649900 -125.68819 -125.68819 -2.5815097e-08 -1.81285e-08 -3.4289084e-08 -2.5027708e-08 -125.68819 0 649907 -125.68819 -125.68819 6.0360384e-09 1.4622697e-08 4.0113074e-09 -5.2588976e-10 -125.68819 0 Loop time of 2.63429 on 1 procs for 793 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.684136101 -125.68819381 -125.68819381 Force two-norm initial, final = 0.805157 3.99788e-11 Force max component initial, final = 0.784349 3.60587e-11 Final line search alpha, max atom move = 1 3.60587e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0517 | 2.0517 | 2.0517 | 0.0 | 77.89 Neigh | 0.24619 | 0.24619 | 0.24619 | 0.0 | 9.35 Comm | 0.062872 | 0.062872 | 0.062872 | 0.0 | 2.39 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.03 Other | | 0.2724 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 Neighbor list builds = 105 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 : 649907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649907 -125.71873 -125.71873 -61.985196 -29.544828 19.169859 -175.58062 -125.71873 0 650000 -125.71992 -125.71992 -5.3604811 -3.8456957 -12.929438 0.69369021 -125.71992 0 650100 -125.71993 -125.71993 -0.80342649 -0.88159205 -0.24137548 -1.2873119 -125.71993 0 650200 -125.71993 -125.71993 -0.05167726 -0.064613324 -0.06506394 -0.025354518 -125.71993 0 650284 -125.71993 -125.71993 0.00093601901 0.00018355791 0.00033557098 0.0022889281 -125.71993 0 Loop time of 1.19131 on 1 procs for 377 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 = -125.718731981 -125.719927675 -125.719927675 Force two-norm initial, final = 0.452626 8.99503e-06 Force max component initial, final = 0.433009 5.64508e-06 Final line search alpha, max atom move = 1 5.64508e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86218 | 0.86218 | 0.86218 | 0.0 | 72.37 Neigh | 0.175 | 0.175 | 0.175 | 0.0 | 14.69 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 3.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.03 Other | | 0.1132 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 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 : 650284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650284 -125.71898 -125.71898 -0.094565059 -44.213696 37.321228 6.6087732 -125.71898 0 650300 -125.71899 -125.71899 0.39193076 0.1604284 -0.090779517 1.1061434 -125.71899 0 650400 -125.71899 -125.71899 -0.0042640928 0.12576826 -0.23028769 0.091727151 -125.71899 0 650500 -125.71899 -125.71899 -0.090488122 -0.070562221 -0.27612638 0.075224234 -125.71899 0 650600 -125.71899 -125.71899 0.05324698 0.10560919 0.14904462 -0.094912869 -125.71899 0 650700 -125.71899 -125.71899 0.00088624788 0.0035804185 -0.00041006542 -0.0005116094 -125.71899 0 650800 -125.71899 -125.71899 5.5096049e-05 0.00011542599 0.00048252896 -0.00043266681 -125.71899 0 650900 -125.71899 -125.71899 7.3445169e-06 5.5477576e-05 -1.1323193e-05 -2.2120832e-05 -125.71899 0 650989 -125.71899 -125.71899 -1.947653e-08 -1.4381001e-09 -3.158328e-08 -2.5408209e-08 -125.71899 0 Loop time of 1.9127 on 1 procs for 705 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.718979495 -125.718989303 -125.718989303 Force two-norm initial, final = 0.14365 1.81796e-08 Force max component initial, final = 0.109019 3.80496e-09 Final line search alpha, max atom move = 1 3.80496e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 81.59 Neigh | 0.0040841 | 0.0040841 | 0.0040841 | 0.0 | 0.21 Comm | 0.088232 | 0.088232 | 0.088232 | 0.0 | 4.61 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.2589 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48760 ave 48760 max 48760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48760 Ave neighs/atom = 420.345 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 : 650989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650989 -125.687 -125.687 60.482704 -57.897899 55.008014 184.338 -125.687 0 651000 -125.68798 -125.68798 -2.177478 -59.56764 53.244807 -0.20960079 -125.68798 0 651100 -125.68823 -125.68823 -0.34416011 -0.30994312 -1.1612116 0.43867441 -125.68823 0 651200 -125.68823 -125.68823 -0.16472305 0.9754805 -1.4391543 -0.030495329 -125.68823 0 651300 -125.68823 -125.68823 0.17674611 -0.42092189 0.40155481 0.54960541 -125.68823 0 651400 -125.68823 -125.68823 0.036094935 0.1056878 -0.076279505 0.078876512 -125.68823 0 651500 -125.68823 -125.68823 -0.0015816215 0.0053240277 -0.002620368 -0.0074485242 -125.68823 0 651600 -125.68823 -125.68823 0.00040199778 0.00026483314 0.0006191514 0.0003220088 -125.68823 0 651700 -125.68823 -125.68823 9.9405082e-06 8.5344815e-06 8.5797901e-06 1.2707253e-05 -125.68823 0 651782 -125.68823 -125.68823 -2.336951e-09 -4.0988823e-09 -1.9418378e-09 -9.7013278e-10 -125.68823 0 Loop time of 2.29177 on 1 procs for 793 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 = -125.68699854 -125.688234332 -125.688234332 Force two-norm initial, final = 0.506452 1.81215e-11 Force max component initial, final = 0.454528 1.01099e-11 Final line search alpha, max atom move = 1 1.01099e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 77.32 Neigh | 0.18778 | 0.18778 | 0.18778 | 0.0 | 8.19 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 4.84 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.2202 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 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 : 651782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651782 -125.63353 -125.63353 108.74386 -60.00838 65.052691 321.18727 -125.63353 0 651800 -125.6365 -125.6365 -18.120395 -55.966416 29.545969 -27.94074 -125.6365 0 651900 -125.637 -125.637 3.196746 14.132978 10.319431 -14.862171 -125.637 0 652000 -125.63701 -125.63701 -0.56260286 -0.68691555 -0.39809248 -0.60280055 -125.63701 0 652100 -125.63701 -125.63701 -0.33630341 -0.26435932 -0.12829361 -0.61625729 -125.63701 0 652200 -125.63701 -125.63701 -0.036827002 -0.074197852 0.2299121 -0.26619526 -125.63701 0 652300 -125.63701 -125.63701 -0.242242 -0.31854535 -0.33607704 -0.072103608 -125.63701 0 652400 -125.63701 -125.63701 0.043825038 -0.041802459 -0.01549512 0.18877269 -125.63701 0 652500 -125.63701 -125.63701 -0.017322035 0.017980145 -0.066709174 -0.0032370744 -125.63701 0 652600 -125.63701 -125.63701 7.657843e-07 -0.0001074542 0.00054121162 -0.00043146007 -125.63701 0 652700 -125.63701 -125.63701 -2.6133055e-06 2.488669e-05 -1.582858e-05 -1.6898026e-05 -125.63701 0 652774 -125.63701 -125.63701 -3.0649044e-07 -7.7755166e-08 1.0044315e-06 -1.8461477e-06 -125.63701 0 Loop time of 2.84839 on 1 procs for 992 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 = -125.633525775 -125.637009317 -125.637009317 Force two-norm initial, final = 0.841111 5.52706e-09 Force max component initial, final = 0.792086 4.55251e-09 Final line search alpha, max atom move = 1 4.55251e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2569 | 2.2569 | 2.2569 | 0.0 | 79.23 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 5.61 Comm | 0.12921 | 0.12921 | 0.12921 | 0.0 | 4.54 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.04 Other | | 0.3012 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48688 ave 48688 max 48688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48688 Ave neighs/atom = 419.724 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652774 -125.57131 -125.57131 130.84891 -62.320099 66.466407 388.40044 -125.57131 0 652800 -125.5757 -125.5757 10.889393 5.2031863 26.830347 0.63464643 -125.5757 0 652900 -125.57623 -125.57623 -5.5351069 -2.415904 -6.1206171 -8.0687996 -125.57623 0 653000 -125.57624 -125.57624 0.09605844 -0.19610626 -0.14521171 0.62949329 -125.57624 0 653100 -125.57625 -125.57625 0.048818986 0.15476859 0.010764482 -0.019076115 -125.57625 0 653200 -125.57625 -125.57625 -0.033593539 -0.042726338 -0.034105057 -0.023949223 -125.57625 0 653300 -125.57625 -125.57625 -0.0020242697 -0.0032674066 0.0040004001 -0.0068058027 -125.57625 0 653400 -125.57625 -125.57625 -4.8544638e-05 3.242876e-06 -7.6429593e-05 -7.2447198e-05 -125.57625 0 653500 -125.57625 -125.57625 5.6922332e-07 8.4862854e-07 8.7384179e-07 -1.4800354e-08 -125.57625 0 653600 -125.57625 -125.57625 -1.7727768e-11 1.3734935e-09 8.3406468e-10 -2.2607415e-09 -125.57625 0 653670 -125.57625 -125.57625 -6.9255796e-10 -1.8923045e-09 -1.4605757e-09 1.2752063e-09 -125.57625 0 Loop time of 2.75893 on 1 procs for 896 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 = -125.571305112 -125.576245581 -125.576245581 Force two-norm initial, final = 1.00784 7.99267e-12 Force max component initial, final = 0.958116 4.67032e-12 Final line search alpha, max atom move = 1 4.67032e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2004 | 2.2004 | 2.2004 | 0.0 | 79.75 Neigh | 0.2132 | 0.2132 | 0.2132 | 0.0 | 7.73 Comm | 0.094988 | 0.094988 | 0.094988 | 0.0 | 3.44 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.04 Other | | 0.2491 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653670 -125.50922 -125.50922 135.83689 -57.777743 62.385343 402.90306 -125.50922 0 653700 -125.51392 -125.51392 -7.4417015 -8.9596073 -8.2438423 -5.1216548 -125.51392 0 653800 -125.5144 -125.5144 -3.5042312 -3.4656504 3.2838461 -10.330889 -125.5144 0 653900 -125.51442 -125.51442 -0.051248891 -0.056435422 0.10224567 -0.19955692 -125.51442 0 654000 -125.51442 -125.51442 -0.13371721 -0.5013158 0.071656741 0.028507441 -125.51442 0 654100 -125.51442 -125.51442 -0.17312115 -0.10536096 -0.11275858 -0.30124391 -125.51442 0 654200 -125.51442 -125.51442 8.1533762e-06 5.1081777e-05 3.4150819e-05 -6.0772466e-05 -125.51442 0 654300 -125.51442 -125.51442 -4.5160762e-09 3.7509134e-07 -1.460294e-07 -2.4261016e-07 -125.51442 0 654337 -125.51442 -125.51442 3.0201251e-07 2.9537924e-07 4.6277421e-07 1.4788408e-07 -125.51442 0 Loop time of 2.15604 on 1 procs for 667 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.509220529 -125.514424655 -125.514424655 Force two-norm initial, final = 1.04032 1.40632e-09 Force max component initial, final = 0.994234 1.14232e-09 Final line search alpha, max atom move = 1 1.14232e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5437 | 1.5437 | 1.5437 | 0.0 | 71.60 Neigh | 0.2537 | 0.2537 | 0.2537 | 0.0 | 11.77 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 4.69 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.04 Other | | 0.2566 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 Neighbor list builds = 137 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654337 -125.45267 -125.45267 127.10025 -52.67535 54.270194 379.70591 -125.45267 0 654400 -125.45709 -125.45709 1.5676471 -19.66946 31.642421 -7.2700194 -125.45709 0 654500 -125.4572 -125.4572 -0.90393951 -1.5635539 -1.8313234 0.68305875 -125.4572 0 654600 -125.45721 -125.45721 -0.46659489 0.066355832 -1.1265671 -0.33957336 -125.45721 0 654700 -125.45721 -125.45721 0.3671532 0.43789927 -0.40269961 1.0662599 -125.45721 0 654800 -125.45721 -125.45721 0.053669894 -0.031249053 0.096296356 0.095962379 -125.45721 0 654900 -125.45721 -125.45721 0.051447782 0.018232292 0.041937927 0.094173127 -125.45721 0 655000 -125.45721 -125.45721 0.013685769 0.012953381 0.029554577 -0.0014506518 -125.45721 0 655100 -125.45721 -125.45721 -5.0787456e-05 -0.00061026139 0.00064563936 -0.00018774034 -125.45721 0 655200 -125.45721 -125.45721 -5.0478033e-08 2.759443e-07 -2.6599558e-07 -1.6138282e-07 -125.45721 0 655300 -125.45721 -125.45721 6.8204102e-09 -8.8290044e-08 6.903566e-08 3.9715615e-08 -125.45721 0 655310 -125.45721 -125.45721 8.2444334e-09 2.4269946e-08 -1.4945557e-08 1.540891e-08 -125.45721 0 Loop time of 2.87036 on 1 procs for 973 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.452671907 -125.457210447 -125.457210447 Force two-norm initial, final = 0.977937 1.02066e-10 Force max component initial, final = 0.937339 5.99394e-11 Final line search alpha, max atom move = 1 5.99394e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2426 | 2.2426 | 2.2426 | 0.0 | 78.13 Neigh | 0.23724 | 0.23724 | 0.23724 | 0.0 | 8.27 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 3.81 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.04 Other | | 0.2798 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 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 : 655310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655310 -125.40416 -125.40416 110.00889 -45.094229 45.464224 329.65666 -125.40416 0 655400 -125.40759 -125.40759 2.576107 -11.339591 3.4564128 15.611499 -125.40759 0 655500 -125.40761 -125.40761 -0.33471943 -0.68131727 -0.43095439 0.10811338 -125.40761 0 655600 -125.40761 -125.40761 -0.0065352772 0.036665877 0.01198053 -0.068252238 -125.40761 0 655700 -125.40761 -125.40761 -0.00035147647 -0.00033703197 -0.0003635731 -0.00035382436 -125.40761 0 655800 -125.40761 -125.40761 -1.1925979e-07 -1.2907701e-06 -9.7741043e-07 1.9104012e-06 -125.40761 0 655900 -125.40761 -125.40761 1.8607144e-09 4.0445478e-10 1.3009452e-09 3.8767432e-09 -125.40761 0 655956 -125.40761 -125.40761 5.2290673e-10 6.0839768e-09 -4.1015388e-09 -4.1371783e-10 -125.40761 0 Loop time of 1.98582 on 1 procs for 646 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 = -125.404164668 -125.407611933 -125.407611933 Force two-norm initial, final = 0.848378 1.85939e-11 Force max component initial, final = 0.814076 1.50299e-11 Final line search alpha, max atom move = 1 1.50299e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 73.76 Neigh | 0.20258 | 0.20258 | 0.20258 | 0.0 | 10.20 Comm | 0.1277 | 0.1277 | 0.1277 | 0.0 | 6.43 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.1899 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 655956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655956 -125.36495 -125.36495 89.823132 -35.753175 35.967981 269.25459 -125.36495 0 656000 -125.36714 -125.36714 1.9554241 -5.1635939 6.6622001 4.3676663 -125.36714 0 656100 -125.36725 -125.36725 -0.54676847 -0.34482036 0.16881512 -1.4643002 -125.36725 0 656200 -125.36726 -125.36726 -0.29508712 0.075748563 -0.3559134 -0.60509651 -125.36726 0 656300 -125.36726 -125.36726 -0.19862531 -0.054718316 -0.22601539 -0.31514224 -125.36726 0 656400 -125.36726 -125.36726 0.029950464 0.088498531 0.00021862319 0.0011342387 -125.36726 0 656500 -125.36726 -125.36726 0.011218045 0.020954731 -0.027377968 0.040077373 -125.36726 0 656600 -125.36726 -125.36726 0.052333354 0.073550689 0.0081187488 0.075330624 -125.36726 0 656700 -125.36726 -125.36726 0.066252445 0.31915543 -0.038759453 -0.081638648 -125.36726 0 656800 -125.36726 -125.36726 -0.0039347291 -0.0041053192 -0.011118438 0.00341957 -125.36726 0 656900 -125.36726 -125.36726 -2.8098425e-05 -3.624662e-05 -1.3738121e-05 -3.4310532e-05 -125.36726 0 657000 -125.36726 -125.36726 2.8288075e-07 4.5073581e-07 4.510917e-07 -5.3185266e-08 -125.36726 0 657100 -125.36726 -125.36726 1.7522375e-08 -6.0098437e-09 5.1869953e-08 6.707017e-09 -125.36726 0 657177 -125.36726 -125.36726 3.8483803e-09 5.3461197e-09 -3.3149488e-09 9.51397e-09 -125.36726 0 Loop time of 3.61 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 = -125.364947338 -125.367257223 -125.367257223 Force two-norm initial, final = 0.692169 2.87891e-11 Force max component initial, final = 0.665126 2.35015e-11 Final line search alpha, max atom move = 1 2.35015e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8243 | 2.8243 | 2.8243 | 0.0 | 78.24 Neigh | 0.29013 | 0.29013 | 0.29013 | 0.0 | 8.04 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 4.66 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.04 Other | | 0.3258 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657177 -125.33543 -125.33543 67.23187 -27.675671 26.332605 203.03867 -125.33543 0 657200 -125.33659 -125.33659 -1.8802386 -7.3484289 1.826192 -0.11847901 -125.33659 0 657300 -125.33675 -125.33675 -0.34359333 -0.26060936 -1.4454785 0.67530787 -125.33675 0 657400 -125.33676 -125.33676 0.36980294 -0.14139269 0.44290259 0.80789892 -125.33676 0 657500 -125.33676 -125.33676 0.065782629 0.014696975 -0.66030418 0.84295509 -125.33676 0 657600 -125.33676 -125.33676 -0.033181486 -0.04223844 -0.04447227 -0.012833746 -125.33676 0 657700 -125.33676 -125.33676 -0.00010077318 -0.00035636929 -0.00019039713 0.00024444686 -125.33676 0 657800 -125.33676 -125.33676 -0.00034364019 -0.00048120145 -0.0005811807 3.1461587e-05 -125.33676 0 657900 -125.33676 -125.33676 8.1269161e-06 4.2662938e-05 -2.5763744e-05 7.4815544e-06 -125.33676 0 658000 -125.33676 -125.33676 2.6943933e-09 -8.120589e-09 -1.6833715e-08 3.3037484e-08 -125.33676 0 658100 -125.33676 -125.33676 -2.5193737e-10 2.5532038e-10 -5.9655167e-10 -4.1458083e-10 -125.33676 0 658130 -125.33676 -125.33676 4.9936224e-10 5.1836536e-10 9.0434161e-10 7.5379746e-11 -125.33676 0 Loop time of 2.57391 on 1 procs for 953 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.335425881 -125.336756003 -125.336756003 Force two-norm initial, final = 0.521907 3.15914e-12 Force max component initial, final = 0.501688 2.23495e-12 Final line search alpha, max atom move = 1 2.23495e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1069 | 2.1069 | 2.1069 | 0.0 | 81.86 Neigh | 0.14774 | 0.14774 | 0.14774 | 0.0 | 5.74 Comm | 0.050756 | 0.050756 | 0.050756 | 0.0 | 1.97 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.024928 | 0.024928 | 0.024928 | 0.0 | 0.97 Other | | 0.2433 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 658130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658130 -125.31584 -125.31584 43.293277 -21.157831 16.841755 134.19591 -125.31584 0 658200 -125.31642 -125.31642 1.1228528 1.4573442 -1.184994 3.0962083 -125.31642 0 658300 -125.31643 -125.31643 -0.21400352 -0.56405784 -0.083818826 0.005866096 -125.31643 0 658400 -125.31643 -125.31643 -0.014467146 -0.026614073 0.0097581531 -0.026545518 -125.31643 0 658500 -125.31643 -125.31643 0.0090308614 0.0097847808 0.0095478725 0.0077599308 -125.31643 0 658600 -125.31643 -125.31643 0.019701413 0.045532817 0.012261817 0.0013096045 -125.31643 0 658700 -125.31643 -125.31643 0.00030733334 -0.0011160284 0.00028761263 0.0017504158 -125.31643 0 658800 -125.31643 -125.31643 0.0023047439 0.0010863105 0.0037155525 0.0021123687 -125.31643 0 658829 -125.31643 -125.31643 -0.00011813535 -5.7651818e-05 0.00059663035 -0.00089338459 -125.31643 0 Loop time of 2.01462 on 1 procs for 699 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 = -125.315838903 -125.316428143 -125.316428143 Force two-norm initial, final = 0.34582 2.77193e-06 Force max component initial, final = 0.331653 2.2079e-06 Final line search alpha, max atom move = 1 2.2079e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 78.60 Neigh | 0.18095 | 0.18095 | 0.18095 | 0.0 | 8.98 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 1.91 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.04 Other | | 0.2107 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 658829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658829 -125.30618 -125.30618 22.826689 -7.9691834 8.3852188 68.064031 -125.30618 0 658900 -125.30633 -125.30633 -1.3347874 -1.2136648 -4.348727 1.5580297 -125.30633 0 659000 -125.30633 -125.30633 0.12116999 -0.041452313 0.071000263 0.33396201 -125.30633 0 659100 -125.30633 -125.30633 0.051914252 -0.045339727 0.12131194 0.079770543 -125.30633 0 659200 -125.30633 -125.30633 0.0073816482 -0.0074134764 -0.0024972864 0.032055707 -125.30633 0 659280 -125.30633 -125.30633 -0.011407973 0.0011365134 -0.048433933 0.013073501 -125.30633 0 Loop time of 1.36901 on 1 procs for 451 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.306178787 -125.306330457 -125.306330457 Force two-norm initial, final = 0.17429 0.000125283 Force max component initial, final = 0.168237 0.000119724 Final line search alpha, max atom move = 1 0.000119724 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 80.06 Neigh | 0.055577 | 0.055577 | 0.055577 | 0.0 | 4.06 Comm | 0.092665 | 0.092665 | 0.092665 | 0.0 | 6.77 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.03 Other | | 0.1242 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 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 : 659280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659280 -125.30645 -125.30645 -0.93265817 -0.95140649 -0.4012324 -1.4453356 -125.30645 0 659300 -125.30645 -125.30645 0.067356765 0.078358444 -0.16310948 0.28682133 -125.30645 0 659400 -125.30645 -125.30645 -0.00017739645 -0.002022318 -0.0018015856 0.0032917142 -125.30645 0 659500 -125.30645 -125.30645 -8.6353165e-05 -5.8154644e-05 -0.00013138124 -6.9523607e-05 -125.30645 0 659600 -125.30645 -125.30645 -3.2579186e-07 -2.6180794e-06 -1.7271217e-06 3.3678255e-06 -125.30645 0 659700 -125.30645 -125.30645 -9.7568876e-09 1.6611004e-07 -3.9472823e-08 -1.5590788e-07 -125.30645 0 659726 -125.30645 -125.30645 1.5275512e-09 -1.2224631e-08 7.2387641e-09 9.5685207e-09 -125.30645 0 Loop time of 1.21584 on 1 procs for 446 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 = -125.306451514 -125.306451536 -125.306451536 Force two-norm initial, final = 0.00439511 4.42239e-11 Force max component initial, final = 0.00357276 3.02183e-11 Final line search alpha, max atom move = 1 3.02183e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98596 | 0.98596 | 0.98596 | 0.0 | 81.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051528 | 0.051528 | 0.051528 | 0.0 | 4.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.04 Other | | 0.1777 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 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 : 659726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659726 -125.31664 -125.31664 -22.449301 11.14921 -8.8218866 -69.675228 -125.31664 0 659800 -125.31679 -125.31679 0.28444652 0.28904785 0.28067593 0.28361577 -125.31679 0 659900 -125.31679 -125.31679 -0.23123667 0.025987851 -0.14741737 -0.57228048 -125.31679 0 660000 -125.31679 -125.31679 -0.052712464 0.024916902 -0.076121088 -0.1069332 -125.31679 0 660100 -125.31679 -125.31679 -0.029593453 -0.030347481 -0.050560543 -0.0078723352 -125.31679 0 660200 -125.31679 -125.31679 0.011781436 -0.048116387 -0.018282012 0.10174271 -125.31679 0 660300 -125.31679 -125.31679 -0.00143049 -0.0057350047 0.0002499408 0.0011935938 -125.31679 0 660363 -125.31679 -125.31679 -0.0040927882 0.0021923417 -0.0057399967 -0.0087307095 -125.31679 0 Loop time of 1.86836 on 1 procs for 637 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.316642127 -125.31679369 -125.31679369 Force two-norm initial, final = 0.179148 2.71573e-05 Force max component initial, final = 0.172231 2.15817e-05 Final line search alpha, max atom move = 1 2.15817e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 80.83 Neigh | 0.067139 | 0.067139 | 0.067139 | 0.0 | 3.59 Comm | 0.079634 | 0.079634 | 0.079634 | 0.0 | 4.26 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.04 Other | | 0.2105 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 660363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660363 -125.33676 -125.33676 -41.247111 20.345015 -16.15767 -127.92868 -125.33676 0 660400 -125.33729 -125.33729 -4.8652633 -7.447411 -15.036978 7.8885993 -125.33729 0 660500 -125.33733 -125.33733 2.0218894 5.1269009 -2.7735823 3.7123496 -125.33733 0 660600 -125.33733 -125.33733 -0.00080488527 -0.0091388268 -0.042440707 0.049164878 -125.33733 0 660700 -125.33733 -125.33733 -0.0010555983 -0.00088348771 0.00043593671 -0.0027192438 -125.33733 0 660800 -125.33733 -125.33733 4.1447618e-05 3.0861468e-05 4.6794309e-05 4.6687076e-05 -125.33733 0 660893 -125.33733 -125.33733 -4.9708806e-07 4.3988843e-07 6.3311918e-07 -2.5642718e-06 -125.33733 0 Loop time of 1.60559 on 1 procs for 530 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 = -125.336760199 -125.337331403 -125.337331403 Force two-norm initial, final = 0.329723 7.37506e-09 Force max component initial, final = 0.316206 6.33826e-09 Final line search alpha, max atom move = 1 6.33826e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 77.16 Neigh | 0.17262 | 0.17262 | 0.17262 | 0.0 | 10.75 Comm | 0.051205 | 0.051205 | 0.051205 | 0.0 | 3.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.04 Other | | 0.1422 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 660893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660893 -125.36671 -125.36671 -62.396608 25.237929 -24.040488 -188.38727 -125.36671 0 660900 -125.36755 -125.36755 2.265042 -1.9450725 -1.6490181 10.389216 -125.36755 0 661000 -125.36795 -125.36795 3.596618 6.9706171 -5.3323593 9.1515963 -125.36795 0 661100 -125.36797 -125.36797 0.46077561 0.55217332 0.2942096 0.53594392 -125.36797 0 661200 -125.36797 -125.36797 0.0047633644 0.093312545 -0.0059748237 -0.073047628 -125.36797 0 661300 -125.36797 -125.36797 -0.001486575 0.052444463 -0.085412642 0.028508454 -125.36797 0 661400 -125.36797 -125.36797 0.00060248391 -0.005511728 0.016463586 -0.0091444066 -125.36797 0 661500 -125.36797 -125.36797 -0.0035326687 -0.0031521422 -0.0058094537 -0.0016364103 -125.36797 0 661600 -125.36797 -125.36797 0.00022565878 -0.00021247815 0.00050773599 0.00038171851 -125.36797 0 661700 -125.36797 -125.36797 1.5695603e-06 9.628289e-06 -2.7395949e-06 -2.1800131e-06 -125.36797 0 661800 -125.36797 -125.36797 6.8459992e-09 -7.917161e-08 -3.568908e-08 1.3539869e-07 -125.36797 0 661900 -125.36797 -125.36797 -3.4832658e-09 -3.4391422e-09 -3.1190748e-09 -3.8915803e-09 -125.36797 0 Loop time of 2.94394 on 1 procs for 1007 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 = -125.366707097 -125.367967739 -125.367967739 Force two-norm initial, final = 0.483945 1.53123e-11 Force max component initial, final = 0.465581 9.61775e-12 Final line search alpha, max atom move = 1 9.61775e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3814 | 2.3814 | 2.3814 | 0.0 | 80.89 Neigh | 0.17585 | 0.17585 | 0.17585 | 0.0 | 5.97 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 3.71 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.04 Other | | 0.2763 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 104 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 : 661900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661900 -125.40635 -125.40635 -81.054841 30.635485 -31.097473 -242.70253 -125.40635 0 662000 -125.40848 -125.40848 0.69448942 2.8426712 -1.0182047 0.25900174 -125.40848 0 662100 -125.4085 -125.4085 0.011930021 -0.084128598 0.18785392 -0.067935262 -125.4085 0 662200 -125.4085 -125.4085 -0.11957025 -0.08577038 -0.15712879 -0.11581157 -125.4085 0 662300 -125.4085 -125.4085 0.019472141 0.01956846 0.019380786 0.019467178 -125.4085 0 662400 -125.4085 -125.4085 -9.1695389e-06 1.6878854e-05 -5.6724655e-05 1.2337184e-05 -125.4085 0 662500 -125.4085 -125.4085 -2.1690424e-07 -5.9162421e-06 5.6807331e-06 -4.1520377e-07 -125.4085 0 662600 -125.4085 -125.4085 1.5610782e-08 1.3957988e-08 1.5663542e-08 1.7210815e-08 -125.4085 0 662606 -125.4085 -125.4085 -7.0401291e-09 -3.8034099e-09 -7.7599886e-09 -9.5569888e-09 -125.4085 0 Loop time of 2.15676 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.406346276 -125.408499614 -125.408499614 Force two-norm initial, final = 0.623087 3.3741e-11 Force max component initial, final = 0.599694 2.36147e-11 Final line search alpha, max atom move = 1 2.36147e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 77.36 Neigh | 0.18834 | 0.18834 | 0.18834 | 0.0 | 8.73 Comm | 0.070484 | 0.070484 | 0.070484 | 0.0 | 3.27 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.2286 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 Neighbor list builds = 100 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 : 662606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662606 -125.45508 -125.45508 -96.764207 39.606292 -38.103267 -291.79565 -125.45508 0 662700 -125.45817 -125.45817 7.0855975 -0.12620474 11.649711 9.7332862 -125.45817 0 662800 -125.45825 -125.45825 -0.016322873 -0.55306917 0.26324888 0.24085168 -125.45825 0 662900 -125.45825 -125.45825 0.07584232 0.46798035 -0.23057122 -0.0098821676 -125.45825 0 663000 -125.45825 -125.45825 -0.26520357 0.3927448 -0.70049551 -0.48785999 -125.45825 0 663100 -125.45825 -125.45825 -0.10987913 -0.17859457 -0.14803244 -0.0030103674 -125.45825 0 663200 -125.45825 -125.45825 -0.031934928 -0.071492803 -0.08881806 0.06450608 -125.45825 0 663300 -125.45825 -125.45825 -0.032817949 -0.0078084504 -0.024798073 -0.065847322 -125.45825 0 663400 -125.45825 -125.45825 -0.0028003674 -0.0026464032 -0.0035516726 -0.0022030263 -125.45825 0 663500 -125.45825 -125.45825 5.2853007e-05 1.1864975e-05 0.00011017934 3.6514706e-05 -125.45825 0 663600 -125.45825 -125.45825 -1.1308462e-07 5.6118227e-08 -8.6583443e-07 4.7046234e-07 -125.45825 0 663700 -125.45825 -125.45825 2.4149687e-08 3.507019e-08 1.173001e-08 2.564886e-08 -125.45825 0 663748 -125.45825 -125.45825 -2.6242647e-10 -4.1123288e-10 1.7951433e-10 -5.5556086e-10 -125.45825 0 Loop time of 3.35779 on 1 procs for 1142 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.455083093 -125.458248241 -125.458248241 Force two-norm initial, final = 0.750136 2.25041e-12 Force max component initial, final = 0.720808 1.37241e-12 Final line search alpha, max atom move = 1 1.37241e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6641 | 2.6641 | 2.6641 | 0.0 | 79.34 Neigh | 0.19441 | 0.19441 | 0.19441 | 0.0 | 5.79 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 3.45 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.04 Other | | 0.3819 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 107 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 : 663748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663748 -125.5115 -125.5115 -110.07441 45.433736 -46.298228 -329.35874 -125.5115 0 663800 -125.51543 -125.51543 4.6270067 11.729873 -4.0738483 6.2249959 -125.51543 0 663900 -125.51561 -125.51561 -3.1248299 -5.2925368 -3.28066 -0.80129299 -125.51561 0 664000 -125.51561 -125.51561 0.28656917 0.43788121 -0.20891877 0.63074508 -125.51561 0 664100 -125.51562 -125.51562 0.037226426 -0.046036559 -0.14409288 0.30180871 -125.51562 0 664200 -125.51562 -125.51562 -0.079479262 0.0074288504 -0.084656688 -0.16120995 -125.51562 0 664300 -125.51562 -125.51562 0.025198566 0.032872494 0.031338756 0.011384446 -125.51562 0 664400 -125.51562 -125.51562 0.017076115 0.020536442 0.038432828 -0.0077409259 -125.51562 0 664500 -125.51562 -125.51562 -0.0026077144 -0.013645685 -0.022778398 0.02860094 -125.51562 0 664600 -125.51562 -125.51562 -4.938948e-05 -0.00082665774 -0.00098479315 0.0016632824 -125.51562 0 664700 -125.51562 -125.51562 2.5125909e-05 2.9554581e-05 2.3076877e-05 2.2746269e-05 -125.51562 0 664800 -125.51562 -125.51562 -1.2538596e-08 2.4639056e-07 1.6895378e-08 -3.0090173e-07 -125.51562 0 664887 -125.51562 -125.51562 -1.7684147e-09 -8.1312838e-10 -2.9179822e-09 -1.5741335e-09 -125.51562 0 Loop time of 3.30063 on 1 procs for 1139 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.511499042 -125.515615642 -125.515615642 Force two-norm initial, final = 0.848011 1.72637e-11 Force max component initial, final = 0.813343 7.20372e-12 Final line search alpha, max atom move = 1 7.20372e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5836 | 2.5836 | 2.5836 | 0.0 | 78.28 Neigh | 0.18047 | 0.18047 | 0.18047 | 0.0 | 5.47 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 4.74 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.04 Other | | 0.3786 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664887 -125.57283 -125.57283 -119.39667 47.498574 -53.644006 -352.04458 -125.57283 0 664900 -125.57666 -125.57666 -46.510813 -69.599921 -57.206875 -12.725644 -125.57666 0 665000 -125.57753 -125.57753 4.3191927 9.0444378 0.66394002 3.2492002 -125.57753 0 665100 -125.57755 -125.57755 0.66919415 -0.67646155 -0.039088894 2.7231329 -125.57755 0 665200 -125.57755 -125.57755 0.36067458 0.054121201 -0.75580502 1.7837076 -125.57755 0 665300 -125.57755 -125.57755 -0.0032876985 -0.033585288 -0.032308099 0.056030292 -125.57755 0 665400 -125.57755 -125.57755 0.0040717807 -0.010663668 0.013016301 0.0098627092 -125.57755 0 665500 -125.57755 -125.57755 0.0013885637 0.0045481515 0.00069490301 -0.0010773635 -125.57755 0 665600 -125.57755 -125.57755 -0.019924091 -0.028831559 -0.042198626 0.011257912 -125.57755 0 665700 -125.57755 -125.57755 -3.375634e-06 -8.7693177e-06 -4.0175961e-05 3.8818377e-05 -125.57755 0 665800 -125.57755 -125.57755 -2.368114e-08 -9.6728266e-08 8.7166635e-09 1.6968182e-08 -125.57755 0 665892 -125.57755 -125.57755 -4.0563518e-09 4.7319527e-10 -7.3237796e-09 -5.318471e-09 -125.57755 0 Loop time of 3.1218 on 1 procs for 1005 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 = -125.572826509 -125.577547286 -125.577547286 Force two-norm initial, final = 0.907178 2.81338e-11 Force max component initial, final = 0.869058 1.8074e-11 Final line search alpha, max atom move = 1 1.8074e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3952 | 2.3952 | 2.3952 | 0.0 | 76.73 Neigh | 0.27831 | 0.27831 | 0.27831 | 0.0 | 8.92 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 4.24 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.04 Other | | 0.3145 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665892 -125.63389 -125.63389 -114.1826 51.859484 -56.739858 -337.66744 -125.63389 0 665900 -125.63688 -125.63688 11.307109 10.908033 10.755987 12.257306 -125.63688 0 666000 -125.6383 -125.6383 -3.4446214 -24.961669 3.9784256 10.649379 -125.6383 0 666100 -125.63836 -125.63836 0.23192621 -0.53555593 1.833541 -0.60220647 -125.63836 0 666200 -125.63837 -125.63837 0.070632878 -0.24618147 0.27366561 0.18441449 -125.63837 0 666300 -125.63837 -125.63837 -0.090211715 -0.12030498 -0.080126918 -0.070203246 -125.63837 0 666400 -125.63837 -125.63837 -0.00015545654 -0.00031137934 -0.00014999933 -4.9909501e-06 -125.63837 0 666500 -125.63837 -125.63837 -0.00023255837 -0.00076573095 -0.00018354955 0.00025160539 -125.63837 0 666600 -125.63837 -125.63837 -5.6242614e-08 1.1972681e-06 -1.2347399e-06 -1.3125602e-07 -125.63837 0 666700 -125.63837 -125.63837 -3.9246219e-08 -4.2608882e-08 -3.2912953e-08 -4.2216822e-08 -125.63837 0 666772 -125.63837 -125.63837 1.458072e-09 2.0190132e-09 9.4270367e-10 1.4124992e-09 -125.63837 0 Loop time of 2.71058 on 1 procs for 880 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.633891343 -125.638366194 -125.638366194 Force two-norm initial, final = 0.874773 7.60457e-12 Force max component initial, final = 0.833257 4.97979e-12 Final line search alpha, max atom move = 1 4.97979e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0252 | 2.0252 | 2.0252 | 0.0 | 74.71 Neigh | 0.36231 | 0.36231 | 0.36231 | 0.0 | 13.37 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 4.62 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.04 Other | | 0.1967 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666772 -125.68629 -125.68629 -97.961901 50.805757 -57.156996 -287.53447 -125.68629 0 666800 -125.68919 -125.68919 -14.627933 24.414322 -50.15185 -18.146271 -125.68919 0 666900 -125.68948 -125.68948 -0.98390988 -1.7120566 -0.68552092 -0.55415214 -125.68948 0 667000 -125.68948 -125.68948 -0.062517477 -0.49925094 0.49266719 -0.18096868 -125.68948 0 667100 -125.68948 -125.68948 -0.21021498 0.028447738 -0.21671503 -0.44237766 -125.68948 0 667200 -125.68948 -125.68948 -0.0072140329 -0.0060135532 -0.009439044 -0.0061895014 -125.68948 0 667300 -125.68948 -125.68948 1.7752207e-05 -0.00082191991 0.00050691926 0.00036825727 -125.68948 0 667400 -125.68948 -125.68948 6.0279639e-06 1.7766199e-05 -1.8918845e-06 2.2095776e-06 -125.68948 0 667500 -125.68948 -125.68948 -2.6206773e-08 -1.0513674e-07 4.9694344e-08 -2.3177922e-08 -125.68948 0 667600 -125.68948 -125.68948 -1.2680725e-09 1.0367608e-08 -7.1750414e-09 -6.9967841e-09 -125.68948 0 667647 -125.68948 -125.68948 -1.05559e-09 -8.4288064e-11 -1.7989963e-09 -1.2834855e-09 -125.68948 0 Loop time of 2.62187 on 1 procs for 875 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 = -125.686286214 -125.68948355 -125.68948355 Force two-norm initial, final = 0.750915 8.05685e-12 Force max component initial, final = 0.709298 4.43699e-12 Final line search alpha, max atom move = 1 4.43699e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0357 | 2.0357 | 2.0357 | 0.0 | 77.64 Neigh | 0.24104 | 0.24104 | 0.24104 | 0.0 | 9.19 Comm | 0.078982 | 0.078982 | 0.078982 | 0.0 | 3.01 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.04 Other | | 0.2649 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667647 -125.7189 -125.7189 -58.785466 49.558476 -52.371235 -173.54364 -125.7189 0 667700 -125.72004 -125.72004 1.2900731 2.0673326 -0.60335825 2.4062449 -125.72004 0 667800 -125.72008 -125.72008 0.085363364 0.16145924 0.18876142 -0.094130565 -125.72008 0 667900 -125.72008 -125.72008 0.011437942 -0.24450249 -0.19958927 0.47840559 -125.72008 0 668000 -125.72008 -125.72008 0.13129701 2.3292912 -0.29685282 -1.6385474 -125.72008 0 668100 -125.72009 -125.72009 -0.013678193 -0.024044866 -0.024877863 0.0078881491 -125.72009 0 668200 -125.72009 -125.72009 -0.038604197 -0.11354787 -0.024226323 0.0219616 -125.72009 0 668300 -125.72009 -125.72009 -0.0054269861 -0.011869487 -0.0074236806 0.0030122093 -125.72009 0 668400 -125.72009 -125.72009 -9.7233734e-05 -0.00011460383 -0.00012413278 -5.2964591e-05 -125.72009 0 668500 -125.72009 -125.72009 -8.7426824e-08 -9.431288e-07 -1.7036392e-06 2.3844875e-06 -125.72009 0 668587 -125.72009 -125.72009 1.3016789e-09 1.5243721e-09 -3.5510806e-09 5.9317453e-09 -125.72009 0 Loop time of 2.76873 on 1 procs for 940 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 = -125.71890431 -125.720085136 -125.720085136 Force two-norm initial, final = 0.473638 1.97517e-11 Force max component initial, final = 0.42798 1.46291e-11 Final line search alpha, max atom move = 1 1.46291e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1725 | 2.1725 | 2.1725 | 0.0 | 78.47 Neigh | 0.19303 | 0.19303 | 0.19303 | 0.0 | 6.97 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 3.82 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.03 Other | | 0.2961 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 668587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668587 -125.72073 -125.72073 -0.82560413 44.609069 -41.001135 -6.084746 -125.72073 0 668600 -125.72074 -125.72074 -0.49279687 -0.67011324 -0.44450715 -0.36377024 -125.72074 0 668700 -125.72074 -125.72074 -0.01500566 -0.0041867871 -0.019633696 -0.021196497 -125.72074 0 668800 -125.72074 -125.72074 -0.0051371716 -0.0011039249 -0.0054578479 -0.008849742 -125.72074 0 668900 -125.72074 -125.72074 0.00027550599 0.0019302087 -0.00080349551 -0.00030019518 -125.72074 0 669000 -125.72074 -125.72074 2.005063e-06 2.3184499e-06 1.4983047e-06 2.1984344e-06 -125.72074 0 669100 -125.72074 -125.72074 -9.2964968e-09 -1.3685262e-08 -1.2569488e-08 -1.6347407e-09 -125.72074 0 669142 -125.72074 -125.72074 3.0276317e-10 1.0572823e-09 -6.0199362e-10 4.5300085e-10 -125.72074 0 Loop time of 1.59011 on 1 procs for 555 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.720729808 -125.720740416 -125.720740416 Force two-norm initial, final = 0.150198 6.7291e-12 Force max component initial, final = 0.109993 2.60673e-12 Final line search alpha, max atom move = 1 2.60673e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3368 | 1.3368 | 1.3368 | 0.0 | 84.07 Neigh | 0.017962 | 0.017962 | 0.017962 | 0.0 | 1.13 Comm | 0.049091 | 0.049091 | 0.049091 | 0.0 | 3.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.1854 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 669142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669142 -125.68744 -125.68744 66.900916 32.147433 -20.788735 189.34405 -125.68744 0 669200 -125.68867 -125.68867 -3.0509135 3.914064 -12.743387 -0.32341736 -125.68867 0 669300 -125.68871 -125.68871 -0.12330553 -0.13597153 -0.13097405 -0.10297103 -125.68871 0 669400 -125.68871 -125.68871 0.0089060406 0.015358141 0.014809467 -0.0034494869 -125.68871 0 669500 -125.68871 -125.68871 3.5615188e-05 0.002610986 -0.0046725765 0.0021684361 -125.68871 0 669526 -125.68871 -125.68871 0.00012354379 -2.0222716e-05 9.8564971e-05 0.0002922891 -125.68871 0 Loop time of 1.16267 on 1 procs for 384 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 = -125.687439116 -125.688708574 -125.688708574 Force two-norm initial, final = 0.48824 2.4344e-06 Force max component initial, final = 0.466867 7.20671e-07 Final line search alpha, max atom move = 1 7.20671e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84296 | 0.84296 | 0.84296 | 0.0 | 72.50 Neigh | 0.12869 | 0.12869 | 0.12869 | 0.0 | 11.07 Comm | 0.057729 | 0.057729 | 0.057729 | 0.0 | 4.97 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.03 Other | | 0.1328 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 669526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669526 -125.62526 -125.62526 126.46601 17.311158 -3.9127739 365.99964 -125.62526 0 669600 -125.62956 -125.62956 7.8765432 9.2678481 9.9792207 4.3825608 -125.62956 0 669700 -125.62976 -125.62976 -0.87494978 -1.7847455 -0.33708636 -0.50301746 -125.62976 0 669800 -125.62977 -125.62977 0.66460016 -0.25339685 1.7860883 0.46110899 -125.62977 0 669900 -125.62977 -125.62977 0.061928788 0.0056554406 0.1902223 -0.010091379 -125.62977 0 670000 -125.62977 -125.62977 -8.4658096e-05 5.5651657e-05 0.0006024874 -0.00091211335 -125.62977 0 670100 -125.62977 -125.62977 -5.8015592e-07 4.6254784e-06 8.1861154e-07 -7.1845578e-06 -125.62977 0 670200 -125.62977 -125.62977 -7.0377985e-08 -3.8526936e-08 6.5961565e-08 -2.3856859e-07 -125.62977 0 670229 -125.62977 -125.62977 6.156883e-09 -2.6369303e-08 -1.8663028e-08 6.3502981e-08 -125.62977 0 Loop time of 2.22477 on 1 procs for 703 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 = -125.625260084 -125.629769816 -125.629769816 Force two-norm initial, final = 0.92703 1.77308e-10 Force max component initial, final = 0.902607 1.56596e-10 Final line search alpha, max atom move = 1 1.56596e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6244 | 1.6244 | 1.6244 | 0.0 | 73.01 Neigh | 0.29751 | 0.29751 | 0.29751 | 0.0 | 13.37 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 4.94 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.192 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48829 Ave neighs/atom = 420.94 Neighbor list builds = 152 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 : 670229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670229 -125.54728 -125.54728 165.4422 -3.9641316 11.072373 489.21836 -125.54728 0 670300 -125.55461 -125.55461 -15.024094 0.81469069 -48.54336 2.6563876 -125.55461 0 670400 -125.55485 -125.55485 -3.9542123 2.2728497 2.883606 -17.019092 -125.55485 0 670500 -125.55486 -125.55486 -0.38870612 -0.56372156 -0.87396239 0.27156558 -125.55486 0 670600 -125.55487 -125.55487 -0.28748659 -0.095070794 -0.66084308 -0.10654588 -125.55487 0 670700 -125.55487 -125.55487 0.0086366476 0.0030451555 0.019459621 0.0034051658 -125.55487 0 670800 -125.55487 -125.55487 0.0043692722 0.0021415393 0.0047234041 0.0062428732 -125.55487 0 670900 -125.55487 -125.55487 0.0015258775 0.0028427217 0.00094591013 0.00078900056 -125.55487 0 671000 -125.55487 -125.55487 2.8540591e-05 4.8964983e-05 1.7925612e-05 1.8731177e-05 -125.55487 0 671093 -125.55487 -125.55487 -2.7407069e-09 1.4198417e-09 -3.8377395e-09 -5.8042228e-09 -125.55487 0 Loop time of 2.78438 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 = -125.547280313 -125.554868246 -125.554868246 Force two-norm initial, final = 1.23751 2.08423e-11 Force max component initial, final = 1.20688 1.43176e-11 Final line search alpha, max atom move = 1 1.43176e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0153 | 2.0153 | 2.0153 | 0.0 | 72.38 Neigh | 0.39896 | 0.39896 | 0.39896 | 0.0 | 14.33 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 4.23 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.04 Other | | 0.2511 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 197 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671093 -125.46547 -125.46547 182.63805 -13.836894 19.103175 542.64786 -125.46547 0 671100 -125.47157 -125.47157 8.0443117 -10.943046 0.97125788 34.104723 -125.47157 0 671200 -125.47444 -125.47444 1.0615152 1.2779326 1.5773232 0.32928983 -125.47444 0 671300 -125.47452 -125.47452 0.49480046 0.30154886 0.34656309 0.83628944 -125.47452 0 671400 -125.47452 -125.47452 -0.18467748 0.44985068 -0.60853755 -0.39534556 -125.47452 0 671500 -125.47452 -125.47452 -0.0015916739 -0.0073112842 0.0021345689 0.00040169357 -125.47452 0 671600 -125.47452 -125.47452 -0.0013067367 -0.0044184019 0.00061614299 -0.00011795117 -125.47452 0 671700 -125.47452 -125.47452 -8.157832e-05 -7.4932881e-05 -0.00035794884 0.00018814677 -125.47452 0 671800 -125.47452 -125.47452 2.3817973e-07 6.513738e-07 -1.6385085e-07 2.2701625e-07 -125.47452 0 671900 -125.47452 -125.47452 -3.6412576e-09 1.8029628e-08 -2.3757226e-08 -5.1961748e-09 -125.47452 0 671998 -125.47452 -125.47452 3.7574844e-10 5.5421322e-10 4.6589626e-10 1.0713586e-10 -125.47452 0 Loop time of 2.74276 on 1 procs for 905 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.465469553 -125.474521447 -125.474521447 Force two-norm initial, final = 1.37334 2.76786e-12 Force max component initial, final = 1.33926 1.36864e-12 Final line search alpha, max atom move = 1 1.36864e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.135 | 2.135 | 2.135 | 0.0 | 77.84 Neigh | 0.23611 | 0.23611 | 0.23611 | 0.0 | 8.61 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 4.38 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.04 Other | | 0.2503 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671998 -125.38741 -125.38741 178.70413 -26.131487 22.139546 540.10434 -125.38741 0 672000 -125.38795 -125.38795 -1.3066555 32.601855 31.645273 -68.167094 -125.38795 0 672100 -125.39621 -125.39621 -10.188988 13.798752 -31.272322 -13.093396 -125.39621 0 672200 -125.39624 -125.39624 0.24980411 -0.12909744 0.76570864 0.11280112 -125.39624 0 672300 -125.39624 -125.39624 0.14132681 0.11893495 0.036790215 0.26825526 -125.39624 0 672400 -125.39624 -125.39624 0.011839182 0.25541629 -0.2670074 0.047108655 -125.39624 0 672500 -125.39624 -125.39624 -0.00010153809 -0.0001738214 0.0001714872 -0.00030228008 -125.39624 0 672586 -125.39624 -125.39624 -0.0033635463 0.0012755057 -0.0032748541 -0.0080912904 -125.39624 0 Loop time of 1.79178 on 1 procs for 588 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 = -125.387406495 -125.396237618 -125.396237618 Force two-norm initial, final = 1.36824 2.19022e-05 Force max component initial, final = 1.33363 1.99782e-05 Final line search alpha, max atom move = 1 1.99782e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 68.82 Neigh | 0.23718 | 0.23718 | 0.23718 | 0.0 | 13.24 Comm | 0.094517 | 0.094517 | 0.094517 | 0.0 | 5.28 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.03 Other | | 0.2262 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672586 -125.36634 -125.36634 62.459364 14.542703 -16.927227 189.76261 -125.36634 0 672600 -125.36728 -125.36728 -0.45052841 14.440627 -14.5334 -1.2588127 -125.36728 0 672700 -125.36751 -125.36751 -0.30300777 0.16242575 -0.79328362 -0.27816544 -125.36751 0 672800 -125.36751 -125.36751 0.014991859 0.056907134 0.06315848 -0.075090038 -125.36751 0 672900 -125.36751 -125.36751 -0.0027657579 -0.0034185775 -0.005818819 0.00094012275 -125.36751 0 673000 -125.36751 -125.36751 -0.00012995101 -0.0001239057 -0.00012925131 -0.00013669603 -125.36751 0 673100 -125.36751 -125.36751 -1.5325883e-08 -1.3358991e-07 5.3967473e-08 3.364479e-08 -125.36751 0 673200 -125.36751 -125.36751 -2.9402402e-08 -2.9736566e-08 -4.0244912e-08 -1.8225729e-08 -125.36751 0 673294 -125.36751 -125.36751 1.7784866e-09 2.2890281e-09 1.3609004e-09 1.6855312e-09 -125.36751 0 Loop time of 2.09812 on 1 procs for 708 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.366342533 -125.36751135 -125.36751135 Force two-norm initial, final = 0.482918 7.9387e-12 Force max component initial, final = 0.468796 5.65591e-12 Final line search alpha, max atom move = 1 5.65591e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 74.40 Neigh | 0.16466 | 0.16466 | 0.16466 | 0.0 | 7.85 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 5.16 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.04 Other | | 0.2633 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 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 : 673294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673294 -125.28751 -125.28751 168.95722 -27.835211 17.713649 516.99323 -125.28751 0 673300 -125.29273 -125.29273 -96.235245 -131.01674 -115.39119 -42.297796 -125.29273 0 673400 -125.29536 -125.29536 -5.0233755 -2.9322471 -8.1848327 -3.9530469 -125.29536 0 673500 -125.2954 -125.2954 -0.1147967 -0.038358087 -0.18196167 -0.12407035 -125.2954 0 673600 -125.29541 -125.29541 -0.1122716 -0.17705728 0.00071362534 -0.16047115 -125.29541 0 673700 -125.29541 -125.29541 0.049423502 0.05799425 0.029109138 0.061167119 -125.29541 0 673800 -125.29541 -125.29541 0.0012034888 0.0016871455 0.00061454417 0.0013087767 -125.29541 0 673877 -125.29541 -125.29541 -6.3126843e-05 -0.00023851773 0.00011711358 -6.7976385e-05 -125.29541 0 Loop time of 1.84171 on 1 procs for 583 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 = -125.287506099 -125.295405143 -125.295405143 Force two-norm initial, final = 1.30907 7.21333e-07 Force max component initial, final = 1.27744 5.89692e-07 Final line search alpha, max atom move = 1 5.89692e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4674 | 1.4674 | 1.4674 | 0.0 | 79.68 Neigh | 0.19549 | 0.19549 | 0.19549 | 0.0 | 10.61 Comm | 0.052189 | 0.052189 | 0.052189 | 0.0 | 2.83 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.03 Other | | 0.1258 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673877 -125.22691 -125.22691 144.03894 -32.519333 15.006523 449.62962 -125.22691 0 673900 -125.23222 -125.23222 4.1655306 7.3499047 1.7890519 3.3576354 -125.23222 0 674000 -125.23291 -125.23291 -0.78162097 -2.4676401 0.15142166 -0.028644449 -125.23291 0 674100 -125.23295 -125.23295 0.060582427 0.034490003 -0.23937646 0.38663374 -125.23295 0 674200 -125.23295 -125.23295 -0.015313744 0.011181571 -0.013365382 -0.043757422 -125.23295 0 674300 -125.23295 -125.23295 -0.013576147 -0.088598199 -0.050990993 0.098860751 -125.23295 0 674400 -125.23295 -125.23295 0.0019491332 -0.00011082604 0.003755772 0.0022024535 -125.23295 0 674500 -125.23295 -125.23295 0.00019080916 -0.0011491967 0.0014015574 0.0003200668 -125.23295 0 674600 -125.23295 -125.23295 -0.00017724665 0.00073362196 0.00036127634 -0.0016266383 -125.23295 0 674648 -125.23295 -125.23295 -9.2965461e-08 3.8898889e-07 -5.5921781e-07 -1.0866746e-07 -125.23295 0 Loop time of 2.37766 on 1 procs for 771 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.226906122 -125.232954496 -125.232954496 Force two-norm initial, final = 1.1401 4.10282e-09 Force max component initial, final = 1.11154 1.38299e-09 Final line search alpha, max atom move = 0.5 6.91493e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9304 | 1.9304 | 1.9304 | 0.0 | 81.19 Neigh | 0.17871 | 0.17871 | 0.17871 | 0.0 | 7.52 Comm | 0.066936 | 0.066936 | 0.066936 | 0.0 | 2.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.04 Other | | 0.2006 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 674648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674648 -125.17625 -125.17625 120.14182 -32.082083 13.540023 378.96753 -125.17625 0 674700 -125.18043 -125.18043 0.64270321 -0.82288763 -0.51726771 3.268265 -125.18043 0 674800 -125.18057 -125.18057 -1.286083 -11.07613 -2.5105203 9.7284011 -125.18057 0 674900 -125.1806 -125.1806 -0.32876593 -0.3007738 -0.46996307 -0.21556093 -125.1806 0 675000 -125.1806 -125.1806 0.059945064 -0.024313164 0.13806164 0.066086719 -125.1806 0 675100 -125.1806 -125.1806 -0.0056033622 0.029834123 -0.01139938 -0.03524483 -125.1806 0 675200 -125.1806 -125.1806 -0.0034417244 0.032207166 0.0022538267 -0.044786166 -125.1806 0 675300 -125.1806 -125.1806 0.0063519039 0.0072854037 0.0064200771 0.0053502309 -125.1806 0 675400 -125.1806 -125.1806 6.820881e-05 0.00029182398 -0.00013732032 5.0122767e-05 -125.1806 0 675500 -125.1806 -125.1806 -3.9600897e-06 -1.383265e-05 2.7779256e-06 -8.2554501e-07 -125.1806 0 675600 -125.1806 -125.1806 -1.3172034e-07 -1.1481105e-07 -3.3034256e-07 4.9992584e-08 -125.1806 0 675700 -125.1806 -125.1806 4.7660922e-08 4.5538515e-08 5.8551116e-09 9.1589141e-08 -125.1806 0 675800 -125.1806 -125.1806 6.2899727e-09 9.7649533e-09 2.2576185e-10 8.8792031e-09 -125.1806 0 675804 -125.1806 -125.1806 3.1652228e-09 6.5764554e-09 2.859657e-09 5.9555911e-11 -125.1806 0 Loop time of 3.42096 on 1 procs for 1156 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 = -125.176249636 -125.180600757 -125.180600757 Force two-norm initial, final = 0.961976 1.83005e-11 Force max component initial, final = 0.937258 1.62717e-11 Final line search alpha, max atom move = 1 1.62717e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6997 | 2.6997 | 2.6997 | 0.0 | 78.92 Neigh | 0.22549 | 0.22549 | 0.22549 | 0.0 | 6.59 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 3.27 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.03 Other | | 0.3825 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 675804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675804 -125.13545 -125.13545 96.869281 -28.441397 12.030722 307.01852 -125.13545 0 675900 -125.13832 -125.13832 -1.9721959 -1.566065 -4.3829493 0.032426491 -125.13832 0 676000 -125.13834 -125.13834 0.49123652 3.3702882 -0.76698934 -1.1295894 -125.13834 0 676100 -125.13834 -125.13834 0.19736713 0.50009957 0.069636348 0.022365463 -125.13834 0 676200 -125.13834 -125.13834 -0.48073578 -0.74245168 -0.18103527 -0.5187204 -125.13834 0 676300 -125.13834 -125.13834 0.0066253201 0.015403174 0.0082700534 -0.0037972668 -125.13834 0 676400 -125.13834 -125.13834 0.031876562 0.0010442076 0.034392638 0.060192839 -125.13834 0 676500 -125.13834 -125.13834 -0.00061960847 -0.0016301734 -0.00073098794 0.00050233592 -125.13834 0 676600 -125.13834 -125.13834 1.4499121e-05 -1.479887e-05 4.7252064e-05 1.104417e-05 -125.13834 0 676700 -125.13834 -125.13834 1.7139763e-11 -6.1119576e-10 -1.2218311e-09 1.8844461e-09 -125.13834 0 676723 -125.13834 -125.13834 -2.2058059e-09 -3.1901817e-09 -2.4628263e-09 -9.644098e-10 -125.13834 0 Loop time of 2.76332 on 1 procs for 919 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.135449601 -125.138336153 -125.138336153 Force two-norm initial, final = 0.779977 1.30305e-11 Force max component initial, final = 0.759601 7.89563e-12 Final line search alpha, max atom move = 1 7.89563e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1719 | 2.1719 | 2.1719 | 0.0 | 78.60 Neigh | 0.17386 | 0.17386 | 0.17386 | 0.0 | 6.29 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 5.11 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.04 Other | | 0.275 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676723 -125.10417 -125.10417 74.170459 -22.646378 8.5954715 236.56228 -125.10417 0 676800 -125.10587 -125.10587 -3.1989405 -5.8060497 -3.3947811 -0.39599056 -125.10587 0 676900 -125.1059 -125.1059 0.47895677 0.34952798 2.0945997 -1.0072574 -125.1059 0 677000 -125.1059 -125.1059 0.064045772 0.12322251 0.013457852 0.055456957 -125.1059 0 677100 -125.1059 -125.1059 0.12342644 0.33969502 -0.33968133 0.37026563 -125.1059 0 677200 -125.1059 -125.1059 -0.053058343 -0.039366615 -0.087808314 -0.032000102 -125.1059 0 677300 -125.1059 -125.1059 0.028102798 0.036236279 0.038158577 0.0099135382 -125.1059 0 677400 -125.1059 -125.1059 -0.0049964352 0.012195804 -0.0021410566 -0.025044053 -125.1059 0 677500 -125.1059 -125.1059 -0.0062653439 -0.0088451899 -0.0020170996 -0.0079337422 -125.1059 0 677600 -125.1059 -125.1059 -0.00066121885 -0.00080862289 -0.00060365765 -0.000571376 -125.1059 0 677700 -125.1059 -125.1059 -9.84333e-05 4.9028258e-05 -0.00010310673 -0.00024122143 -125.1059 0 677726 -125.1059 -125.1059 -0.00025903732 -3.4156094e-05 -0.00041011798 -0.00033283789 -125.1059 0 Loop time of 2.82021 on 1 procs for 1003 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.104173448 -125.105899537 -125.105899537 Force two-norm initial, final = 0.600996 1.41511e-06 Force max component initial, final = 0.585466 1.01522e-06 Final line search alpha, max atom move = 1 1.01522e-06 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3227 | 2.3227 | 2.3227 | 0.0 | 82.36 Neigh | 0.11947 | 0.11947 | 0.11947 | 0.0 | 4.24 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 3.00 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.04 Other | | 0.2921 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677726 -125.08215 -125.08215 51.423363 -17.978836 5.6596942 166.58923 -125.08215 0 677800 -125.08301 -125.08301 0.91693403 0.38099212 0.53977549 1.8300345 -125.08301 0 677900 -125.08302 -125.08302 -0.16344396 -0.92498596 0.1719847 0.26266937 -125.08302 0 678000 -125.08302 -125.08302 0.33830471 0.19245668 0.54820095 0.27425649 -125.08302 0 678100 -125.08302 -125.08302 -0.004098001 -0.0052214379 -0.0026882672 -0.0043842979 -125.08302 0 678200 -125.08302 -125.08302 -0.018882853 -0.056311798 -0.0095725344 0.0092357732 -125.08302 0 678300 -125.08302 -125.08302 -0.0039576592 -0.0021002924 -0.006603255 -0.00316943 -125.08302 0 678400 -125.08302 -125.08302 -0.0028045126 0.010191156 -0.013590504 -0.0050141899 -125.08302 0 678453 -125.08302 -125.08302 3.2124013e-05 8.1919281e-05 -2.3223761e-05 3.7676519e-05 -125.08302 0 Loop time of 2.10262 on 1 procs for 727 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.082153455 -125.083022356 -125.083022356 Force two-norm initial, final = 0.423662 2.2342e-06 Force max component initial, final = 0.412391 4.16116e-07 Final line search alpha, max atom move = 1 4.16116e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.744 | 1.744 | 1.744 | 0.0 | 82.95 Neigh | 0.13823 | 0.13823 | 0.13823 | 0.0 | 6.57 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 1.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.04 Other | | 0.1793 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 678453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678453 -125.06912 -125.06912 30.760298 -9.7756304 3.632434 98.42409 -125.06912 0 678500 -125.06941 -125.06941 -0.74371813 -0.19122546 -0.89750864 -1.1424203 -125.06941 0 678600 -125.06943 -125.06943 0.46216783 1.0425382 0.0077138129 0.33625145 -125.06943 0 678700 -125.06943 -125.06943 -0.086011983 0.040219144 -0.36574009 0.067484995 -125.06943 0 678800 -125.06943 -125.06943 0.0035787346 0.0091611281 0.031878505 -0.030303429 -125.06943 0 678900 -125.06943 -125.06943 0.030859445 0.045266237 0.019243898 0.0280682 -125.06943 0 679000 -125.06943 -125.06943 -3.6183483e-05 -5.6846504e-06 -3.1698951e-05 -7.1166848e-05 -125.06943 0 679100 -125.06943 -125.06943 -5.6700375e-06 1.0871817e-05 -4.2590572e-05 1.4708643e-05 -125.06943 0 679159 -125.06943 -125.06943 -4.0027139e-06 -3.7854556e-06 -4.0141214e-06 -4.2085648e-06 -125.06943 0 Loop time of 2.0647 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.069119289 -125.069427642 -125.069427642 Force two-norm initial, final = 0.25012 1.72241e-08 Force max component initial, final = 0.243691 1.04201e-08 Final line search alpha, max atom move = 1 1.04201e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 83.09 Neigh | 0.072352 | 0.072352 | 0.072352 | 0.0 | 3.50 Comm | 0.055734 | 0.055734 | 0.055734 | 0.0 | 2.70 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.22 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 679159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679159 -125.06497 -125.06497 9.974555 -2.9284044 1.3809282 31.471141 -125.06497 0 679200 -125.06501 -125.06501 0.45230632 1.0095765 0.038126416 0.30921602 -125.06501 0 679300 -125.06501 -125.06501 0.02381538 0.063275893 -0.058152365 0.066322611 -125.06501 0 679400 -125.06501 -125.06501 0.0023400127 -0.088886419 -0.059091253 0.15499771 -125.06501 0 679500 -125.06501 -125.06501 0.021769138 -0.020896812 0.058324927 0.027879298 -125.06501 0 679600 -125.06501 -125.06501 -0.00063561108 -0.00082781335 -0.00044212752 -0.00063689237 -125.06501 0 679700 -125.06501 -125.06501 -9.4596092e-05 -9.8045874e-05 -8.3988284e-05 -0.00010175412 -125.06501 0 679800 -125.06501 -125.06501 -4.9063684e-05 -5.2196224e-05 -4.3637295e-05 -5.1357533e-05 -125.06501 0 679900 -125.06501 -125.06501 -1.8700102e-08 -1.5491791e-07 -1.0730202e-07 2.0611962e-07 -125.06501 0 679972 -125.06501 -125.06501 -1.9834612e-09 1.6179352e-09 -2.2093607e-09 -5.3589579e-09 -125.06501 0 Loop time of 2.24357 on 1 procs for 813 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.064974097 -125.065006943 -125.065006943 Force two-norm initial, final = 0.0800228 1.61884e-11 Force max component initial, final = 0.0779288 1.32699e-11 Final line search alpha, max atom move = 1 1.32699e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9807 | 1.9807 | 1.9807 | 0.0 | 88.28 Neigh | 0.041308 | 0.041308 | 0.041308 | 0.0 | 1.84 Comm | 0.084553 | 0.084553 | 0.084553 | 0.0 | 3.77 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.04 Other | | 0.136 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 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 : 679972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679972 -125.06963 -125.06963 -9.7546958 3.9478705 -1.2113408 -32.000617 -125.06963 0 680000 -125.06966 -125.06966 -3.4915801 -3.8408838 -7.0447336 0.41087723 -125.06966 0 680100 -125.06966 -125.06966 -0.037568854 0.044260442 0.019510461 -0.17647747 -125.06966 0 680200 -125.06966 -125.06966 0.0027833415 -0.006956826 -0.0043462985 0.019653149 -125.06966 0 680300 -125.06966 -125.06966 0.00024740076 0.00021553682 0.0013382566 -0.00081159117 -125.06966 0 680400 -125.06966 -125.06966 6.8085264e-06 -9.2500335e-06 -0.00017462049 0.0002042961 -125.06966 0 680500 -125.06966 -125.06966 1.5959626e-08 2.0818771e-08 1.1800829e-08 1.5259278e-08 -125.06966 0 680600 -125.06966 -125.06966 -1.704131e-08 -1.4811448e-08 -2.170829e-08 -1.4604191e-08 -125.06966 0 680650 -125.06966 -125.06966 3.411792e-10 8.3787126e-12 5.1494755e-10 5.0021135e-10 -125.06966 0 Loop time of 1.88956 on 1 procs for 678 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 = -125.069626184 -125.069660233 -125.069660233 Force two-norm initial, final = 0.0815632 2.68008e-12 Force max component initial, final = 0.0792426 1.27512e-12 Final line search alpha, max atom move = 1 1.27512e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5939 | 1.5939 | 1.5939 | 0.0 | 84.36 Neigh | 0.04681 | 0.04681 | 0.04681 | 0.0 | 2.48 Comm | 0.054476 | 0.054476 | 0.054476 | 0.0 | 2.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.04 Other | | 0.1934 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 680650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680650 -125.08312 -125.08312 -29.006879 10.283314 -2.5928124 -94.711139 -125.08312 0 680700 -125.08341 -125.08341 2.031199 3.530463 0.19567478 2.3674591 -125.08341 0 680800 -125.08342 -125.08342 -0.14344238 -0.10107788 -0.19612233 -0.13312693 -125.08342 0 680900 -125.08342 -125.08342 0.053854388 0.055308694 0.26293682 -0.15668235 -125.08342 0 681000 -125.08342 -125.08342 -0.031863306 -0.046236803 0.1128159 -0.16216902 -125.08342 0 681100 -125.08342 -125.08342 0.0049561891 0.0068055915 0.0070847573 0.00097821845 -125.08342 0 681200 -125.08342 -125.08342 0.0027404471 0.0030390305 0.0039256468 0.0012566639 -125.08342 0 681300 -125.08342 -125.08342 0.00046893701 0.00022026163 0.00086611738 0.00032043204 -125.08342 0 681334 -125.08342 -125.08342 0.00058786538 0.00040636124 0.00040532726 0.00095190763 -125.08342 0 Loop time of 2.01733 on 1 procs for 684 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 = -125.083115241 -125.08341686 -125.08341686 Force two-norm initial, final = 0.24087 2.82449e-06 Force max component initial, final = 0.234524 2.35711e-06 Final line search alpha, max atom move = 1 2.35711e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5611 | 1.5611 | 1.5611 | 0.0 | 77.38 Neigh | 0.12045 | 0.12045 | 0.12045 | 0.0 | 5.97 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 3.91 Output | 0.019852 | 0.019852 | 0.019852 | 0.0 | 0.98 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.04 Other | | 0.2363 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 681334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681334 -125.10562 -125.10562 -48.355039 16.569234 -5.2164479 -156.4179 -125.10562 0 681400 -125.10642 -125.10642 1.2358843 1.0882077 -0.45025823 3.0697035 -125.10642 0 681500 -125.10646 -125.10646 -0.80909904 0.041504095 -2.7078473 0.2390461 -125.10646 0 681600 -125.10646 -125.10646 0.73500585 0.80570248 1.1739211 0.22539402 -125.10646 0 681700 -125.10646 -125.10646 0.087413756 -0.089283037 0.27559299 0.075931319 -125.10646 0 681800 -125.10646 -125.10646 0.032765888 0.18927508 0.24968366 -0.34066107 -125.10646 0 681900 -125.10646 -125.10646 -0.13075903 -0.056957171 -0.10285372 -0.23246621 -125.10646 0 682000 -125.10646 -125.10646 0.017784756 0.009573322 0.071784043 -0.028003095 -125.10646 0 682100 -125.10646 -125.10646 0.017322078 0.018099914 0.028803684 0.0050626346 -125.10646 0 682200 -125.10646 -125.10646 0.0011028099 0.0011668924 0.00066694046 0.001474597 -125.10646 0 682250 -125.10646 -125.10646 -2.7654646e-05 -7.7389861e-05 4.6078011e-05 -5.1652087e-05 -125.10646 0 Loop time of 2.74896 on 1 procs for 916 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.105623496 -125.106458671 -125.106458671 Force two-norm initial, final = 0.397703 2.73357e-07 Force max component initial, final = 0.387281 1.91576e-07 Final line search alpha, max atom move = 1 1.91576e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1674 | 2.1674 | 2.1674 | 0.0 | 78.84 Neigh | 0.23689 | 0.23689 | 0.23689 | 0.0 | 8.62 Comm | 0.078507 | 0.078507 | 0.078507 | 0.0 | 2.86 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.013293 | 0.013293 | 0.013293 | 0.0 | 0.48 Other | | 0.2527 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682250 -125.13737 -125.13737 -68.667601 18.468718 -7.9828054 -216.48872 -125.13737 0 682300 -125.13893 -125.13893 13.795567 -3.8958682 26.019041 19.263527 -125.13893 0 682400 -125.13901 -125.13901 -0.22134455 -1.885751 -0.78233145 2.0040488 -125.13901 0 682500 -125.13901 -125.13901 -0.045874857 -0.22746986 0.12758998 -0.037744694 -125.13901 0 682600 -125.13901 -125.13901 0.12641615 0.2581451 0.23614599 -0.11504264 -125.13901 0 682700 -125.13901 -125.13901 0.018594625 0.033459352 0.058509061 -0.036184538 -125.13901 0 682800 -125.13901 -125.13901 0.0066091247 0.0089649514 0.013216479 -0.0023540562 -125.13901 0 682900 -125.13901 -125.13901 0.0012221776 0.0014739722 0.0019798147 0.00021274602 -125.13901 0 683000 -125.13901 -125.13901 -5.9201442e-07 2.010804e-05 -2.3092649e-05 1.2085656e-06 -125.13901 0 683100 -125.13901 -125.13901 1.1335396e-10 7.365189e-10 -1.3063785e-09 9.0992152e-10 -125.13901 0 683200 -125.13901 -125.13901 -1.5515911e-09 2.2366e-09 -9.6332826e-09 2.7419092e-09 -125.13901 0 683241 -125.13901 -125.13901 -3.3952048e-10 -4.2819996e-10 -4.2609827e-10 -1.6426323e-10 -125.13901 0 Loop time of 2.85865 on 1 procs for 991 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 = -125.137372929 -125.139006344 -125.139006344 Force two-norm initial, final = 0.549478 2.03935e-12 Force max component initial, final = 0.535919 1.05973e-12 Final line search alpha, max atom move = 1 1.05973e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3092 | 2.3092 | 2.3092 | 0.0 | 80.78 Neigh | 0.16919 | 0.16919 | 0.16919 | 0.0 | 5.92 Comm | 0.054733 | 0.054733 | 0.054733 | 0.0 | 1.91 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.04 Other | | 0.3242 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 683241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683241 -125.17869 -125.17869 -87.509668 22.884439 -10.824628 -274.58882 -125.17869 0 683300 -125.18127 -125.18127 12.184506 7.0902098 11.213644 18.249666 -125.18127 0 683400 -125.18137 -125.18137 -0.45059277 -0.1253665 -0.68075447 -0.54565733 -125.18137 0 683500 -125.18137 -125.18137 0.036927475 -0.021677404 0.026528235 0.10593159 -125.18137 0 683600 -125.18137 -125.18137 -0.16693867 -0.25345402 -0.21091798 -0.036444026 -125.18137 0 683700 -125.18137 -125.18137 0.00017990597 -0.00040396502 0.00067352502 0.0002701579 -125.18137 0 683800 -125.18137 -125.18137 5.1551152e-06 3.3360829e-05 -0.00019344391 0.00017554843 -125.18137 0 683900 -125.18137 -125.18137 -3.2782395e-07 6.9107147e-06 -5.8101598e-07 -7.3131706e-06 -125.18137 0 684000 -125.18137 -125.18137 -3.5269342e-08 -9.088338e-09 -5.8094467e-08 -3.8625221e-08 -125.18137 0 684038 -125.18137 -125.18137 1.351698e-09 2.1496481e-09 2.5334239e-09 -6.2797797e-10 -125.18137 0 Loop time of 2.31711 on 1 procs for 797 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 = -125.178685948 -125.181370864 -125.181370864 Force two-norm initial, final = 0.696902 1.17617e-11 Force max component initial, final = 0.679579 6.2682e-12 Final line search alpha, max atom move = 1 6.2682e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7481 | 1.7481 | 1.7481 | 0.0 | 75.45 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 11.04 Comm | 0.060143 | 0.060143 | 0.060143 | 0.0 | 2.60 Output | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.07 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.04 Other | | 0.2505 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 418.655 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 : 684038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684038 -125.22981 -125.22981 -105.4966 25.272699 -11.7164 -330.04611 -125.22981 0 684100 -125.23362 -125.23362 -15.343079 -0.28840724 -5.4775071 -40.263324 -125.23362 0 684200 -125.23377 -125.23377 -0.16132873 -1.9162215 1.5299469 -0.097711533 -125.23377 0 684300 -125.23378 -125.23378 0.44071581 0.32594345 0.13353813 0.86266584 -125.23378 0 684400 -125.23378 -125.23378 0.0011430518 -0.0095593337 -0.0049881416 0.017976631 -125.23378 0 684500 -125.23378 -125.23378 0.00015780045 0.00067362985 -0.0016952074 0.0014949789 -125.23378 0 684600 -125.23378 -125.23378 1.281358e-06 1.7183667e-06 1.6725472e-06 4.5315995e-07 -125.23378 0 684700 -125.23378 -125.23378 -2.0139278e-08 2.4446715e-07 -2.4211117e-07 -6.2773811e-08 -125.23378 0 684754 -125.23378 -125.23378 -3.7756823e-10 -4.0851833e-10 1.1972656e-11 -7.3615901e-10 -125.23378 0 Loop time of 2.23372 on 1 procs for 716 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.229811262 -125.23377712 -125.23377712 Force two-norm initial, final = 0.837114 3.20724e-12 Force max component initial, final = 0.816573 1.82136e-12 Final line search alpha, max atom move = 1 1.82136e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7064 | 1.7064 | 1.7064 | 0.0 | 76.39 Neigh | 0.22428 | 0.22428 | 0.22428 | 0.0 | 10.04 Comm | 0.069283 | 0.069283 | 0.069283 | 0.0 | 3.10 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.04 Other | | 0.2327 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 122 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 : 684754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684754 -125.29086 -125.29086 -124.67965 24.598753 -16.14245 -382.49526 -125.29086 0 684800 -125.29588 -125.29588 7.8832519 1.1784186 21.014718 1.4566188 -125.29588 0 684900 -125.29628 -125.29628 -5.6621055 -10.053339 0.28111827 -7.2140955 -125.29628 0 685000 -125.29631 -125.29631 -0.00284672 0.064846204 -0.60285034 0.52946398 -125.29631 0 685100 -125.29631 -125.29631 0.1978547 -0.34830059 0.66789432 0.27397037 -125.29631 0 685200 -125.29631 -125.29631 0.030133618 0.1914149 0.4233412 -0.52435525 -125.29631 0 685300 -125.29631 -125.29631 -0.0031293504 -0.0030890671 -0.00253001 -0.0037689741 -125.29631 0 685400 -125.29631 -125.29631 0.0031242901 0.0033201548 0.002304907 0.0037478086 -125.29631 0 685500 -125.29631 -125.29631 3.3354203e-07 -1.4578611e-06 -1.4985084e-06 3.9569956e-06 -125.29631 0 685544 -125.29631 -125.29631 -2.6241185e-08 -3.0204484e-08 -2.4181508e-08 -2.4337563e-08 -125.29631 0 Loop time of 2.46008 on 1 procs for 790 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 = -125.290864421 -125.296312373 -125.296312373 Force two-norm initial, final = 0.96952 1.1687e-10 Force max component initial, final = 0.945981 7.46636e-11 Final line search alpha, max atom move = 1 7.46636e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7991 | 1.7991 | 1.7991 | 0.0 | 73.13 Neigh | 0.28912 | 0.28912 | 0.28912 | 0.0 | 11.75 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 5.11 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.03 Other | | 0.2451 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685544 -125.36147 -125.36147 -139.58629 24.041759 -14.75706 -428.04357 -125.36147 0 685600 -125.36809 -125.36809 4.5626168 6.7607844 7.379957 -0.45289094 -125.36809 0 685700 -125.3684 -125.3684 9.3712786 -13.982271 38.997964 3.0981427 -125.3684 0 685800 -125.36841 -125.36841 0.20573177 0.44343393 -0.037299136 0.21106051 -125.36841 0 685900 -125.36841 -125.36841 0.88694822 0.48820789 2.0989605 0.073676274 -125.36841 0 686000 -125.36841 -125.36841 0.055252526 0.036582094 0.2286917 -0.099516219 -125.36841 0 686100 -125.36841 -125.36841 5.8571863e-05 -0.00051542976 0.00012851714 0.00056262821 -125.36841 0 686200 -125.36841 -125.36841 0.001147555 0.0026565035 0.00056903637 0.00021712523 -125.36841 0 686300 -125.36841 -125.36841 1.4795465e-08 -2.5917365e-06 2.8877694e-06 -2.5164643e-07 -125.36841 0 686400 -125.36841 -125.36841 7.3665914e-09 1.2971062e-08 2.1783417e-10 8.9108778e-09 -125.36841 0 686500 -125.36841 -125.36841 2.6405811e-09 -3.9725357e-10 4.4631583e-09 3.8558387e-09 -125.36841 0 686537 -125.36841 -125.36841 -1.7077008e-08 -1.596705e-08 -1.3316798e-08 -2.1947175e-08 -125.36841 0 Loop time of 2.98325 on 1 procs for 993 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.361468254 -125.368414445 -125.368414445 Force two-norm initial, final = 1.08404 7.5132e-11 Force max component initial, final = 1.05816 5.4257e-11 Final line search alpha, max atom move = 1 5.4257e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 79.30 Neigh | 0.28591 | 0.28591 | 0.28591 | 0.0 | 9.58 Comm | 0.099111 | 0.099111 | 0.099111 | 0.0 | 3.32 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.04 Other | | 0.231 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686537 -125.44015 -125.44015 -150.86954 17.938613 -13.292425 -457.25479 -125.44015 0 686600 -125.44797 -125.44797 6.6438417 -5.2377309 15.346151 9.8231053 -125.44797 0 686700 -125.44828 -125.44828 -0.34742809 -0.10009047 -0.37806224 -0.56413156 -125.44828 0 686800 -125.44828 -125.44828 0.38774064 0.41304268 0.24539893 0.50478031 -125.44828 0 686900 -125.44828 -125.44828 0.048150308 0.63476716 0.14099173 -0.63130796 -125.44828 0 687000 -125.44828 -125.44828 -0.018607803 0.038084949 -0.0098205857 -0.084087772 -125.44828 0 687100 -125.44828 -125.44828 -0.0026760728 -0.0014669253 -0.00044645142 -0.0061148417 -125.44828 0 687200 -125.44828 -125.44828 -0.005371369 -0.0083483703 -0.0075505504 -0.00021518629 -125.44828 0 687300 -125.44828 -125.44828 -5.6062296e-05 -4.7171405e-05 -1.1266299e-05 -0.00010974918 -125.44828 0 687375 -125.44828 -125.44828 -8.4040313e-07 2.3525611e-06 2.9006285e-06 -7.774399e-06 -125.44828 0 Loop time of 2.52477 on 1 procs for 838 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 = -125.440151427 -125.448282077 -125.448282077 Force two-norm initial, final = 1.15729 2.1378e-08 Force max component initial, final = 1.12982 1.92105e-08 Final line search alpha, max atom move = 1 1.92105e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 74.29 Neigh | 0.31267 | 0.31267 | 0.31267 | 0.0 | 12.38 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 4.27 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.04 Other | | 0.2275 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 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 : 687375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687375 -125.52345 -125.52345 -156.20332 8.9211129 -10.363493 -467.16757 -125.52345 0 687400 -125.53112 -125.53112 3.0874648 -12.511919 -9.1792546 30.953568 -125.53112 0 687500 -125.53209 -125.53209 0.76824636 -0.20571251 1.2524157 1.2580359 -125.53209 0 687600 -125.5321 -125.5321 0.049911614 -0.34792928 0.32325776 0.17440636 -125.5321 0 687700 -125.5321 -125.5321 0.048703708 0.034998516 0.036233107 0.074879502 -125.5321 0 687800 -125.5321 -125.5321 -0.0029584488 0.0010892445 -0.0095822131 -0.00038237797 -125.5321 0 687900 -125.5321 -125.5321 0.0009604051 0.0010438023 0.0011085257 0.00072888726 -125.5321 0 688000 -125.5321 -125.5321 -7.5382017e-08 -1.5526798e-05 1.3534845e-05 1.7658072e-06 -125.5321 0 688100 -125.5321 -125.5321 6.0191771e-06 6.3806045e-06 9.1530888e-06 2.5238382e-06 -125.5321 0 688200 -125.5321 -125.5321 -6.9524278e-09 -1.1463523e-08 -1.0212461e-08 8.1870088e-10 -125.5321 0 688249 -125.5321 -125.5321 -1.2654685e-09 -7.374344e-10 -2.1738883e-09 -8.8508294e-10 -125.5321 0 Loop time of 2.63205 on 1 procs for 874 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 = -125.523449092 -125.532103068 -125.532103068 Force two-norm initial, final = 1.18167 1.04285e-11 Force max component initial, final = 1.15373 5.36623e-12 Final line search alpha, max atom move = 1 5.36623e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9936 | 1.9936 | 1.9936 | 0.0 | 75.75 Neigh | 0.28028 | 0.28028 | 0.28028 | 0.0 | 10.65 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 4.78 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.04 Other | | 0.2312 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48703 ave 48703 max 48703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48703 Ave neighs/atom = 419.853 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688249 -125.60539 -125.60539 -150.96667 -3.7641113 -4.2542378 -444.88167 -125.60539 0 688300 -125.61294 -125.61294 20.041514 27.589222 38.748359 -6.2130377 -125.61294 0 688400 -125.61329 -125.61329 -1.2425421 2.602941 -2.8847737 -3.4457936 -125.61329 0 688500 -125.6133 -125.6133 0.38667402 0.51901855 0.42784634 0.21315716 -125.6133 0 688600 -125.61331 -125.61331 -0.79348733 -1.9545905 -1.524713 1.0988416 -125.61331 0 688700 -125.61331 -125.61331 -0.020269467 -0.044783725 -0.27422352 0.25819885 -125.61331 0 688800 -125.61331 -125.61331 0.00088190025 -0.009652901 0.0055879077 0.006710694 -125.61331 0 688900 -125.61331 -125.61331 7.9911635e-05 -0.0003080403 -0.00018725524 0.00073503044 -125.61331 0 689000 -125.61331 -125.61331 -6.4720987e-08 -7.6982562e-07 5.2465383e-07 5.1008829e-08 -125.61331 0 689092 -125.61331 -125.61331 -1.4225214e-09 -7.47861e-09 -7.3870314e-10 3.949749e-09 -125.61331 0 Loop time of 2.70057 on 1 procs for 843 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 = -125.605389229 -125.613306176 -125.613306176 Force two-norm initial, final = 1.12498 2.2323e-11 Force max component initial, final = 1.09812 1.84488e-11 Final line search alpha, max atom move = 1 1.84488e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1134 | 2.1134 | 2.1134 | 0.0 | 78.26 Neigh | 0.27997 | 0.27997 | 0.27997 | 0.0 | 10.37 Comm | 0.068401 | 0.068401 | 0.068401 | 0.0 | 2.53 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.03 Other | | 0.2376 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 161 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 : 689092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689092 -125.67649 -125.67649 -128.99709 -20.512418 8.554702 -375.03355 -125.67649 0 689100 -125.68026 -125.68026 18.982539 25.343238 26.26003 5.3443494 -125.68026 0 689200 -125.68197 -125.68197 -11.646747 -17.754314 -3.2863161 -13.899611 -125.68197 0 689300 -125.68209 -125.68209 -0.020525095 -0.094412448 -0.029087989 0.061925151 -125.68209 0 689400 -125.6821 -125.6821 -0.039524955 -0.020542856 0.009566912 -0.10759892 -125.6821 0 689500 -125.6821 -125.6821 0.046913871 0.010409355 0.032891766 0.097440492 -125.6821 0 689600 -125.6821 -125.6821 0.010106747 0.0080310335 0.0062694999 0.016019708 -125.6821 0 689700 -125.6821 -125.6821 0.024690202 -0.0018417892 0.057160564 0.018751832 -125.6821 0 689800 -125.6821 -125.6821 6.7324794e-05 0.0042385771 -0.0013115413 -0.0027250614 -125.6821 0 689900 -125.6821 -125.6821 5.1783296e-08 1.7779213e-06 2.6530925e-06 -4.2756639e-06 -125.6821 0 690000 -125.6821 -125.6821 3.6360138e-08 -1.6413544e-09 8.0514736e-09 1.026703e-07 -125.6821 0 690098 -125.6821 -125.6821 8.6090457e-10 1.5665972e-09 5.3934741e-10 4.7676916e-10 -125.6821 0 Loop time of 3.00496 on 1 procs for 1006 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.676486462 -125.682095408 -125.682095408 Force two-norm initial, final = 0.949894 4.75116e-12 Force max component initial, final = 0.925275 3.86322e-12 Final line search alpha, max atom move = 1 3.86322e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4036 | 2.4036 | 2.4036 | 0.0 | 79.99 Neigh | 0.18725 | 0.18725 | 0.18725 | 0.0 | 6.23 Comm | 0.17868 | 0.17868 | 0.17868 | 0.0 | 5.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.04 Other | | 0.2341 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 Neighbor list builds = 115 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 : 690098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690098 -125.72475 -125.72475 -84.8755 -37.33964 26.439251 -243.72611 -125.72475 0 690100 -125.72487 -125.72487 -27.772214 -37.231014 -41.973077 -4.112551 -125.72487 0 690200 -125.72709 -125.72709 -0.27029328 -0.047013579 0.12897379 -0.89284006 -125.72709 0 690300 -125.72712 -125.72712 -0.053665973 -0.404133 0.13633521 0.10679987 -125.72712 0 690400 -125.72712 -125.72712 -0.00301259 -0.0011580492 0.00056290057 -0.0084426215 -125.72712 0 690500 -125.72712 -125.72712 -0.030293597 -0.032983212 -0.028882092 -0.029015488 -125.72712 0 690600 -125.72712 -125.72712 0.0002098594 -0.011031498 -0.0062391389 0.017900215 -125.72712 0 690700 -125.72712 -125.72712 -0.0023850296 -0.0025877287 -0.0017640291 -0.002803331 -125.72712 0 690800 -125.72712 -125.72712 0.0006431685 0.00069728303 0.0007468826 0.00048533987 -125.72712 0 690847 -125.72712 -125.72712 1.85608e-05 -0.0019251247 0.0010181772 0.00096262994 -125.72712 0 Loop time of 2.34244 on 1 procs for 749 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.724752871 -125.727117018 -125.727117018 Force two-norm initial, final = 0.627022 5.88048e-06 Force max component initial, final = 0.601081 4.74654e-06 Final line search alpha, max atom move = 1 4.74654e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8739 | 1.8739 | 1.8739 | 0.0 | 80.00 Neigh | 0.19321 | 0.19321 | 0.19321 | 0.0 | 8.25 Comm | 0.060751 | 0.060751 | 0.060751 | 0.0 | 2.59 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.04 Other | | 0.2135 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 119 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 : 690847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690847 -125.74008 -125.74008 -27.147094 -53.764401 44.01816 -71.695043 -125.74008 0 690900 -125.74027 -125.74027 2.0644385 -3.3536803 7.5491077 1.9978881 -125.74027 0 691000 -125.74029 -125.74029 -0.20013862 -0.10783587 0.079470678 -0.57205067 -125.74029 0 691100 -125.74029 -125.74029 -0.036032946 0.070400116 0.01583177 -0.19433072 -125.74029 0 691200 -125.74029 -125.74029 0.0022360247 -0.14329608 0.1318306 0.018173551 -125.74029 0 691300 -125.74029 -125.74029 0.0098110435 0.0038950424 0.012671826 0.012866262 -125.74029 0 691400 -125.74029 -125.74029 0.0010568024 7.6093837e-05 0.0012949235 0.0017993898 -125.74029 0 691500 -125.74029 -125.74029 0.0014956589 0.002176179 0.0027835679 -0.00047277013 -125.74029 0 691600 -125.74029 -125.74029 -0.0012417973 -0.001737779 -0.00081857266 -0.0011690402 -125.74029 0 691700 -125.74029 -125.74029 4.2093535e-09 1.9239734e-07 1.0193567e-07 -2.8170495e-07 -125.74029 0 691800 -125.74029 -125.74029 -2.8392574e-09 -6.5104237e-09 -3.1430358e-09 1.1356871e-09 -125.74029 0 691847 -125.74029 -125.74029 3.2229127e-10 8.7825655e-10 4.8662415e-10 -3.9800689e-10 -125.74029 0 Loop time of 2.86505 on 1 procs for 1000 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.740084747 -125.740289554 -125.740289554 Force two-norm initial, final = 0.249537 2.90735e-12 Force max component initial, final = 0.176773 2.16545e-12 Final line search alpha, max atom move = 1 2.16545e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4391 | 2.4391 | 2.4391 | 0.0 | 85.13 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 4.49 Comm | 0.093799 | 0.093799 | 0.093799 | 0.0 | 3.27 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.04 Other | | 0.2022 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 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 : 691847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691847 -125.72116 -125.72116 35.471442 -67.342872 62.539689 111.21751 -125.72116 0 691900 -125.72161 -125.72161 -7.3258332 -14.223765 3.1709466 -10.924681 -125.72161 0 692000 -125.72163 -125.72163 0.026434866 -0.18914361 -0.22470835 0.49315656 -125.72163 0 692100 -125.72163 -125.72163 0.046490821 0.0031298629 0.046211526 0.090131074 -125.72163 0 692200 -125.72163 -125.72163 0.020986253 -0.30810329 -0.025370545 0.39643259 -125.72163 0 692300 -125.72163 -125.72163 0.046991783 0.034446443 0.063153676 0.043375231 -125.72163 0 692341 -125.72163 -125.72163 -0.0023005865 -0.0040550799 -0.0014220629 -0.0014246168 -125.72163 0 Loop time of 1.42767 on 1 procs for 494 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.721157679 -125.721633179 -125.721633179 Force two-norm initial, final = 0.361362 1.17284e-05 Force max component initial, final = 0.2742 1e-05 Final line search alpha, max atom move = 1 1e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 77.71 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 7.80 Comm | 0.034431 | 0.034431 | 0.034431 | 0.0 | 2.41 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.04 Other | | 0.1717 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 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 : 692341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692341 -125.67654 -125.67654 87.062671 -72.497278 74.308235 259.37706 -125.67654 0 692400 -125.67884 -125.67884 -1.1754977 -5.7745116 2.5834679 -0.33544928 -125.67884 0 692500 -125.67891 -125.67891 1.8373977 3.2287645 0.69511 1.5883185 -125.67891 0 692600 -125.67891 -125.67891 0.11047922 -0.036536365 0.29462811 0.073345928 -125.67891 0 692700 -125.67891 -125.67891 -0.063444192 -0.043090053 -0.065734813 -0.081507711 -125.67891 0 692800 -125.67891 -125.67891 -0.053057143 -0.067262637 -0.0058658862 -0.086042907 -125.67891 0 692900 -125.67891 -125.67891 -0.034382807 -0.018505063 -0.080251862 -0.0043914965 -125.67891 0 693000 -125.67891 -125.67891 -0.011553285 0.0019801064 -0.02077961 -0.015860352 -125.67891 0 693097 -125.67891 -125.67891 -1.0983029e-05 -4.7497641e-05 9.1478589e-05 -7.6930034e-05 -125.67891 0 Loop time of 2.24225 on 1 procs for 756 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.676536027 -125.67891353 -125.67891353 Force two-norm initial, final = 0.704588 1.27104e-06 Force max component initial, final = 0.639538 2.26657e-07 Final line search alpha, max atom move = 1 2.26657e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8104 | 1.8104 | 1.8104 | 0.0 | 80.74 Neigh | 0.15722 | 0.15722 | 0.15722 | 0.0 | 7.01 Comm | 0.070831 | 0.070831 | 0.070831 | 0.0 | 3.16 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.04 Other | | 0.2027 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 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 : 693097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693097 -125.61909 -125.61909 120.89967 -68.561332 77.324179 353.93616 -125.61909 0 693100 -125.61943 -125.61943 86.94941 54.919355 25.328769 180.60011 -125.61943 0 693200 -125.62316 -125.62316 -8.9755751 -9.6819279 1.0464599 -18.291257 -125.62316 0 693300 -125.62321 -125.62321 -0.46863703 -0.41852644 -1.0450267 0.057642072 -125.62321 0 693400 -125.62321 -125.62321 -0.92774529 -1.1105447 -1.3940898 -0.27860135 -125.62321 0 693500 -125.62321 -125.62321 0.078157994 0.095691609 0.091897887 0.046884485 -125.62321 0 693600 -125.62321 -125.62321 0.057634596 0.046698658 0.068141683 0.058063448 -125.62321 0 693700 -125.62321 -125.62321 -0.0031921387 -0.0035171813 -0.018286523 0.012227289 -125.62321 0 693800 -125.62321 -125.62321 -0.055934315 -0.015350801 -0.05171194 -0.1007402 -125.62321 0 693900 -125.62321 -125.62321 -3.9983389e-05 -4.6390137e-05 4.6751493e-05 -0.00012031152 -125.62321 0 694000 -125.62321 -125.62321 1.1315279e-05 1.2509724e-05 3.358227e-07 2.1100291e-05 -125.62321 0 694100 -125.62321 -125.62321 6.1272586e-08 1.0835534e-07 1.2777668e-07 -5.2314259e-08 -125.62321 0 694147 -125.62321 -125.62321 5.5761633e-09 2.4201474e-08 -1.9659484e-09 -5.5070353e-09 -125.62321 0 Loop time of 3.16439 on 1 procs for 1050 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 = -125.619091162 -125.623211159 -125.623211159 Force two-norm initial, final = 0.930457 7.04087e-11 Force max component initial, final = 0.872888 5.97152e-11 Final line search alpha, max atom move = 1 5.97152e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4411 | 2.4411 | 2.4411 | 0.0 | 77.14 Neigh | 0.30265 | 0.30265 | 0.30265 | 0.0 | 9.56 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 3.58 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.021163 | 0.021163 | 0.021163 | 0.0 | 0.67 Other | | 0.2858 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 Neighbor list builds = 133 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 : 694147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694147 -125.55922 -125.55922 129.00554 -64.952174 72.863571 379.10523 -125.55922 0 694200 -125.56375 -125.56375 0.50356311 9.8303617 -5.4534373 -2.8662351 -125.56375 0 694300 -125.56391 -125.56391 1.1978325 1.9133094 0.39751424 1.2826738 -125.56391 0 694400 -125.56391 -125.56391 0.98455222 0.60933859 0.58297623 1.7613418 -125.56391 0 694500 -125.56391 -125.56391 -0.00058582367 0.13907805 -0.0307491 -0.11008642 -125.56391 0 694600 -125.56391 -125.56391 -0.025579633 -0.011078331 -0.06555801 -0.00010255872 -125.56391 0 694700 -125.56391 -125.56391 0.012478353 0.014386134 0.0080019003 0.015047024 -125.56391 0 694800 -125.56391 -125.56391 0.0041957706 0.0052603416 0.0069495615 0.00037740876 -125.56391 0 694900 -125.56391 -125.56391 -0.0018636577 -0.0051022163 -0.0031869475 0.0026981907 -125.56391 0 695000 -125.56391 -125.56391 4.7803135e-05 0.00014849471 0.00011288966 -0.00011797496 -125.56391 0 695055 -125.56391 -125.56391 -5.9617389e-07 -1.8816326e-06 -9.0418332e-07 9.972942e-07 -125.56391 0 Loop time of 2.76101 on 1 procs for 908 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 = -125.559224756 -125.563910116 -125.563910116 Force two-norm initial, final = 0.988638 6.77964e-09 Force max component initial, final = 0.935254 4.64422e-09 Final line search alpha, max atom move = 1 4.64422e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1239 | 2.1239 | 2.1239 | 0.0 | 76.93 Neigh | 0.24013 | 0.24013 | 0.24013 | 0.0 | 8.70 Comm | 0.14534 | 0.14534 | 0.14534 | 0.0 | 5.26 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.04 Other | | 0.2504 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695055 -125.50336 -125.50336 124.80683 -57.88167 63.805653 368.49651 -125.50336 0 695100 -125.50738 -125.50738 -39.280106 -28.216713 -7.5697485 -82.053856 -125.50738 0 695200 -125.50764 -125.50764 -0.33386884 -0.27930839 -0.1990877 -0.52321043 -125.50764 0 695300 -125.50766 -125.50766 0.5955954 1.199151 0.45518972 0.13244546 -125.50766 0 695400 -125.50766 -125.50766 0.040234146 -0.052841995 0.67636121 -0.50281677 -125.50766 0 695500 -125.50766 -125.50766 -0.0018762088 -0.0014972361 -0.0041775676 4.6177215e-05 -125.50766 0 695600 -125.50766 -125.50766 -0.00016719917 5.9753766e-05 -0.0014502725 0.00088892126 -125.50766 0 695700 -125.50766 -125.50766 -2.1163436e-05 -2.8033874e-05 -7.6558734e-06 -2.7800561e-05 -125.50766 0 695800 -125.50766 -125.50766 1.7504585e-07 -2.5392464e-08 6.6846631e-07 -1.1793629e-07 -125.50766 0 695815 -125.50766 -125.50766 -6.1432236e-08 5.7139295e-08 -1.7877024e-07 -6.2665761e-08 -125.50766 0 Loop time of 2.26896 on 1 procs for 760 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.503357408 -125.507659867 -125.507659867 Force two-norm initial, final = 0.955408 6.30469e-10 Force max component initial, final = 0.909396 4.41304e-10 Final line search alpha, max atom move = 1 4.41304e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7687 | 1.7687 | 1.7687 | 0.0 | 77.95 Neigh | 0.18176 | 0.18176 | 0.18176 | 0.0 | 8.01 Comm | 0.084986 | 0.084986 | 0.084986 | 0.0 | 3.75 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.2325 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695815 -125.45486 -125.45486 109.34336 -48.314454 53.664922 322.67961 -125.45486 0 695900 -125.45817 -125.45817 -8.7250377 -7.5003534 3.6035769 -22.278337 -125.45817 0 696000 -125.4582 -125.4582 -0.23033359 -1.5732643 -0.14501397 1.0272775 -125.4582 0 696100 -125.4582 -125.4582 -0.24620519 0.0026605176 -0.4125809 -0.32869519 -125.4582 0 696200 -125.4582 -125.4582 0.021221191 0.029145683 0.025066288 0.0094516025 -125.4582 0 696300 -125.4582 -125.4582 0.0083768806 0.019134616 -0.0042906577 0.010286684 -125.4582 0 696400 -125.4582 -125.4582 0.0023147977 -0.0051111955 0.007422326 0.0046332626 -125.4582 0 696500 -125.4582 -125.4582 0.00022035229 0.0011584897 -0.00091515811 0.00041772524 -125.4582 0 696600 -125.4582 -125.4582 -2.5602388e-06 1.9833072e-05 5.8516404e-06 -3.3365429e-05 -125.4582 0 696700 -125.4582 -125.4582 -4.1982179e-06 5.2954319e-08 -6.6590061e-06 -5.9886019e-06 -125.4582 0 696800 -125.4582 -125.4582 -1.0188133e-08 -6.3267235e-09 -9.8435737e-09 -1.4394102e-08 -125.4582 0 696900 -125.4582 -125.4582 -7.3560281e-10 1.1387129e-10 -1.2357733e-09 -1.0849064e-09 -125.4582 0 696916 -125.4582 -125.4582 2.405013e-09 4.7522807e-09 2.4686102e-09 -5.8518459e-12 -125.4582 0 Loop time of 3.20351 on 1 procs for 1101 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.454857001 -125.458199818 -125.458199818 Force two-norm initial, final = 0.835193 1.32752e-11 Force max component initial, final = 0.796597 1.17364e-11 Final line search alpha, max atom move = 1 1.17364e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5947 | 2.5947 | 2.5947 | 0.0 | 81.00 Neigh | 0.12705 | 0.12705 | 0.12705 | 0.0 | 3.97 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 3.17 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.04 Other | | 0.3787 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696916 -125.41533 -125.41533 90.177485 -38.128916 42.452618 266.20875 -125.41533 0 697000 -125.41758 -125.41758 0.68122424 5.0660579 -5.1193409 2.0969557 -125.41758 0 697100 -125.41761 -125.41761 -0.046897788 -0.018365712 -0.063010065 -0.059317587 -125.41761 0 697200 -125.41761 -125.41761 -0.33649162 -0.07205438 -0.26681112 -0.67060937 -125.41761 0 697300 -125.41761 -125.41761 -0.026838676 0.057366941 -0.0018792328 -0.13600374 -125.41761 0 697400 -125.41761 -125.41761 -0.0010453733 -0.002480352 0.0027854339 -0.0034412018 -125.41761 0 697500 -125.41761 -125.41761 -3.1212713e-06 -2.0708341e-05 -3.860938e-06 1.5205465e-05 -125.41761 0 697600 -125.41761 -125.41761 -3.0437194e-05 -2.3094853e-05 -4.131397e-05 -2.6902758e-05 -125.41761 0 697700 -125.41761 -125.41761 5.0512455e-08 -2.7443196e-08 3.1607891e-09 1.7581977e-07 -125.41761 0 697769 -125.41761 -125.41761 -7.1393199e-10 -6.4363672e-10 -5.0528759e-10 -9.9287167e-10 -125.41761 0 Loop time of 2.4609 on 1 procs for 853 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.415329191 -125.417608192 -125.417608192 Force two-norm initial, final = 0.687638 1.02412e-11 Force max component initial, final = 0.65739 2.79009e-12 Final line search alpha, max atom move = 1 2.79009e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0701 | 2.0701 | 2.0701 | 0.0 | 84.12 Neigh | 0.084162 | 0.084162 | 0.084162 | 0.0 | 3.42 Comm | 0.11499 | 0.11499 | 0.11499 | 0.0 | 4.67 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.04 Other | | 0.1905 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 697769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697769 -125.38548 -125.38548 68.740043 -28.754628 31.936295 203.03846 -125.38548 0 697800 -125.38672 -125.38672 2.4473223 -0.65392867 6.2500192 1.7458764 -125.38672 0 697900 -125.3868 -125.3868 -4.5093653 -2.9669851 -8.3895525 -2.1715582 -125.3868 0 698000 -125.38681 -125.38681 -0.0046184613 -0.20433686 -0.10538247 0.29586395 -125.38681 0 698100 -125.38681 -125.38681 -0.060044835 0.048012026 0.18916046 -0.41730699 -125.38681 0 698200 -125.38681 -125.38681 -0.026081136 -0.046095426 0.052709535 -0.084857516 -125.38681 0 698300 -125.38681 -125.38681 0.00011446634 -0.00078842325 -0.00017951526 0.0013113375 -125.38681 0 698400 -125.38681 -125.38681 6.3381882e-06 2.0391981e-05 3.7778082e-05 -3.9155498e-05 -125.38681 0 698500 -125.38681 -125.38681 6.6795364e-07 -5.7932647e-05 5.9807879e-05 1.2862915e-07 -125.38681 0 698600 -125.38681 -125.38681 -2.8407802e-08 -2.1899804e-08 -1.2211834e-08 -5.1111769e-08 -125.38681 0 698700 -125.38681 -125.38681 -1.7163858e-09 7.4457894e-11 -4.4608203e-09 -7.6279514e-10 -125.38681 0 698720 -125.38681 -125.38681 -1.9592478e-09 -4.8590664e-09 -3.5556204e-09 2.5369433e-09 -125.38681 0 Loop time of 2.77293 on 1 procs for 951 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 = -125.385484427 -125.386809309 -125.386809309 Force two-norm initial, final = 0.524024 1.68304e-11 Force max component initial, final = 0.501524 1.20052e-11 Final line search alpha, max atom move = 1 1.20052e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2099 | 2.2099 | 2.2099 | 0.0 | 79.70 Neigh | 0.1622 | 0.1622 | 0.1622 | 0.0 | 5.85 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 4.36 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.04 Other | | 0.2787 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698720 -125.36568 -125.36568 42.305798 -22.279722 19.278639 129.91848 -125.36568 0 698800 -125.36624 -125.36624 -1.2325833 0.72776528 -2.4245257 -2.0009895 -125.36624 0 698900 -125.36626 -125.36626 0.022355393 -0.099841879 0.16511127 0.001796788 -125.36626 0 699000 -125.36626 -125.36626 0.025379456 -0.16875108 0.12208231 0.12280714 -125.36626 0 699100 -125.36626 -125.36626 -0.010394791 -0.0045494668 -0.01144327 -0.015191636 -125.36626 0 699200 -125.36626 -125.36626 -0.0013289411 -0.003635168 -0.0035843531 0.0032326977 -125.36626 0 699300 -125.36626 -125.36626 -5.2446551e-05 -5.0373481e-05 -0.00019332304 8.6356871e-05 -125.36626 0 699400 -125.36626 -125.36626 -1.4793187e-05 -3.8713045e-05 -4.5357093e-05 3.9690577e-05 -125.36626 0 699494 -125.36626 -125.36626 -1.7262969e-08 2.7960933e-07 -1.7065754e-07 -1.6074069e-07 -125.36626 0 Loop time of 2.26867 on 1 procs for 774 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.365675603 -125.366258444 -125.366258444 Force two-norm initial, final = 0.336813 9.16935e-10 Force max component initial, final = 0.320976 6.90908e-10 Final line search alpha, max atom move = 1 6.90908e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8466 | 1.8466 | 1.8466 | 0.0 | 81.40 Neigh | 0.18353 | 0.18353 | 0.18353 | 0.0 | 8.09 Comm | 0.067878 | 0.067878 | 0.067878 | 0.0 | 2.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.01309 | 0.01309 | 0.01309 | 0.0 | 0.58 Other | | 0.1574 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48662 ave 48662 max 48662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48662 Ave neighs/atom = 419.5 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 : 699494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699494 -125.35599 -125.35599 20.779258 -9.3175496 9.3644708 62.290852 -125.35599 0 699500 -125.35608 -125.35608 -18.98715 -29.513977 -13.229791 -14.217682 -125.35608 0 699600 -125.35613 -125.35613 -0.056777376 -0.59489409 -0.087905598 0.51246756 -125.35613 0 699700 -125.35613 -125.35613 -0.056804114 -0.24693 0.098254009 -0.021736348 -125.35613 0 699800 -125.35613 -125.35613 0.011843853 -0.072123176 0.015516918 0.092137819 -125.35613 0 699900 -125.35613 -125.35613 0.0015903195 3.5699833e-05 0.0014005017 0.0033347569 -125.35613 0 700000 -125.35613 -125.35613 0.00019716932 6.6252426e-05 0.0012292681 -0.00070401254 -125.35613 0 700100 -125.35613 -125.35613 2.0608436e-05 1.2273999e-05 -1.3481457e-06 5.0899455e-05 -125.35613 0 700200 -125.35613 -125.35613 2.5224928e-05 2.3813752e-05 2.2142236e-05 2.9718795e-05 -125.35613 0 700300 -125.35613 -125.35613 2.2984159e-08 7.7926465e-08 1.540164e-08 -2.4375628e-08 -125.35613 0 700370 -125.35613 -125.35613 -1.8332861e-09 -5.7956423e-09 2.1986135e-09 -1.9028296e-09 -125.35613 0 Loop time of 2.48911 on 1 procs for 876 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.355988124 -125.356129754 -125.356129754 Force two-norm initial, final = 0.16124 1.83047e-11 Force max component initial, final = 0.153916 1.43216e-11 Final line search alpha, max atom move = 1 1.43216e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1507 | 2.1507 | 2.1507 | 0.0 | 86.40 Neigh | 0.031509 | 0.031509 | 0.031509 | 0.0 | 1.27 Comm | 0.074132 | 0.074132 | 0.074132 | 0.0 | 2.98 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.04 Other | | 0.2316 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 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 : 700370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700370 -125.35636 -125.35636 -0.31978813 0.12010258 -0.12897003 -0.95049695 -125.35636 0 700400 -125.35636 -125.35636 -0.012995092 -0.016484147 -0.010998586 -0.011502544 -125.35636 0 700476 -125.35636 -125.35636 0.0048911892 0.0032671181 0.0060921931 0.0053142565 -125.35636 0 Loop time of 0.283055 on 1 procs for 106 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 = -125.356357886 -125.356357909 -125.356357909 Force two-norm initial, final = 0.00242231 2.15714e-05 Force max component initial, final = 0.00234875 1.50543e-05 Final line search alpha, max atom move = 1 1.50543e-05 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22184 | 0.22184 | 0.22184 | 0.0 | 78.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 10.75 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.04 Other | | 0.03064 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 700476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700476 -125.36684 -125.36684 -21.303482 9.60538 -9.7100273 -63.805798 -125.36684 0 700500 -125.36697 -125.36697 7.8187004 9.324509 4.9171263 9.2144659 -125.36697 0 700600 -125.36699 -125.36699 -0.26282462 -0.32535151 -0.1825744 -0.28054794 -125.36699 0 700700 -125.36699 -125.36699 -0.042116249 -0.022363986 -0.052944328 -0.051040433 -125.36699 0 700800 -125.36699 -125.36699 -0.068094899 -0.031079589 -0.091939955 -0.081265154 -125.36699 0 700900 -125.36699 -125.36699 0.00028018158 0.02443284 -0.014958489 -0.0086338071 -125.36699 0 701000 -125.36699 -125.36699 6.1242384e-05 0.00042518923 -0.00026841012 2.694805e-05 -125.36699 0 701007 -125.36699 -125.36699 -1.5238115e-06 -2.4422964e-05 -4.3186044e-05 6.3037573e-05 -125.36699 0 Loop time of 1.45491 on 1 procs for 531 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 = -125.366839438 -125.366987399 -125.366987399 Force two-norm initial, final = 0.165024 2.2136e-07 Force max component initial, final = 0.157669 1.55771e-07 Final line search alpha, max atom move = 1 1.55771e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2031 | 1.2031 | 1.2031 | 0.0 | 82.70 Neigh | 0.069987 | 0.069987 | 0.069987 | 0.0 | 4.81 Comm | 0.063899 | 0.063899 | 0.063899 | 0.0 | 4.39 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.04 Other | | 0.1172 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 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 : 701007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701007 -125.38739 -125.38739 -41.932236 21.790975 -19.201281 -128.3864 -125.38739 0 701100 -125.38796 -125.38796 0.86421461 2.5554566 2.7646163 -2.7274291 -125.38796 0 701200 -125.38797 -125.38797 0.098261153 -0.15819251 0.14658952 0.30638644 -125.38797 0 701300 -125.38797 -125.38797 0.00074723005 0.18026013 0.0047564896 -0.18277493 -125.38797 0 701364 -125.38797 -125.38797 0.0019687916 -0.021655379 0.016947067 0.010614687 -125.38797 0 Loop time of 1.11536 on 1 procs for 357 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 = -125.387390105 -125.387970427 -125.387970427 Force two-norm initial, final = 0.332423 7.67213e-05 Force max component initial, final = 0.317231 5.35e-05 Final line search alpha, max atom move = 1 5.35e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83125 | 0.83125 | 0.83125 | 0.0 | 74.53 Neigh | 0.15072 | 0.15072 | 0.15072 | 0.0 | 13.51 Comm | 0.037776 | 0.037776 | 0.037776 | 0.0 | 3.39 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.03 Other | | 0.09517 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48713 ave 48713 max 48713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48713 Ave neighs/atom = 419.94 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 : 701364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701364 -125.41788 -125.41788 -62.716718 26.400056 -27.567086 -186.98313 -125.41788 0 701400 -125.41908 -125.41908 -5.5109615 -4.2715841 -9.0353355 -3.225965 -125.41908 0 701500 -125.41915 -125.41915 -1.462146 2.6441674 -1.296315 -5.7342904 -125.41915 0 701600 -125.41915 -125.41915 -0.14267924 -0.15409368 -0.31577761 0.041833564 -125.41915 0 701700 -125.41915 -125.41915 -0.0013629475 -0.079503222 -0.041209609 0.11662399 -125.41915 0 701800 -125.41915 -125.41915 -0.016972519 -0.012683995 -0.013259501 -0.024974061 -125.41915 0 701900 -125.41915 -125.41915 0.017926751 0.040008403 0.016135656 -0.0023638042 -125.41915 0 702000 -125.41915 -125.41915 -0.0084831936 -0.025307288 -0.017437581 0.017295288 -125.41915 0 702100 -125.41915 -125.41915 0.051793222 0.083621538 0.04211173 0.029646397 -125.41915 0 702190 -125.41915 -125.41915 0.00075583758 0.00080570917 0.0012257363 0.00023606732 -125.41915 0 Loop time of 2.52793 on 1 procs for 826 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.417882859 -125.419147732 -125.419147732 Force two-norm initial, final = 0.48214 4.60119e-06 Force max component initial, final = 0.461956 3.02772e-06 Final line search alpha, max atom move = 1 3.02772e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1146 | 2.1146 | 2.1146 | 0.0 | 83.65 Neigh | 0.10858 | 0.10858 | 0.10858 | 0.0 | 4.30 Comm | 0.077767 | 0.077767 | 0.077767 | 0.0 | 3.08 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.04 Other | | 0.2258 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 89 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 : 702190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702190 -125.45799 -125.45799 -79.855846 36.375029 -35.39792 -240.54465 -125.45799 0 702200 -125.45955 -125.45955 -183.69506 -143.70833 -141.38633 -265.99053 -125.45955 0 702300 -125.46011 -125.46011 -0.82200803 -1.5494426 -1.9121998 0.99561826 -125.46011 0 702400 -125.46013 -125.46013 -0.023443773 2.7247793 -1.0113284 -1.7837822 -125.46013 0 702500 -125.46013 -125.46013 -0.11308205 -0.30139523 -0.43391378 0.39606286 -125.46013 0 702600 -125.46013 -125.46013 0.0098838625 0.0073859346 0.041770346 -0.019504693 -125.46013 0 702700 -125.46013 -125.46013 0.008294444 0.0095436869 0.02230722 -0.0069675752 -125.46013 0 702800 -125.46013 -125.46013 0.010136973 0.011786168 0.01102332 0.007601429 -125.46013 0 702900 -125.46013 -125.46013 0.0055220273 0.0026958978 0.0082703712 0.0055998128 -125.46013 0 703000 -125.46013 -125.46013 5.9650979e-08 -2.2315195e-06 2.7507111e-06 -3.4023862e-07 -125.46013 0 703073 -125.46013 -125.46013 1.2941197e-08 2.7994926e-08 -3.7983465e-09 1.4627012e-08 -125.46013 0 Loop time of 2.73778 on 1 procs for 883 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 = -125.457994799 -125.460130614 -125.460130614 Force two-norm initial, final = 0.621073 8.27312e-11 Force max component initial, final = 0.594164 6.91285e-11 Final line search alpha, max atom move = 1 6.91285e-11 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0852 | 2.0852 | 2.0852 | 0.0 | 76.16 Neigh | 0.25185 | 0.25185 | 0.25185 | 0.0 | 9.20 Comm | 0.065627 | 0.065627 | 0.065627 | 0.0 | 2.40 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.3339 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48737 ave 48737 max 48737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48737 Ave neighs/atom = 420.147 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703073 -125.50682 -125.50682 -97.603066 42.172762 -47.065719 -287.91624 -125.50682 0 703100 -125.50957 -125.50957 -10.779387 -4.4626979 -5.9343291 -21.941133 -125.50957 0 703200 -125.50991 -125.50991 -1.3716476 -0.43373172 -4.0849622 0.40375104 -125.50991 0 703300 -125.50992 -125.50992 1.1697918 0.68947956 2.4447787 0.37511717 -125.50992 0 703400 -125.50992 -125.50992 0.86995516 0.70324163 0.91723999 0.98938386 -125.50992 0 703500 -125.50992 -125.50992 0.0564989 0.070679079 0.050420028 0.048397591 -125.50992 0 703600 -125.50992 -125.50992 0.00080040574 0.0039164998 -0.04932846 0.047813178 -125.50992 0 703700 -125.50992 -125.50992 -0.0088743821 -0.0037232677 0.054861073 -0.077760952 -125.50992 0 703800 -125.50992 -125.50992 -0.00024708764 0.0061297552 0.0026686497 -0.0095396678 -125.50992 0 703900 -125.50992 -125.50992 -0.00055308383 -0.00048834158 0.00076451427 -0.0019354242 -125.50992 0 703956 -125.50992 -125.50992 -7.8830767e-06 5.7848634e-05 -4.5431714e-05 -3.6066151e-05 -125.50992 0 Loop time of 2.72964 on 1 procs for 883 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.506821415 -125.509924114 -125.509924114 Force two-norm initial, final = 0.744494 3.12074e-07 Force max component initial, final = 0.710994 1.428e-07 Final line search alpha, max atom move = 1 1.428e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1989 | 2.1989 | 2.1989 | 0.0 | 80.56 Neigh | 0.26282 | 0.26282 | 0.26282 | 0.0 | 9.63 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 4.00 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.1575 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703956 -125.56251 -125.56251 -108.83416 49.96509 -55.413426 -321.05415 -125.56251 0 704000 -125.56616 -125.56616 -5.7045382 -28.455001 -11.359041 22.700427 -125.56616 0 704100 -125.56645 -125.56645 -1.5579587 -0.73139054 -1.5854019 -2.3570837 -125.56645 0 704200 -125.56646 -125.56646 -0.82278088 0.21643658 -1.8008511 -0.88392817 -125.56646 0 704300 -125.56646 -125.56646 -0.22781529 -0.70241768 0.10068698 -0.081715168 -125.56646 0 704400 -125.56646 -125.56646 0.010191654 0.0059238935 0.013407787 0.011243281 -125.56646 0 704500 -125.56646 -125.56646 0.00013782035 0.00054552611 -0.0013807869 0.0012487219 -125.56646 0 704600 -125.56646 -125.56646 1.9719539e-05 0.00025446495 -2.5982061e-05 -0.00016932427 -125.56646 0 704662 -125.56646 -125.56646 -1.2840298e-09 -3.6583496e-08 -7.4760714e-08 1.0749212e-07 -125.56646 0 Loop time of 2.15455 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.562510317 -125.566458199 -125.566458199 Force two-norm initial, final = 0.832347 2.80101e-09 Force max component initial, final = 0.792582 8.27582e-10 Final line search alpha, max atom move = 0.5 4.13791e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6054 | 1.6054 | 1.6054 | 0.0 | 74.51 Neigh | 0.26418 | 0.26418 | 0.26418 | 0.0 | 12.26 Comm | 0.054297 | 0.054297 | 0.054297 | 0.0 | 2.52 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.2297 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48769 ave 48769 max 48769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48769 Ave neighs/atom = 420.422 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704662 -125.62164 -125.62164 -112.38843 55.934923 -62.490818 -330.60939 -125.62164 0 704700 -125.62559 -125.62559 -4.3382896 -2.9349436 -2.3389741 -7.7409512 -125.62559 0 704800 -125.62589 -125.62589 -2.4738782 -9.0544575 -6.5766507 8.2094737 -125.62589 0 704900 -125.6259 -125.6259 0.117278 0.07119334 0.23682568 0.043814971 -125.6259 0 705000 -125.6259 -125.6259 0.15577662 0.18340277 0.14902665 0.13490044 -125.6259 0 705100 -125.6259 -125.6259 -0.038053875 -0.064603096 0.0088118048 -0.058370333 -125.6259 0 705200 -125.6259 -125.6259 -0.0078790358 0.018839874 -0.0092670734 -0.033209908 -125.6259 0 705300 -125.6259 -125.6259 -0.0079342056 0.027876977 -0.035482086 -0.016197508 -125.6259 0 705400 -125.6259 -125.6259 -0.00050822544 -0.0042737669 0.0026713446 7.7746003e-05 -125.6259 0 705500 -125.6259 -125.6259 -0.00020357946 0.00030339022 -0.00039636898 -0.00051775962 -125.6259 0 705600 -125.6259 -125.6259 0.00025033654 0.00031699231 0.00014121866 0.00029279865 -125.6259 0 705700 -125.6259 -125.6259 -4.7299799e-08 -6.4171972e-07 -2.8409231e-07 7.8391263e-07 -125.6259 0 705800 -125.6259 -125.6259 -3.859742e-09 4.093298e-08 -3.1917015e-08 -2.0595191e-08 -125.6259 0 705879 -125.6259 -125.6259 -3.6523632e-09 -4.1210423e-09 -3.7099837e-09 -3.1260637e-09 -125.6259 0 Loop time of 3.57861 on 1 procs for 1217 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.621642089 -125.625896372 -125.625896372 Force two-norm initial, final = 0.861309 1.60276e-11 Force max component initial, final = 0.815891 1.01652e-11 Final line search alpha, max atom move = 1 1.01652e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9173 | 2.9173 | 2.9173 | 0.0 | 81.52 Neigh | 0.1672 | 0.1672 | 0.1672 | 0.0 | 4.67 Comm | 0.16846 | 0.16846 | 0.16846 | 0.0 | 4.71 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.04 Other | | 0.3241 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 Neighbor list builds = 112 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 : 705879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705879 -125.67778 -125.67778 -104.40117 60.435489 -66.837333 -306.80167 -125.67778 0 705900 -125.68103 -125.68103 -0.5497763 -5.2403367 -3.5215836 7.1125915 -125.68103 0 706000 -125.6815 -125.6815 2.1779884 5.1813311 0.5900044 0.76262968 -125.6815 0 706100 -125.68151 -125.68151 0.70683882 -0.20993813 0.92139276 1.4090618 -125.68151 0 706200 -125.68151 -125.68151 -0.74108346 -0.68952787 -1.6323173 0.098594822 -125.68151 0 706300 -125.68151 -125.68151 0.018901658 -0.013368543 -0.068215845 0.13828936 -125.68151 0 706400 -125.68151 -125.68151 -0.031221593 0.016677099 0.094016388 -0.20435827 -125.68151 0 706500 -125.68151 -125.68151 0.025018556 0.0093197406 -0.013891339 0.079627267 -125.68151 0 706600 -125.68151 -125.68151 -0.0016343317 -0.0012041231 9.555321e-05 -0.0037944253 -125.68151 0 706700 -125.68151 -125.68151 -7.4578132e-05 -0.00013852969 -2.2968286e-05 -6.2236421e-05 -125.68151 0 706800 -125.68151 -125.68151 -4.8596389e-05 -2.541308e-05 -0.00014798082 2.7604735e-05 -125.68151 0 706900 -125.68151 -125.68151 -2.2024933e-06 -3.2302085e-06 -9.0224998e-07 -2.4750214e-06 -125.68151 0 707000 -125.68151 -125.68151 -7.0880249e-10 -1.5810142e-09 1.779432e-09 -2.3248253e-09 -125.68151 0 707100 -125.68151 -125.68151 -1.4870428e-10 -5.1701947e-10 -1.1408302e-09 1.2117369e-09 -125.68151 0 707194 -125.68151 -125.68151 1.2531922e-09 3.4810038e-10 2.5724249e-09 8.3905126e-10 -125.68151 0 Loop time of 3.85678 on 1 procs for 1315 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.677781817 -125.681514942 -125.681514942 Force two-norm initial, final = 0.807205 6.80387e-12 Force max component initial, final = 0.756878 6.34481e-12 Final line search alpha, max atom move = 1 6.34481e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1296 | 3.1296 | 3.1296 | 0.0 | 81.14 Neigh | 0.21445 | 0.21445 | 0.21445 | 0.0 | 5.56 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 3.84 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.04 Other | | 0.3631 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48807 ave 48807 max 48807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48807 Ave neighs/atom = 420.75 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707194 -125.72159 -125.72159 -79.880274 61.937574 -66.819697 -234.7587 -125.72159 0 707200 -125.72301 -125.72301 -45.195557 -29.547665 -61.192284 -44.846723 -125.72301 0 707300 -125.72374 -125.72374 -6.653676 -7.9605894 3.9842955 -15.984734 -125.72374 0 707400 -125.72377 -125.72377 -0.099941413 -0.088692791 -0.19289722 -0.018234226 -125.72377 0 707500 -125.72377 -125.72377 -0.11586367 -0.13173506 -0.13783375 -0.078022189 -125.72377 0 707600 -125.72377 -125.72377 0.10172073 0.22286554 -0.031055538 0.11335218 -125.72377 0 707700 -125.72377 -125.72377 -0.0019625178 0.00080393899 -0.0040061598 -0.0026853326 -125.72377 0 707800 -125.72377 -125.72377 -0.0010203219 -0.001496134 -0.0018485444 0.00028371279 -125.72377 0 707900 -125.72377 -125.72377 0.00038378404 0.00039486147 0.00037196134 0.00038452931 -125.72377 0 708000 -125.72377 -125.72377 -4.5336504e-08 -4.6695972e-08 -4.6446622e-08 -4.2866916e-08 -125.72377 0 708025 -125.72377 -125.72377 5.1749282e-09 1.3013241e-08 9.1794575e-11 2.4197487e-09 -125.72377 0 Loop time of 2.39041 on 1 procs for 831 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 = -125.721591115 -125.723772815 -125.723772815 Force two-norm initial, final = 0.634954 5.17772e-11 Force max component initial, final = 0.578966 3.20804e-11 Final line search alpha, max atom move = 1 3.20804e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9208 | 1.9208 | 1.9208 | 0.0 | 80.35 Neigh | 0.17902 | 0.17902 | 0.17902 | 0.0 | 7.49 Comm | 0.082754 | 0.082754 | 0.082754 | 0.0 | 3.46 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.04 Other | | 0.2067 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 708025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708025 -125.74125 -125.74125 -33.725942 61.767171 -59.480503 -103.46449 -125.74125 0 708100 -125.74167 -125.74167 -7.6094023 -5.9074366 -13.51928 -3.4014905 -125.74167 0 708200 -125.74168 -125.74168 -0.063941437 -0.095289563 -0.11435567 0.017820925 -125.74168 0 708300 -125.74168 -125.74168 0.15961573 0.18708042 0.070660698 0.22110608 -125.74168 0 708400 -125.74168 -125.74168 0.20541289 0.1298823 0.24199707 0.24435931 -125.74168 0 708500 -125.74168 -125.74168 0.004915276 0.010224091 0.012049251 -0.0075275137 -125.74168 0 708600 -125.74168 -125.74168 1.0718299e-06 1.3327807e-05 -7.9972916e-06 -2.1150255e-06 -125.74168 0 708700 -125.74168 -125.74168 3.7763694e-08 3.5806504e-08 3.114675e-08 4.6337828e-08 -125.74168 0 708800 -125.74168 -125.74168 -6.792746e-09 -9.8687809e-09 7.252172e-10 -1.1234674e-08 -125.74168 0 708817 -125.74168 -125.74168 -2.62678e-09 -1.4195414e-09 -4.3590666e-09 -2.101732e-09 -125.74168 0 Loop time of 2.27049 on 1 procs for 792 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.741247168 -125.741679848 -125.741679848 Force two-norm initial, final = 0.336502 1.27066e-11 Force max component initial, final = 0.255108 1.07482e-11 Final line search alpha, max atom move = 1 1.07482e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7952 | 1.7952 | 1.7952 | 0.0 | 79.07 Neigh | 0.19465 | 0.19465 | 0.19465 | 0.0 | 8.57 Comm | 0.058001 | 0.058001 | 0.058001 | 0.0 | 2.55 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.2216 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 708817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708817 -125.7273 -125.7273 28.801478 54.921804 -46.668508 78.151139 -125.7273 0 708900 -125.72753 -125.72753 -0.35994778 -1.1762523 0.92433619 -0.82792726 -125.72753 0 709000 -125.72753 -125.72753 0.0091867176 0.77537043 -0.47401934 -0.27379093 -125.72753 0 709100 -125.72753 -125.72753 -0.18425388 -0.34215905 0.07599034 -0.28659292 -125.72753 0 709200 -125.72753 -125.72753 0.0017146967 0.0084300601 -0.0031756051 -0.00011036486 -125.72753 0 709300 -125.72753 -125.72753 0.018353115 -0.023204156 0.081336823 -0.0030733226 -125.72753 0 709400 -125.72753 -125.72753 5.8217451e-06 0.00013484655 -0.0010294353 0.00091205403 -125.72753 0 709500 -125.72753 -125.72753 0.00070680256 -0.0010806339 0.0013442643 0.0018567773 -125.72753 0 709550 -125.72753 -125.72753 9.4445678e-06 9.3474342e-06 1.110776e-05 7.8785087e-06 -125.72753 0 Loop time of 2.1131 on 1 procs for 733 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 = -125.727299506 -125.727532126 -125.727532126 Force two-norm initial, final = 0.265863 1.09921e-06 Force max component initial, final = 0.192676 2.30811e-07 Final line search alpha, max atom move = 1 2.30811e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7199 | 1.7199 | 1.7199 | 0.0 | 81.39 Neigh | 0.11251 | 0.11251 | 0.11251 | 0.0 | 5.32 Comm | 0.052653 | 0.052653 | 0.052653 | 0.0 | 2.49 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.04 Other | | 0.2271 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 709550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709550 -125.67899 -125.67899 98.176896 43.739309 -26.806639 277.59802 -125.67899 0 709600 -125.68152 -125.68152 2.118852 1.0300905 -0.58892342 5.915389 -125.68152 0 709700 -125.68163 -125.68163 -0.085539045 -0.4184294 -0.77653296 0.93834522 -125.68163 0 709800 -125.68163 -125.68163 0.032490802 -0.030358044 0.041401608 0.086428841 -125.68163 0 709900 -125.68163 -125.68163 0.024382614 0.20349384 -0.17320707 0.042861077 -125.68163 0 710000 -125.68163 -125.68163 0.0002145104 0.00035766904 0.00046332977 -0.00017746762 -125.68163 0 710100 -125.68163 -125.68163 7.6888897e-05 -4.9815786e-05 -0.00049816291 0.00077864539 -125.68163 0 710200 -125.68163 -125.68163 3.0364407e-06 2.3029442e-06 1.5447672e-06 5.2616109e-06 -125.68163 0 710300 -125.68163 -125.68163 -1.4980951e-06 -1.6262567e-06 -1.8371732e-06 -1.0308555e-06 -125.68163 0 710400 -125.68163 -125.68163 -2.8832885e-10 -9.1023042e-10 -7.7425261e-10 8.1949648e-10 -125.68163 0 710434 -125.68163 -125.68163 -3.1221255e-09 -3.0776086e-09 -2.5590701e-09 -3.7296979e-09 -125.68163 0 Loop time of 2.5653 on 1 procs for 884 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.678985847 -125.68162961 -125.68162961 Force two-norm initial, final = 0.713437 1.44527e-11 Force max component initial, final = 0.684449 9.19545e-12 Final line search alpha, max atom move = 1 9.19545e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0811 | 2.0811 | 2.0811 | 0.0 | 81.13 Neigh | 0.14291 | 0.14291 | 0.14291 | 0.0 | 5.57 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 4.42 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.2266 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 710434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710434 -125.60581 -125.60581 151.93327 25.241212 -9.0527374 439.61135 -125.60581 0 710500 -125.61187 -125.61187 -21.229411 -44.516002 -26.019061 6.8468285 -125.61187 0 710600 -125.61215 -125.61215 -0.5068184 -0.20380882 -0.67406532 -0.64258105 -125.61215 0 710700 -125.61215 -125.61215 -0.10266689 -0.48566356 0.31351282 -0.13584992 -125.61215 0 710800 -125.61215 -125.61215 0.078746366 0.29335854 0.25877046 -0.31588991 -125.61215 0 710900 -125.61215 -125.61215 -0.082208871 -0.0090092279 0.12387959 -0.36149698 -125.61215 0 711000 -125.61215 -125.61215 0.22525749 0.38885991 -0.018618645 0.3055312 -125.61215 0 711100 -125.61215 -125.61215 -0.081887396 -0.0094614326 -0.19219099 -0.04400976 -125.61215 0 711200 -125.61215 -125.61215 -0.0014004482 0.00011978005 -0.00082436592 -0.0034967588 -125.61215 0 711300 -125.61215 -125.61215 -0.00026169944 -0.00015463765 -0.00035938508 -0.0002710756 -125.61215 0 711400 -125.61215 -125.61215 2.3819967e-05 1.2908011e-05 3.2466007e-05 2.6085882e-05 -125.61215 0 711500 -125.61215 -125.61215 1.356579e-07 1.6231123e-07 1.5822492e-07 8.643755e-08 -125.61215 0 711600 -125.61215 -125.61215 1.6630995e-08 2.5483808e-08 -2.3934646e-08 4.8343823e-08 -125.61215 0 711683 -125.61215 -125.61215 -6.4036969e-10 5.6038961e-12 -7.3834293e-10 -1.1883701e-09 -125.61215 0 Loop time of 3.64743 on 1 procs for 1249 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.605809387 -125.612150957 -125.612150957 Force two-norm initial, final = 1.11404 9.51031e-12 Force max component initial, final = 1.08418 2.93055e-12 Final line search alpha, max atom move = 1 2.93055e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8612 | 2.8612 | 2.8612 | 0.0 | 78.44 Neigh | 0.27738 | 0.27738 | 0.27738 | 0.0 | 7.60 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 3.98 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.04 Other | | 0.3621 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711683 -125.52145 -125.52145 181.73655 2.7641789 5.6414264 536.80404 -125.52145 0 711700 -125.5292 -125.5292 -4.2721167 -8.4370859 6.548141 -10.927405 -125.5292 0 711800 -125.5305 -125.5305 -5.2108784 -2.8054077 -8.0150216 -4.8122061 -125.5305 0 711900 -125.53052 -125.53052 0.2039913 -0.37348556 0.68541785 0.30004159 -125.53052 0 712000 -125.53052 -125.53052 0.44627371 0.41039879 0.41798004 0.51044231 -125.53052 0 712100 -125.53052 -125.53052 -0.040881474 0.02333879 -0.020448958 -0.12553426 -125.53052 0 712200 -125.53052 -125.53052 -0.032852121 0.0093414112 0.0051673692 -0.11306514 -125.53052 0 712300 -125.53052 -125.53052 -0.00016923039 -0.0008961826 0.00048434924 -9.5857801e-05 -125.53052 0 712400 -125.53052 -125.53052 -2.3924373e-06 -4.9961312e-06 -8.6921421e-08 -2.0942592e-06 -125.53052 0 712500 -125.53052 -125.53052 -7.5935686e-08 -8.2271287e-08 1.9546614e-08 -1.6508239e-07 -125.53052 0 712600 -125.53052 -125.53052 -4.475686e-09 9.7945706e-10 -7.9228626e-09 -6.4836525e-09 -125.53052 0 Loop time of 2.76919 on 1 procs for 917 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.521450026 -125.530523613 -125.530523613 Force two-norm initial, final = 1.35797 3.06293e-11 Force max component initial, final = 1.3244 1.95556e-11 Final line search alpha, max atom move = 1 1.95556e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0014 | 2.0014 | 2.0014 | 0.0 | 72.27 Neigh | 0.26839 | 0.26839 | 0.26839 | 0.0 | 9.69 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 4.29 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.04 Other | | 0.3793 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712600 -125.43658 -125.43658 192.6789 -9.4650528 13.266747 574.23502 -125.43658 0 712700 -125.44646 -125.44646 3.2019025 2.7590735 2.5953576 4.2512763 -125.44646 0 712800 -125.44658 -125.44658 1.0499022 0.42433063 1.8995565 0.82581943 -125.44658 0 712900 -125.44658 -125.44658 1.2583285 3.7948688 -0.0070559536 -0.012827516 -125.44658 0 713000 -125.44658 -125.44658 -0.054442508 0.002992158 -0.089929507 -0.076390177 -125.44658 0 713100 -125.44658 -125.44658 -0.020993436 -0.040576758 -0.018878838 -0.0035247134 -125.44658 0 713200 -125.44658 -125.44658 -0.00030776379 -0.00030300042 3.5999293e-05 -0.00065629025 -125.44658 0 713300 -125.44658 -125.44658 -4.41718e-07 -3.5565714e-07 -1.2308404e-06 2.6134354e-07 -125.44658 0 713400 -125.44658 -125.44658 6.6046961e-08 1.0694933e-07 4.2330428e-08 4.8861123e-08 -125.44658 0 713466 -125.44658 -125.44658 1.8991971e-08 3.0977489e-08 1.5602449e-08 1.0395975e-08 -125.44658 0 Loop time of 2.70036 on 1 procs for 866 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 = -125.436583281 -125.446583663 -125.446583663 Force two-norm initial, final = 1.45246 8.99606e-11 Force max component initial, final = 1.41742 7.65125e-11 Final line search alpha, max atom move = 1 7.65125e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0452 | 2.0452 | 2.0452 | 0.0 | 75.74 Neigh | 0.2775 | 0.2775 | 0.2775 | 0.0 | 10.28 Comm | 0.14912 | 0.14912 | 0.14912 | 0.0 | 5.52 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.04 Other | | 0.2274 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713466 -125.35742 -125.35742 183.78624 -22.748779 16.531623 557.57589 -125.35742 0 713500 -125.3659 -125.3659 34.080864 37.438991 14.720804 50.082796 -125.3659 0 713600 -125.3667 -125.3667 -2.5566429 13.887464 -11.745896 -9.8114966 -125.3667 0 713700 -125.36673 -125.36673 -0.15127225 0.83911634 -1.4043283 0.11139517 -125.36673 0 713800 -125.36673 -125.36673 -0.10499869 -0.082594886 -0.064248098 -0.16815309 -125.36673 0 713900 -125.36673 -125.36673 -0.017241002 -0.015614419 -0.023753976 -0.012354612 -125.36673 0 714000 -125.36673 -125.36673 -6.873655e-05 -6.3857894e-05 -9.1505291e-05 -5.0846465e-05 -125.36673 0 714090 -125.36673 -125.36673 -2.1646657e-08 7.4299786e-07 4.67935e-07 -1.2758728e-06 -125.36673 0 Loop time of 1.92393 on 1 procs for 624 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.357416271 -125.366730955 -125.366730955 Force two-norm initial, final = 1.41144 3.8633e-09 Force max component initial, final = 1.37701 3.15082e-09 Final line search alpha, max atom move = 1 3.15082e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 70.72 Neigh | 0.24614 | 0.24614 | 0.24614 | 0.0 | 12.79 Comm | 0.084908 | 0.084908 | 0.084908 | 0.0 | 4.41 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.2314 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714090 -125.34027 -125.34027 55.462035 13.017077 -16.230512 169.59954 -125.34027 0 714100 -125.34098 -125.34098 -52.265924 -129.82443 -26.377054 -0.59628932 -125.34098 0 714200 -125.34119 -125.34119 -1.1147453 -1.6247487 -1.4973264 -0.22216069 -125.34119 0 714300 -125.3412 -125.3412 0.30046171 -0.029839085 -0.32076413 1.2519884 -125.3412 0 714400 -125.3412 -125.3412 0.20070168 0.15713842 0.5832434 -0.13827678 -125.3412 0 714500 -125.3412 -125.3412 -0.1001234 -0.05659114 -0.071641303 -0.17213776 -125.3412 0 714600 -125.3412 -125.3412 -0.065004259 -0.048772087 -0.13036012 -0.015880569 -125.3412 0 714700 -125.3412 -125.3412 -0.067992301 -0.082606102 -0.013920717 -0.10745008 -125.3412 0 714800 -125.3412 -125.3412 -0.024110326 -0.029784884 -0.039938998 -0.0026070953 -125.3412 0 714900 -125.3412 -125.3412 -0.016170094 0.023382661 -0.035871968 -0.036020976 -125.3412 0 715000 -125.3412 -125.3412 2.2824195e-05 -9.8420148e-06 1.3823754e-06 7.6932225e-05 -125.3412 0 715100 -125.3412 -125.3412 -1.9568407e-05 -9.0379139e-06 0.00010660446 -0.00015627177 -125.3412 0 715155 -125.3412 -125.3412 1.6482031e-07 -1.8033884e-06 7.3063681e-06 -5.0085187e-06 -125.3412 0 Loop time of 3.06236 on 1 procs for 1065 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.340268579 -125.341201586 -125.341201586 Force two-norm initial, final = 0.431836 2.40788e-08 Force max component initial, final = 0.419065 1.80568e-08 Final line search alpha, max atom move = 1 1.80568e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4307 | 2.4307 | 2.4307 | 0.0 | 79.37 Neigh | 0.21468 | 0.21468 | 0.21468 | 0.0 | 7.01 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 4.87 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.04 Other | | 0.2665 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 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 : 715155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715155 -125.26088 -125.26088 172.90474 -24.08168 13.383742 529.41215 -125.26088 0 715200 -125.26855 -125.26855 18.059163 34.371632 35.128395 -15.322537 -125.26855 0 715300 -125.26894 -125.26894 4.9660012 2.5289572 8.7717095 3.5973369 -125.26894 0 715400 -125.26895 -125.26895 0.31344158 -1.1340658 1.3135062 0.76088436 -125.26895 0 715500 -125.26895 -125.26895 0.024659735 0.45720211 0.21498141 -0.59820432 -125.26895 0 715600 -125.26895 -125.26895 0.10643575 -0.16193044 -0.069442099 0.55067979 -125.26895 0 715700 -125.26895 -125.26895 0.0017874362 0.030591098 -0.0052911884 -0.019937601 -125.26895 0 715800 -125.26895 -125.26895 0.039707536 0.039730165 -0.10244765 0.18184009 -125.26895 0 715900 -125.26895 -125.26895 0.00063378446 0.00043366607 0.0040150955 -0.0025474082 -125.26895 0 716000 -125.26895 -125.26895 2.7668242e-05 0.00090886026 -4.1618705e-05 -0.00078423683 -125.26895 0 716100 -125.26895 -125.26895 1.2944651e-06 8.7102859e-06 6.117183e-06 -1.0944073e-05 -125.26895 0 716200 -125.26895 -125.26895 -3.2291149e-09 -1.1309337e-08 -1.1870344e-08 1.3492336e-08 -125.26895 0 716300 -125.26895 -125.26895 4.3227448e-10 4.2802876e-10 5.0250684e-10 3.6628785e-10 -125.26895 0 716339 -125.26895 -125.26895 -1.8309557e-09 -3.4746009e-09 5.5240939e-10 -2.5706756e-09 -125.26895 0 Loop time of 3.53157 on 1 procs for 1184 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.260878277 -125.268954539 -125.268954539 Force two-norm initial, final = 1.33903 1.21276e-11 Force max component initial, final = 1.30835 8.59185e-12 Final line search alpha, max atom move = 1 8.59185e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7359 | 2.7359 | 2.7359 | 0.0 | 77.47 Neigh | 0.24666 | 0.24666 | 0.24666 | 0.0 | 6.98 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 3.56 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.03 Other | | 0.4216 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716339 -125.20071 -125.20071 145.43199 -29.308827 12.946494 452.6583 -125.20071 0 716400 -125.20649 -125.20649 -26.913512 -17.640397 -96.536131 33.435992 -125.20649 0 716500 -125.20679 -125.20679 -1.0574847 -0.94386307 -1.6699156 -0.55867542 -125.20679 0 716600 -125.2068 -125.2068 0.01892324 0.70726378 -0.044815031 -0.60567903 -125.2068 0 716700 -125.2068 -125.2068 -0.018321452 0.013758309 0.034188708 -0.10291137 -125.2068 0 716800 -125.2068 -125.2068 0.060535174 0.12753673 0.048836281 0.0052325102 -125.2068 0 716900 -125.2068 -125.2068 0.0412579 0.081520864 0.0048519545 0.037400881 -125.2068 0 717000 -125.2068 -125.2068 0.010424408 0.0013815156 0.041736152 -0.011844443 -125.2068 0 717100 -125.2068 -125.2068 0.0184815 -0.028678194 0.057631396 0.026491297 -125.2068 0 717200 -125.2068 -125.2068 0.0018877791 0.0037785853 -0.00082760611 0.0027123581 -125.2068 0 717300 -125.2068 -125.2068 7.5172926e-05 8.7583582e-05 1.1435387e-05 0.00012649981 -125.2068 0 717400 -125.2068 -125.2068 0.00099903643 0.0019544172 8.3626798e-05 0.00095906533 -125.2068 0 717500 -125.2068 -125.2068 -1.1857336e-08 4.2788339e-08 5.8778186e-08 -1.3713853e-07 -125.2068 0 717539 -125.2068 -125.2068 6.9112328e-09 2.4962245e-08 -3.2895723e-08 2.8667176e-08 -125.2068 0 Loop time of 3.52334 on 1 procs for 1200 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 = -125.200705263 -125.20679753 -125.20679753 Force two-norm initial, final = 1.14698 1.24948e-10 Force max component initial, final = 1.11923 8.13687e-11 Final line search alpha, max atom move = 1 8.13687e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8233 | 2.8233 | 2.8233 | 0.0 | 80.13 Neigh | 0.21162 | 0.21162 | 0.21162 | 0.0 | 6.01 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 3.49 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.014054 | 0.014054 | 0.014054 | 0.0 | 0.40 Other | | 0.351 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 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 : 717539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717539 -125.15057 -125.15057 120.0684 -29.819302 9.6709277 380.35358 -125.15057 0 717600 -125.15477 -125.15477 -2.4319643 -13.264329 3.5872788 2.381157 -125.15477 0 717700 -125.15491 -125.15491 0.23532274 -2.0926242 1.3258372 1.4727552 -125.15491 0 717800 -125.15491 -125.15491 0.48723545 0.51285464 0.014298793 0.93455291 -125.15491 0 717900 -125.15492 -125.15492 0.015004251 0.025609616 0.015970108 0.0034330296 -125.15492 0 717978 -125.15492 -125.15492 -7.3619366e-05 -7.5989626e-05 -9.1343054e-05 -5.3525419e-05 -125.15492 0 Loop time of 1.41211 on 1 procs for 439 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 = -125.15057486 -125.154915027 -125.154915027 Force two-norm initial, final = 0.964596 6.05721e-07 Force max component initial, final = 0.940864 2.26028e-07 Final line search alpha, max atom move = 1 2.26028e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 71.54 Neigh | 0.16585 | 0.16585 | 0.16585 | 0.0 | 11.74 Comm | 0.060304 | 0.060304 | 0.060304 | 0.0 | 4.27 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.04 Other | | 0.1752 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 717978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717978 -125.1103 -125.1103 95.740141 -27.519226 8.6639208 306.07573 -125.1103 0 718000 -125.11286 -125.11286 0.79564878 14.971523 -7.8190508 -4.7655258 -125.11286 0 718100 -125.11315 -125.11315 0.72981386 -8.8415787 2.9344305 8.0965899 -125.11315 0 718200 -125.11316 -125.11316 -0.57757177 -0.22459904 -0.7982242 -0.70989207 -125.11316 0 718300 -125.11316 -125.11316 -0.16274074 -0.60692172 0.21269334 -0.093993844 -125.11316 0 718400 -125.11316 -125.11316 -0.23468941 -0.21861598 -0.18634149 -0.29911075 -125.11316 0 718500 -125.11316 -125.11316 0.0038452522 0.0039472501 0.0041175416 0.0034709649 -125.11316 0 718600 -125.11316 -125.11316 -0.00052297088 -0.0012215564 -0.00083828856 0.00049093231 -125.11316 0 718700 -125.11316 -125.11316 3.6880136e-06 7.3922738e-06 8.079921e-06 -4.4081539e-06 -125.11316 0 718800 -125.11316 -125.11316 -2.5208434e-08 1.2725929e-07 -1.8283883e-07 -2.0045763e-08 -125.11316 0 718858 -125.11316 -125.11316 -5.2416394e-10 -6.9480702e-10 -8.7157674e-10 -6.108058e-12 -125.11316 0 Loop time of 2.5628 on 1 procs for 880 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 = -125.110300271 -125.11315905 -125.11315905 Force two-norm initial, final = 0.77712 5.7473e-12 Force max component initial, final = 0.757412 2.15739e-12 Final line search alpha, max atom move = 1 2.15739e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9317 | 1.9317 | 1.9317 | 0.0 | 75.38 Neigh | 0.25676 | 0.25676 | 0.25676 | 0.0 | 10.02 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 4.52 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.04 Other | | 0.2573 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 115 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 : 718858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718858 -125.0795 -125.0795 73.837422 -21.56165 7.6870392 235.38688 -125.0795 0 718900 -125.08112 -125.08112 -1.8237296 -3.6288555 1.9118447 -3.7541781 -125.08112 0 719000 -125.08119 -125.08119 0.049288102 0.38208294 -0.17886849 -0.055350142 -125.08119 0 719100 -125.0812 -125.0812 0.15399272 -0.013345446 0.24180367 0.23351995 -125.0812 0 719200 -125.0812 -125.0812 0.043586508 0.10812286 -0.04385149 0.066488154 -125.0812 0 719300 -125.0812 -125.0812 -0.032219814 -0.030661645 -0.055583412 -0.010414384 -125.0812 0 719400 -125.0812 -125.0812 -0.0049584258 -0.0020545706 -0.0060205576 -0.0068001492 -125.0812 0 719500 -125.0812 -125.0812 -0.00015973143 -0.00018801569 -0.00012373677 -0.00016744183 -125.0812 0 719600 -125.0812 -125.0812 -1.8677945e-06 -1.9124211e-06 -1.9364595e-06 -1.7545028e-06 -125.0812 0 719680 -125.0812 -125.0812 7.9886181e-10 7.0242032e-10 7.7279499e-11 1.6168856e-09 -125.0812 0 Loop time of 2.61059 on 1 procs for 822 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.079498264 -125.081202243 -125.081202243 Force two-norm initial, final = 0.597718 5.71924e-12 Force max component initial, final = 0.582667 4.00238e-12 Final line search alpha, max atom move = 1 4.00238e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0227 | 2.0227 | 2.0227 | 0.0 | 77.48 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 4.93 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 4.42 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.028743 | 0.028743 | 0.028743 | 0.0 | 1.10 Other | | 0.315 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 719680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719680 -125.05786 -125.05786 51.18889 -16.717142 4.8743565 165.40946 -125.05786 0 719700 -125.0586 -125.0586 3.1940153 8.8442723 3.0169955 -2.279222 -125.0586 0 719800 -125.05871 -125.05871 -1.8813577 2.2395899 -2.0945605 -5.7891024 -125.05871 0 719900 -125.05871 -125.05871 -0.043073879 -0.19109207 0.15012558 -0.088255145 -125.05871 0 720000 -125.05871 -125.05871 -0.0075600061 -0.25566857 -0.043025914 0.27601446 -125.05871 0 720100 -125.05871 -125.05871 -0.0041951285 -0.078393865 -0.020278933 0.086087413 -125.05871 0 720200 -125.05871 -125.05871 -0.0028284731 -0.025003388 -0.0026839024 0.019201871 -125.05871 0 720300 -125.05871 -125.05871 0.0057368065 -0.024226179 0.019037442 0.022399157 -125.05871 0 720400 -125.05871 -125.05871 0.038685822 -0.035285425 0.0505908 0.10075209 -125.05871 0 720500 -125.05871 -125.05871 7.7497259e-06 0.00010572651 -7.8465776e-05 -4.0115601e-06 -125.05871 0 720600 -125.05871 -125.05871 1.642098e-08 7.4530819e-08 -3.3592675e-08 8.3247951e-09 -125.05871 0 720652 -125.05871 -125.05871 2.2576742e-07 3.5215527e-07 -1.1586066e-09 3.2630559e-07 -125.05871 0 Loop time of 3.02759 on 1 procs for 972 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.057862444 -125.058714483 -125.058714483 Force two-norm initial, final = 0.42032 1.20675e-09 Force max component initial, final = 0.409548 8.72089e-10 Final line search alpha, max atom move = 1 8.72089e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3471 | 2.3471 | 2.3471 | 0.0 | 77.52 Neigh | 0.14247 | 0.14247 | 0.14247 | 0.0 | 4.71 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 5.55 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0095055 | 0.0095055 | 0.0095055 | 0.0 | 0.31 Other | | 0.3603 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 720652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720652 -125.04507 -125.04507 29.884675 -10.040403 2.4023449 97.292082 -125.04507 0 720700 -125.04536 -125.04536 7.4884949 10.488783 8.7138489 3.2628529 -125.04536 0 720800 -125.04537 -125.04537 -0.16553547 -0.25100041 0.020947562 -0.26655355 -125.04537 0 720900 -125.04537 -125.04537 -0.001564698 -0.031568454 0.053975241 -0.027100881 -125.04537 0 721000 -125.04537 -125.04537 -0.013396084 -0.040214607 -0.0087725271 0.008798881 -125.04537 0 721100 -125.04537 -125.04537 6.687725e-05 5.7859065e-05 7.3712392e-05 6.9060292e-05 -125.04537 0 721200 -125.04537 -125.04537 2.3414776e-07 2.947066e-06 1.7815715e-06 -4.0261942e-06 -125.04537 0 721251 -125.04537 -125.04537 -8.382907e-10 2.6456897e-08 9.0309378e-09 -3.8002707e-08 -125.04537 0 Loop time of 1.83021 on 1 procs for 599 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.045074076 -125.045373494 -125.045373494 Force two-norm initial, final = 0.247248 2.53427e-10 Force max component initial, final = 0.240934 9.41098e-11 Final line search alpha, max atom move = 1 9.41098e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 84.10 Neigh | 0.057427 | 0.057427 | 0.057427 | 0.0 | 3.14 Comm | 0.048832 | 0.048832 | 0.048832 | 0.0 | 2.67 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.1839 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 721251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721251 -125.04106 -125.04106 10.925636 -0.6083429 1.4814444 31.903806 -125.04106 0 721300 -125.04109 -125.04109 -1.2472482 -1.1764094 -1.4658665 -1.0994686 -125.04109 0 721400 -125.04109 -125.04109 0.036959571 -0.053294999 0.23115995 -0.066986239 -125.04109 0 721500 -125.04109 -125.04109 0.039752686 0.0023024958 0.072839214 0.044116349 -125.04109 0 721600 -125.04109 -125.04109 0.0030590034 0.0054058662 0.0018700198 0.001901124 -125.04109 0 721700 -125.04109 -125.04109 7.8558243e-07 1.3677272e-06 6.2412513e-07 3.6489491e-07 -125.04109 0 721791 -125.04109 -125.04109 -1.2555953e-09 1.3116887e-08 -1.048787e-08 -6.3958035e-09 -125.04109 0 Loop time of 1.5355 on 1 procs for 540 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.041059762 -125.041092056 -125.041092056 Force two-norm initial, final = 0.0807036 1.09375e-10 Force max component initial, final = 0.0790146 3.24872e-11 Final line search alpha, max atom move = 1 3.24872e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.264 | 1.264 | 1.264 | 0.0 | 82.32 Neigh | 0.043706 | 0.043706 | 0.043706 | 0.0 | 2.85 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 6.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.04 Other | | 0.1253 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 721791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721791 -125.04573 -125.04573 -9.0366527 3.9628319 0.83986292 -31.912653 -125.04573 0 721800 -125.04576 -125.04576 5.9009056 0.27518456 9.4898725 7.9376598 -125.04576 0 721900 -125.04577 -125.04577 -0.079018581 0.0018341297 -0.1929748 -0.045915067 -125.04577 0 722000 -125.04577 -125.04577 0.015856938 0.11603954 -0.02621342 -0.042255305 -125.04577 0 722100 -125.04577 -125.04577 -0.098864764 -0.058644852 -0.083131164 -0.15481828 -125.04577 0 722200 -125.04577 -125.04577 -0.0017433693 -0.002264027 -0.0015016344 -0.0014644466 -125.04577 0 722300 -125.04577 -125.04577 -3.1531078e-05 -2.9889134e-05 -2.773464e-05 -3.6969461e-05 -125.04577 0 722400 -125.04577 -125.04577 7.9737159e-08 -3.0716251e-07 2.4073905e-06 -1.8610165e-06 -125.04577 0 722500 -125.04577 -125.04577 -1.8312215e-08 -1.4269496e-08 -2.7263181e-08 -1.3403969e-08 -125.04577 0 722578 -125.04577 -125.04577 -4.1121523e-10 -8.7217271e-10 -8.5685054e-11 -2.7578793e-10 -125.04577 0 Loop time of 2.18192 on 1 procs for 787 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.045733244 -125.045767581 -125.045767581 Force two-norm initial, final = 0.0813624 5.76913e-12 Force max component initial, final = 0.0790395 2.16007e-12 Final line search alpha, max atom move = 1 2.16007e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8356 | 1.8356 | 1.8356 | 0.0 | 84.13 Neigh | 0.030501 | 0.030501 | 0.030501 | 0.0 | 1.40 Comm | 0.053943 | 0.053943 | 0.053943 | 0.0 | 2.47 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.04 Other | | 0.2608 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 722578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722578 -125.05912 -125.05912 -28.519252 10.688871 -1.4169673 -94.829661 -125.05912 0 722600 -125.05938 -125.05938 3.5449101 -16.243187 -1.1894004 28.067318 -125.05938 0 722700 -125.05942 -125.05942 -0.042490373 -0.024984122 -0.051962171 -0.050524827 -125.05942 0 722800 -125.05942 -125.05942 0.098999013 0.30366956 0.16080968 -0.1674822 -125.05942 0 722900 -125.05942 -125.05942 0.0047028036 -0.047506114 0.050255186 0.011359338 -125.05942 0 723000 -125.05942 -125.05942 0.0071143754 0.01272259 0.034845325 -0.026224788 -125.05942 0 723100 -125.05942 -125.05942 -0.00031465667 -0.0095207641 0.011898096 -0.0033213015 -125.05942 0 723200 -125.05942 -125.05942 6.5239698e-06 1.9544711e-06 1.0167998e-05 7.44944e-06 -125.05942 0 723250 -125.05942 -125.05942 -1.4381726e-07 -8.1461494e-08 -3.9481484e-08 -3.105088e-07 -125.05942 0 Loop time of 1.58466 on 1 procs for 672 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 = -125.059117028 -125.059418856 -125.059418856 Force two-norm initial, final = 0.24122 8.22531e-10 Force max component initial, final = 0.234861 7.69025e-10 Final line search alpha, max atom move = 1 7.69025e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 78.93 Neigh | 0.10442 | 0.10442 | 0.10442 | 0.0 | 6.59 Comm | 0.084155 | 0.084155 | 0.084155 | 0.0 | 5.31 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1442 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 723250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723250 -125.08142 -125.08142 -47.733617 16.489068 -3.7184806 -155.97144 -125.08142 0 723300 -125.0822 -125.0822 -10.353926 -18.919461 -11.087306 -1.0550121 -125.0822 0 723400 -125.08225 -125.08225 0.3265935 0.59884583 -0.35047724 0.7314119 -125.08225 0 723500 -125.08225 -125.08225 0.33458027 0.3139095 0.15156137 0.53826992 -125.08225 0 723600 -125.08225 -125.08225 -0.086819062 -0.14040884 0.043392348 -0.1634407 -125.08225 0 723700 -125.08225 -125.08225 0.045848452 0.058897173 -0.069861771 0.14850995 -125.08225 0 723800 -125.08225 -125.08225 0.0087751373 0.015169809 0.016212853 -0.00505725 -125.08225 0 723900 -125.08225 -125.08225 0.00078233071 -1.9154671e-05 0.00190465 0.00046149678 -125.08225 0 724000 -125.08225 -125.08225 2.7425943e-05 -9.1272871e-06 7.2145918e-06 8.4190525e-05 -125.08225 0 724100 -125.08225 -125.08225 -3.5276883e-09 -3.23119e-09 -6.5978371e-10 -6.6920911e-09 -125.08225 0 724174 -125.08225 -125.08225 -8.7746083e-10 -1.2324454e-09 -1.6113332e-10 -1.2388038e-09 -125.08225 0 Loop time of 2.9141 on 1 procs for 924 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.081418698 -125.082249971 -125.082249971 Force two-norm initial, final = 0.396503 5.86597e-12 Force max component initial, final = 0.386248 3.06777e-12 Final line search alpha, max atom move = 1 3.06777e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3695 | 2.3695 | 2.3695 | 0.0 | 81.31 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 4.35 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 3.83 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.04 Other | | 0.305 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 83 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 : 724174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724174 -125.11288 -125.11288 -68.787771 17.521482 -7.3024819 -216.58231 -125.11288 0 724200 -125.11436 -125.11436 -3.4929761 -1.7839141 -3.6651633 -5.029851 -125.11436 0 724300 -125.11451 -125.11451 1.0951514 3.5479937 -3.7091926 3.446653 -125.11451 0 724400 -125.11451 -125.11451 0.01082826 -0.039093877 0.037791605 0.033787051 -125.11451 0 724500 -125.11451 -125.11451 -0.097620248 -0.29570189 0.080445012 -0.077603867 -125.11451 0 724600 -125.11451 -125.11451 -0.00061064412 0.00041638313 -0.0039247606 0.0016764452 -125.11451 0 724700 -125.11451 -125.11451 -0.00035187327 -0.0005776988 -0.00019254116 -0.00028537986 -125.11451 0 724800 -125.11451 -125.11451 -1.6512179e-06 -4.011728e-06 4.5015072e-06 -5.443433e-06 -125.11451 0 724900 -125.11451 -125.11451 -1.5058531e-07 -1.4344918e-07 -3.0292191e-07 -5.3848425e-09 -125.11451 0 724977 -125.11451 -125.11451 1.9416896e-09 6.8617045e-09 -2.2773698e-09 1.2407342e-09 -125.11451 0 Loop time of 2.56849 on 1 procs for 803 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.112882667 -125.114513775 -125.114513775 Force two-norm initial, final = 0.549468 2.04844e-11 Force max component initial, final = 0.536251 1.69848e-11 Final line search alpha, max atom move = 1 1.69848e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 79.49 Neigh | 0.1739 | 0.1739 | 0.1739 | 0.0 | 6.77 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 4.88 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.2265 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 724977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724977 -125.15386 -125.15386 -86.816648 22.160498 -7.8318795 -274.77856 -125.15386 0 725000 -125.15621 -125.15621 5.6937925 4.8178473 1.5604487 10.703082 -125.15621 0 725100 -125.15653 -125.15653 -16.788968 -3.234667 -16.158568 -30.973669 -125.15653 0 725200 -125.15655 -125.15655 0.3185096 0.60202763 0.60514322 -0.25164206 -125.15655 0 725300 -125.15655 -125.15655 0.11744869 0.019922541 0.20791099 0.12451255 -125.15655 0 725400 -125.15655 -125.15655 -0.016363976 -0.013488448 0.27755558 -0.31315906 -125.15655 0 725500 -125.15655 -125.15655 -0.12439087 -0.12965731 -0.016828623 -0.22668668 -125.15655 0 725600 -125.15655 -125.15655 -0.0028722257 -0.0052126703 -0.0043583905 0.00095438373 -125.15655 0 725700 -125.15655 -125.15655 -0.0025478789 0.0011283255 -0.013637455 0.0048654932 -125.15655 0 725800 -125.15655 -125.15655 -0.00053579657 -0.00020948579 -0.00080178412 -0.0005961198 -125.15655 0 725900 -125.15655 -125.15655 -5.2926914e-06 -2.3567784e-06 -6.3607899e-06 -7.1605058e-06 -125.15655 0 726000 -125.15655 -125.15655 -8.2720694e-07 -1.3666061e-06 -6.2631508e-07 -4.8869966e-07 -125.15655 0 726100 -125.15655 -125.15655 1.5524583e-08 -1.8590635e-07 -6.4709474e-08 2.9718957e-07 -125.15655 0 726196 -125.15655 -125.15655 1.480931e-09 8.0678418e-10 2.3196624e-09 1.3163465e-09 -125.15655 0 Loop time of 3.65076 on 1 procs for 1219 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.153863488 -125.156545706 -125.156545706 Force two-norm initial, final = 0.696991 8.81525e-12 Force max component initial, final = 0.680173 5.74035e-12 Final line search alpha, max atom move = 1 5.74035e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8488 | 2.8488 | 2.8488 | 0.0 | 78.03 Neigh | 0.23151 | 0.23151 | 0.23151 | 0.0 | 6.34 Comm | 0.17567 | 0.17567 | 0.17567 | 0.0 | 4.81 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.04 Other | | 0.3931 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 117 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 : 726196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726196 -125.20469 -125.20469 -106.21643 23.415087 -10.47574 -331.58865 -125.20469 0 726200 -125.20643 -125.20643 29.209991 146.40751 275.57807 -334.35561 -125.20643 0 726300 -125.20863 -125.20863 4.9556134 11.147853 2.1939069 1.5250806 -125.20863 0 726400 -125.20868 -125.20868 0.11135236 0.65026309 -0.28821855 -0.027987454 -125.20868 0 726500 -125.20868 -125.20868 0.10177362 0.18499033 -0.01602958 0.13636011 -125.20868 0 726600 -125.20868 -125.20868 -0.0014868258 -0.00076150636 -0.0018700271 -0.001828944 -125.20868 0 726700 -125.20868 -125.20868 -0.0016219943 0.0034658448 0.0021929786 -0.010524806 -125.20868 0 726800 -125.20868 -125.20868 -6.8976665e-05 -6.6993308e-05 -6.6763299e-05 -7.317339e-05 -125.20868 0 726900 -125.20868 -125.20868 -1.1119032e-06 -3.4240042e-05 -2.4798898e-06 3.3384222e-05 -125.20868 0 726981 -125.20868 -125.20868 1.4507985e-09 2.705307e-09 8.4555093e-10 8.0153755e-10 -125.20868 0 Loop time of 2.58439 on 1 procs for 785 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.204694186 -125.208681261 -125.208681261 Force two-norm initial, final = 0.840522 1.46071e-11 Force max component initial, final = 0.820539 6.69161e-12 Final line search alpha, max atom move = 1 6.69161e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8997 | 1.8997 | 1.8997 | 0.0 | 73.51 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 10.58 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 4.29 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.2993 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726981 -125.26562 -125.26562 -123.37271 23.505615 -10.92944 -382.6943 -125.26562 0 727000 -125.27027 -125.27027 25.860985 10.135191 36.75353 30.694233 -125.27027 0 727100 -125.27106 -125.27106 -0.64201784 -0.59241154 -1.0538579 -0.2797841 -125.27106 0 727200 -125.27108 -125.27108 2.4962377 2.7969816 1.2792858 3.4124457 -125.27108 0 727300 -125.27109 -125.27109 -0.44969334 -0.74447649 -0.079689266 -0.52491425 -125.27109 0 727400 -125.27109 -125.27109 -0.075156108 -0.19087559 0.017162391 -0.051755126 -125.27109 0 727500 -125.27109 -125.27109 -0.0017942572 -0.0037864491 0.00086350693 -0.0024598294 -125.27109 0 727600 -125.27109 -125.27109 -0.0015163096 -0.0014875087 -0.0012752538 -0.0017861664 -125.27109 0 727700 -125.27109 -125.27109 6.3020139e-06 6.9828943e-05 -5.8910611e-05 7.9877094e-06 -125.27109 0 727800 -125.27109 -125.27109 -1.859457e-09 -1.3520533e-08 1.1300345e-08 -3.3581831e-09 -125.27109 0 727871 -125.27109 -125.27109 -1.4655466e-09 -5.9047484e-10 -1.3963231e-09 -2.4098418e-09 -125.27109 0 Loop time of 2.95591 on 1 procs for 890 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 = -125.26562254 -125.271088392 -125.271088392 Force two-norm initial, final = 0.969611 1.12851e-11 Force max component initial, final = 0.946641 5.9611e-12 Final line search alpha, max atom move = 1 5.9611e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1991 | 2.1991 | 2.1991 | 0.0 | 74.40 Neigh | 0.27406 | 0.27406 | 0.27406 | 0.0 | 9.27 Comm | 0.11768 | 0.11768 | 0.11768 | 0.0 | 3.98 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.04 Other | | 0.3637 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 136 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 : 727871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727871 -125.33645 -125.33645 -141.1554 20.816127 -11.972285 -432.31004 -125.33645 0 727900 -125.34268 -125.34268 -27.202989 -12.088311 -27.353849 -42.166806 -125.34268 0 728000 -125.34351 -125.34351 1.0262248 1.001766 1.0205581 1.0563502 -125.34351 0 728100 -125.34354 -125.34354 -0.027287329 0.14362278 -0.30218236 0.076697589 -125.34354 0 728200 -125.34354 -125.34354 0.4257982 0.68679624 0.035545652 0.55505269 -125.34354 0 728300 -125.34354 -125.34354 0.01139806 -0.031644524 0.046302956 0.019535749 -125.34354 0 728400 -125.34354 -125.34354 0.0079063118 0.0090363868 -0.0096577066 0.024340255 -125.34354 0 728500 -125.34354 -125.34354 0.00018480508 0.001420456 0.00022289791 -0.0010889387 -125.34354 0 728600 -125.34354 -125.34354 -1.822811e-05 -2.1305716e-05 -2.1761794e-05 -1.1616822e-05 -125.34354 0 728634 -125.34354 -125.34354 1.5969391e-08 2.4917285e-09 1.6116284e-08 2.930016e-08 -125.34354 0 Loop time of 2.56617 on 1 procs for 763 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.336448029 -125.343544769 -125.343544769 Force two-norm initial, final = 1.09426 1.15705e-09 Force max component initial, final = 1.0689 2.67086e-10 Final line search alpha, max atom move = 1 2.67086e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8323 | 1.8323 | 1.8323 | 0.0 | 71.40 Neigh | 0.28165 | 0.28165 | 0.28165 | 0.0 | 10.98 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 4.33 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.04 Other | | 0.34 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728634 -125.41625 -125.41625 -153.69462 15.403626 -9.3994652 -467.08803 -125.41625 0 728700 -125.42428 -125.42428 -7.7956364 7.2271531 -14.062274 -16.551789 -125.42428 0 728800 -125.4247 -125.4247 -4.7296464 -8.7393021 -5.2848864 -0.16475067 -125.4247 0 728900 -125.42472 -125.42472 -0.70271374 -0.21428572 -1.5428085 -0.35104702 -125.42472 0 729000 -125.42472 -125.42472 2.1433701 -0.14751072 1.331283 5.2463381 -125.42472 0 729100 -125.42472 -125.42472 -0.014139395 -0.0026424019 -0.043361901 0.0035861164 -125.42472 0 729200 -125.42473 -125.42473 -0.010533929 -0.044992483 -0.0280199 0.041410595 -125.42473 0 729300 -125.42473 -125.42473 -0.0049731892 -0.0065687318 -0.0038533215 -0.0044975144 -125.42473 0 729400 -125.42473 -125.42473 -1.1885491e-05 -2.1712229e-05 1.3125784e-05 -2.7070028e-05 -125.42473 0 729438 -125.42473 -125.42473 2.8367446e-06 -3.1187911e-05 -2.1697017e-05 6.1395162e-05 -125.42473 0 Loop time of 2.95159 on 1 procs for 804 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 = -125.416252343 -125.424725027 -125.424725027 Force two-norm initial, final = 1.18164 1.86061e-07 Force max component initial, final = 1.15431 1.51731e-07 Final line search alpha, max atom move = 1 1.51731e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0196 | 2.0196 | 2.0196 | 0.0 | 68.43 Neigh | 0.52768 | 0.52768 | 0.52768 | 0.0 | 17.88 Comm | 0.15989 | 0.15989 | 0.15989 | 0.0 | 5.42 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.03 Other | | 0.2432 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 220 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729438 -125.50219 -125.50219 -161.32909 5.8132635 -5.1714357 -484.6291 -125.50219 0 729500 -125.51111 -125.51111 -8.8537 0.95444604 -17.230597 -10.284949 -125.51111 0 729600 -125.51148 -125.51148 -4.2960507 0.44262706 -8.5411698 -4.7896094 -125.51148 0 729700 -125.5115 -125.5115 -0.32582996 -0.35957451 -0.49722997 -0.12068541 -125.5115 0 729800 -125.5115 -125.5115 0.025648482 0.060123192 0.017318889 -0.00049663524 -125.5115 0 729900 -125.5115 -125.5115 0.00096356733 -0.0045755921 0.010444621 -0.0029783271 -125.5115 0 730000 -125.5115 -125.5115 -0.00015049461 0.0034925257 -0.0018510149 -0.0020929946 -125.5115 0 730100 -125.5115 -125.5115 -2.8207586e-07 4.2403902e-06 -9.6964357e-06 4.6098179e-06 -125.5115 0 730200 -125.5115 -125.5115 6.9975292e-08 -1.9374001e-07 1.2926315e-07 2.7440273e-07 -125.5115 0 730300 -125.5115 -125.5115 1.1474744e-09 -2.6167637e-09 4.995107e-09 1.0640797e-09 -125.5115 0 730317 -125.5115 -125.5115 -2.467949e-10 1.6714572e-10 3.9307917e-10 -1.3006096e-09 -125.5115 0 Loop time of 3.11869 on 1 procs for 879 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 = -125.502185653 -125.511500329 -125.511500329 Force two-norm initial, final = 1.22544 3.60969e-12 Force max component initial, final = 1.19703 3.21268e-12 Final line search alpha, max atom move = 1 3.21268e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3618 | 2.3618 | 2.3618 | 0.0 | 75.73 Neigh | 0.40931 | 0.40931 | 0.40931 | 0.0 | 13.12 Comm | 0.09234 | 0.09234 | 0.09234 | 0.0 | 2.96 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.04 Other | | 0.2538 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730317 -125.58921 -125.58921 -161.5509 -8.1204372 -1.8516381 -474.68064 -125.58921 0 730400 -125.59806 -125.59806 2.4322135 -4.4445253 -13.409266 25.150431 -125.59806 0 730500 -125.59824 -125.59824 0.91532164 0.55035425 1.93485 0.26076064 -125.59824 0 730600 -125.59825 -125.59825 -0.10743567 -0.13511674 -0.061849515 -0.12534076 -125.59825 0 730700 -125.59825 -125.59825 -0.0054414167 0.026644568 -0.052903151 0.0099343324 -125.59825 0 730800 -125.59825 -125.59825 -8.5541703e-05 -4.6026717e-05 -0.00012099828 -8.9600114e-05 -125.59825 0 730854 -125.59825 -125.59825 -6.0101689e-05 -1.0847565e-05 -0.00018021766 1.0760163e-05 -125.59825 0 Loop time of 1.89406 on 1 procs for 537 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.589210523 -125.598245901 -125.598245901 Force two-norm initial, final = 1.20033 4.67173e-07 Force max component initial, final = 1.17182 4.44687e-07 Final line search alpha, max atom move = 1 4.44687e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 77.79 Neigh | 0.24563 | 0.24563 | 0.24563 | 0.0 | 12.97 Comm | 0.052591 | 0.052591 | 0.052591 | 0.0 | 2.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.03 Other | | 0.1216 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730854 -125.66885 -125.66885 -145.82324 -27.121349 11.713184 -422.06155 -125.66885 0 730900 -125.67556 -125.67556 5.7195384 6.2029391 7.6053221 3.3503541 -125.67556 0 731000 -125.67595 -125.67595 0.6540155 0.32405875 0.81871386 0.81927387 -125.67595 0 731100 -125.67596 -125.67596 0.24384399 0.17931192 0.64627902 -0.094058964 -125.67596 0 731200 -125.67596 -125.67596 0.45306704 0.37221159 0.78421653 0.202773 -125.67596 0 731300 -125.67596 -125.67596 0.18519045 0.20307657 0.060012542 0.29248225 -125.67596 0 731400 -125.67596 -125.67596 -0.13524522 -0.13676698 -0.15509273 -0.11387597 -125.67596 0 731500 -125.67596 -125.67596 -0.042125242 -0.067859791 -0.10782166 0.049305725 -125.67596 0 731600 -125.67596 -125.67596 -0.0023883789 -0.0072174919 -0.0011782819 0.0012306372 -125.67596 0 731700 -125.67596 -125.67596 0.00012014996 0.00011347362 0.00016148715 8.5489097e-05 -125.67596 0 731800 -125.67596 -125.67596 -1.7249095e-06 -7.8009175e-06 -1.8871172e-06 4.5133062e-06 -125.67596 0 731900 -125.67596 -125.67596 1.5574084e-08 3.2775209e-08 -5.7459348e-08 7.1406393e-08 -125.67596 0 732000 -125.67596 -125.67596 -5.8885832e-09 -7.504002e-09 -3.2702957e-09 -6.891452e-09 -125.67596 0 732100 -125.67596 -125.67596 -1.0512999e-10 -1.3123162e-09 -3.113313e-10 1.3082575e-09 -125.67596 0 732123 -125.67596 -125.67596 -4.6382792e-10 6.705362e-10 -1.8033287e-09 -2.5869127e-10 -125.67596 0 Loop time of 3.87762 on 1 procs for 1269 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 = -125.668849949 -125.675962076 -125.675962076 Force two-norm initial, final = 1.06952 5.1124e-12 Force max component initial, final = 1.04139 4.44757e-12 Final line search alpha, max atom move = 1 4.44757e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9743 | 2.9743 | 2.9743 | 0.0 | 76.71 Neigh | 0.24646 | 0.24646 | 0.24646 | 0.0 | 6.36 Comm | 0.14179 | 0.14179 | 0.14179 | 0.0 | 3.66 Output | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.43 Modify | 0.017425 | 0.017425 | 0.017425 | 0.0 | 0.45 Other | | 0.4811 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732123 -125.72945 -125.72945 -108.57398 -46.104334 28.786482 -308.4041 -125.72945 0 732200 -125.73313 -125.73313 4.179852 3.4605313 5.1145944 3.9644304 -125.73313 0 732300 -125.73326 -125.73326 0.3443605 2.9324205 -3.6548284 1.7554894 -125.73326 0 732400 -125.73326 -125.73326 -1.3217212 -3.3745874 -0.19039297 -0.40018306 -125.73326 0 732500 -125.73326 -125.73326 0.10277576 0.070248205 0.33593826 -0.097859185 -125.73326 0 732600 -125.73326 -125.73326 0.01729438 0.0097754221 0.013669321 0.028438396 -125.73326 0 732700 -125.73326 -125.73326 0.00023932567 0.0001671125 0.00034645347 0.00020441102 -125.73326 0 732781 -125.73326 -125.73326 -3.8965224e-05 -4.3398909e-05 -3.1615418e-05 -4.1881344e-05 -125.73326 0 Loop time of 2.09572 on 1 procs for 658 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.729447156 -125.733259126 -125.733259126 Force two-norm initial, final = 0.791633 1.69713e-07 Force max component initial, final = 0.760616 1.06998e-07 Final line search alpha, max atom move = 1 1.06998e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 77.48 Neigh | 0.22994 | 0.22994 | 0.22994 | 0.0 | 10.97 Comm | 0.040985 | 0.040985 | 0.040985 | 0.0 | 1.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.03 Other | | 0.2002 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 126 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 : 732781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732781 -125.75947 -125.75947 -51.623933 -62.033732 51.862172 -144.70024 -125.75947 0 732800 -125.7602 -125.7602 -3.1360739 -4.7853402 -0.040605277 -4.5822762 -125.7602 0 732900 -125.7603 -125.7603 4.843853 4.033063 6.6666574 3.8318387 -125.7603 0 733000 -125.76031 -125.76031 0.24767561 0.76337527 0.090798926 -0.11114738 -125.76031 0 733100 -125.76031 -125.76031 0.27725235 0.20814802 0.28249054 0.34111848 -125.76031 0 733200 -125.76031 -125.76031 0.075838605 0.086372518 0.17354519 -0.03240189 -125.76031 0 733300 -125.76031 -125.76031 -0.00028259792 -0.043003013 -0.03093943 0.07309465 -125.76031 0 733400 -125.76031 -125.76031 -0.028860818 -0.030780522 -0.02947481 -0.026327121 -125.76031 0 733500 -125.76031 -125.76031 0.0045628913 0.0025432478 0.0076418004 0.0035036257 -125.76031 0 733600 -125.76031 -125.76031 -0.0029622193 -0.014730696 -0.004126605 0.0099706427 -125.76031 0 733612 -125.76031 -125.76031 5.0003437e-07 -0.00031769157 7.9151889e-05 0.00024003978 -125.76031 0 Loop time of 1.85298 on 1 procs for 831 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 = -125.759467061 -125.760307015 -125.760307015 Force two-norm initial, final = 0.417115 1.40048e-06 Force max component initial, final = 0.356762 7.83217e-07 Final line search alpha, max atom move = 1 7.83217e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 77.68 Neigh | 0.11777 | 0.11777 | 0.11777 | 0.0 | 6.36 Comm | 0.071292 | 0.071292 | 0.071292 | 0.0 | 3.85 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.05 Other | | 0.2234 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 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 : 733612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733612 -125.75429 -125.75429 9.6839159 -77.677571 69.712399 37.016919 -125.75429 0 733700 -125.75436 -125.75436 0.11892159 0.1260079 0.12051766 0.11023921 -125.75436 0 733800 -125.75436 -125.75436 -0.007341599 -0.0073223619 -0.003656258 -0.011046177 -125.75436 0 733900 -125.75436 -125.75436 0.025920727 0.025027759 0.045304042 0.0074303795 -125.75436 0 734000 -125.75436 -125.75436 0.00046325357 0.00056361488 0.00030897184 0.000517174 -125.75436 0 734100 -125.75436 -125.75436 -1.5419401e-06 -2.461414e-06 3.450481e-06 -5.6148874e-06 -125.75436 0 734200 -125.75436 -125.75436 -8.9339968e-09 -3.822183e-08 -2.7343766e-08 3.8763605e-08 -125.75436 0 734300 -125.75436 -125.75436 6.9630227e-09 -5.8856446e-09 4.5264892e-08 -1.8490179e-08 -125.75436 0 734321 -125.75436 -125.75436 -9.1578751e-09 4.8145747e-11 -4.8822644e-09 -2.2639507e-08 -125.75436 0 Loop time of 2.06735 on 1 procs for 709 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 = -125.754286518 -125.754364703 -125.754364703 Force two-norm initial, final = 0.273823 5.74756e-11 Force max component initial, final = 0.191489 5.58091e-11 Final line search alpha, max atom move = 1 5.58091e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7965 | 1.7965 | 1.7965 | 0.0 | 86.90 Neigh | 0.046317 | 0.046317 | 0.046317 | 0.0 | 2.24 Comm | 0.070276 | 0.070276 | 0.070276 | 0.0 | 3.40 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.04 Other | | 0.1532 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 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 : 734321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734321 -125.71972 -125.71972 65.990311 -83.532637 83.816884 197.68669 -125.71972 0 734400 -125.72113 -125.72113 0.52227085 3.0849911 1.1849985 -2.703177 -125.72113 0 734500 -125.72115 -125.72115 0.0045624907 0.15714677 -0.22853433 0.085075029 -125.72115 0 734600 -125.72115 -125.72115 0.03306501 0.084122109 0.057496357 -0.042423436 -125.72115 0 734700 -125.72115 -125.72115 -0.00034765991 0.0017942974 -0.0017169773 -0.0011202998 -125.72115 0 734800 -125.72115 -125.72115 -1.2592401e-08 7.3578001e-07 2.025348e-06 -2.7989052e-06 -125.72115 0 734900 -125.72115 -125.72115 3.5174996e-10 2.5987669e-09 4.2556353e-11 -1.5860733e-09 -125.72115 0 735000 -125.72115 -125.72115 -1.8751301e-08 -2.170173e-08 -8.1321649e-09 -2.6420008e-08 -125.72115 0 735047 -125.72115 -125.72115 -1.7790605e-10 3.6433421e-10 -1.5630578e-10 -7.4174658e-10 -125.72115 0 Loop time of 2.14605 on 1 procs for 726 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.719717136 -125.721153904 -125.721153904 Force two-norm initial, final = 0.579247 3.25025e-12 Force max component initial, final = 0.487344 1.82847e-12 Final line search alpha, max atom move = 1 1.82847e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7212 | 1.7212 | 1.7212 | 0.0 | 80.20 Neigh | 0.12839 | 0.12839 | 0.12839 | 0.0 | 5.98 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 4.71 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.04 Other | | 0.1945 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 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 : 735047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735047 -125.66807 -125.66807 108.12222 -76.511798 88.530591 312.34788 -125.66807 0 735100 -125.67123 -125.67123 -25.907904 -16.545375 -38.861094 -22.317244 -125.67123 0 735200 -125.67133 -125.67133 -0.98332164 -1.6394336 -0.63952033 -0.67101104 -125.67133 0 735300 -125.67133 -125.67133 -0.12309945 -0.64111834 0.23512457 0.036695434 -125.67133 0 735400 -125.67134 -125.67134 0.0081269663 0.23984492 -0.17054771 -0.044916312 -125.67134 0 735500 -125.67134 -125.67134 0.0043323964 0.003659386 0.00090300057 0.0084348027 -125.67134 0 735600 -125.67134 -125.67134 -0.010632294 -0.016344099 -0.0040001495 -0.011552633 -125.67134 0 735700 -125.67134 -125.67134 -0.0019268786 6.0789098e-05 0.0020376088 -0.0078790338 -125.67134 0 735800 -125.67134 -125.67134 0.00015893223 -0.0027699476 -0.003999908 0.0072466523 -125.67134 0 735900 -125.67134 -125.67134 -1.2787068e-06 -5.5425111e-07 -1.8312467e-06 -1.4506225e-06 -125.67134 0 736000 -125.67134 -125.67134 -1.9044548e-08 7.4580986e-09 7.659727e-09 -7.2251471e-08 -125.67134 0 736087 -125.67134 -125.67134 -1.9623433e-10 3.7703768e-11 -3.9562014e-10 -2.3078663e-10 -125.67134 0 Loop time of 3.16798 on 1 procs for 1040 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.668074633 -125.671335052 -125.671335052 Force two-norm initial, final = 0.84062 1.81854e-12 Force max component initial, final = 0.770141 9.75619e-13 Final line search alpha, max atom move = 1 9.75619e-13 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4522 | 2.4522 | 2.4522 | 0.0 | 77.40 Neigh | 0.19291 | 0.19291 | 0.19291 | 0.0 | 6.09 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 3.54 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.04 Other | | 0.4092 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736087 -125.61106 -125.61106 120.55923 -73.856749 83.749767 351.78468 -125.61106 0 736100 -125.61438 -125.61438 -10.650689 -17.120245 -6.0011259 -8.8306956 -125.61438 0 736200 -125.61517 -125.61517 -2.291215 -2.2622174 -3.3619899 -1.2494377 -125.61517 0 736300 -125.61518 -125.61518 -0.74322834 -1.3252145 -0.697089 -0.20738156 -125.61518 0 736400 -125.61518 -125.61518 -0.52433049 -1.1009777 0.10181124 -0.573825 -125.61518 0 736500 -125.61518 -125.61518 0.021870268 0.042946229 0.072499838 -0.049835262 -125.61518 0 736600 -125.61518 -125.61518 -0.0048373409 0.040811684 -0.034818832 -0.020504874 -125.61518 0 736700 -125.61518 -125.61518 0.0014286184 -0.009927586 0.00053238256 0.013681058 -125.61518 0 736800 -125.61518 -125.61518 -1.9472988e-05 -0.00013075392 -0.0001104434 0.00018277835 -125.61518 0 736900 -125.61518 -125.61518 -5.6139341e-09 -8.7088204e-08 8.5795685e-08 -1.5549284e-08 -125.61518 0 736991 -125.61518 -125.61518 -5.0927744e-10 -2.2885304e-09 4.4810436e-09 -3.7203456e-09 -125.61518 0 Loop time of 2.77338 on 1 procs for 904 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 = -125.61105823 -125.615177491 -125.615177491 Force two-norm initial, final = 0.93152 1.60501e-11 Force max component initial, final = 0.867618 1.10542e-11 Final line search alpha, max atom move = 1 1.10542e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1049 | 2.1049 | 2.1049 | 0.0 | 75.90 Neigh | 0.24981 | 0.24981 | 0.24981 | 0.0 | 9.01 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 5.58 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.04 Other | | 0.2626 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736991 -125.55622 -125.55622 121.78256 -61.805326 74.522075 352.63094 -125.55622 0 737000 -125.55896 -125.55896 55.573845 120.76915 1.0762048 44.876183 -125.55896 0 737100 -125.56019 -125.56019 -5.609423 -1.5118657 -2.3059626 -13.010441 -125.56019 0 737200 -125.56025 -125.56025 -0.10878887 -0.13055035 -0.2347409 0.038924633 -125.56025 0 737300 -125.56025 -125.56025 -0.23815841 -0.0585869 -0.49838229 -0.15750605 -125.56025 0 737400 -125.56025 -125.56025 -0.0030877422 -0.0087622063 0.012350392 -0.012851412 -125.56025 0 737500 -125.56025 -125.56025 -0.00075532622 0.00051965619 -0.0038604178 0.001074783 -125.56025 0 737600 -125.56025 -125.56025 -0.00070439555 0.0039506111 -0.0016993017 -0.0043644961 -125.56025 0 737700 -125.56025 -125.56025 0.00068132893 -0.01059077 0.0057212486 0.0069135081 -125.56025 0 737800 -125.56025 -125.56025 0.00012294441 0.00015239386 0.00012170747 9.4731914e-05 -125.56025 0 737900 -125.56025 -125.56025 5.7076658e-08 -8.5990403e-07 1.0470734e-06 -1.5939391e-08 -125.56025 0 737944 -125.56025 -125.56025 3.1672692e-09 5.8744995e-09 -1.3333633e-09 4.9606715e-09 -125.56025 0 Loop time of 2.92972 on 1 procs for 953 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.556224307 -125.560247409 -125.560247409 Force two-norm initial, final = 0.922902 2.14301e-11 Force max component initial, final = 0.869979 1.44994e-11 Final line search alpha, max atom move = 1 1.44994e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 76.21 Neigh | 0.31852 | 0.31852 | 0.31852 | 0.0 | 10.87 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 3.45 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.04 Other | | 0.2762 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737944 -125.50793 -125.50793 106.19462 -53.545312 62.131036 309.99814 -125.50793 0 738000 -125.51099 -125.51099 -0.8130808 -0.24096281 -0.25657272 -1.9417069 -125.51099 0 738100 -125.51114 -125.51114 -0.75674261 -0.13709392 -1.060618 -1.072516 -125.51114 0 738200 -125.51114 -125.51114 0.054447479 -0.092667366 0.1621287 0.093881106 -125.51114 0 738300 -125.51114 -125.51114 0.051266118 0.0078593815 0.10437933 0.04155964 -125.51114 0 738400 -125.51114 -125.51114 0.00023967294 0.0029308866 0.00061538139 -0.0028272492 -125.51114 0 738500 -125.51114 -125.51114 0.00027085198 -0.00017255025 0.00092037728 6.4728901e-05 -125.51114 0 738600 -125.51114 -125.51114 -0.00078962186 -0.00085863069 -0.00063055029 -0.00087968458 -125.51114 0 738650 -125.51114 -125.51114 -6.9555853e-09 7.3728107e-08 -1.7491919e-07 8.0324329e-08 -125.51114 0 Loop time of 2.2499 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.50793265 -125.511137584 -125.511137584 Force two-norm initial, final = 0.810129 2.73611e-08 Force max component initial, final = 0.765049 4.56628e-09 Final line search alpha, max atom move = 0.5 2.28314e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7371 | 1.7371 | 1.7371 | 0.0 | 77.21 Neigh | 0.17428 | 0.17428 | 0.17428 | 0.0 | 7.75 Comm | 0.0882 | 0.0882 | 0.0882 | 0.0 | 3.92 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.04 Other | | 0.2492 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 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 : 738650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738650 -125.46821 -125.46821 87.000735 -42.642233 47.812266 255.83217 -125.46821 0 738700 -125.47028 -125.47028 -1.9183934 12.532793 4.2489045 -22.536877 -125.47028 0 738800 -125.47041 -125.47041 0.45029453 0.023064792 1.8524884 -0.5246696 -125.47041 0 738900 -125.47041 -125.47041 0.093282306 0.17909757 -0.044871562 0.14562091 -125.47041 0 739000 -125.47041 -125.47041 0.12747035 -0.0052099787 0.22496975 0.16265128 -125.47041 0 739100 -125.47041 -125.47041 -0.010700845 -0.02919748 -0.01097476 0.0080697032 -125.47041 0 739200 -125.47041 -125.47041 0.021305645 0.017978322 0.028248557 0.017690057 -125.47041 0 739300 -125.47041 -125.47041 0.0068132311 0.007080915 0.033043595 -0.019684817 -125.47041 0 739400 -125.47041 -125.47041 0.0059055342 0.0061890865 0.0038056184 0.0077218976 -125.47041 0 739500 -125.47041 -125.47041 0.004117236 0.012211654 0.018741204 -0.018601149 -125.47041 0 739600 -125.47041 -125.47041 0.0067488314 0.0073211615 0.00059964761 0.012325685 -125.47041 0 739700 -125.47041 -125.47041 0.0044278321 0.0032501483 0.0031479809 0.006885367 -125.47041 0 739800 -125.47041 -125.47041 2.5385262e-05 -1.5649213e-05 6.528473e-05 2.6520269e-05 -125.47041 0 739900 -125.47041 -125.47041 2.6629523e-07 -1.6332426e-06 -9.3236658e-07 3.3644949e-06 -125.47041 0 740000 -125.47041 -125.47041 1.1249862e-07 5.5495691e-07 7.1167243e-09 -2.2457776e-07 -125.47041 0 740100 -125.47041 -125.47041 -2.2982092e-11 7.4525286e-10 6.9806237e-10 -1.5122615e-09 -125.47041 0 740110 -125.47041 -125.47041 -2.2150219e-10 3.006195e-12 3.9067184e-10 -1.0581846e-09 -125.47041 0 Loop time of 4.39216 on 1 procs for 1460 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 = -125.468210501 -125.470413745 -125.470413745 Force two-norm initial, final = 0.666557 7.17761e-12 Force max component initial, final = 0.631559 2.61222e-12 Final line search alpha, max atom move = 1 2.61222e-12 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6158 | 3.6158 | 3.6158 | 0.0 | 82.32 Neigh | 0.188 | 0.188 | 0.188 | 0.0 | 4.28 Comm | 0.15902 | 0.15902 | 0.15902 | 0.0 | 3.62 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Modify | 0.0017185 | 0.0017185 | 0.0017185 | 0.0 | 0.04 Other | | 0.4273 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 740110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740110 -125.43811 -125.43811 67.650948 -31.551058 36.510696 197.99321 -125.43811 0 740200 -125.4394 -125.4394 -1.9635058 -4.65664 2.0669996 -3.300877 -125.4394 0 740300 -125.43941 -125.43941 -0.36680336 0.1732344 0.1102488 -1.3838933 -125.43941 0 740400 -125.43941 -125.43941 0.08071861 0.12842756 0.1174758 -0.003747527 -125.43941 0 740500 -125.43941 -125.43941 0.030860382 0.028497769 0.044657214 0.019426165 -125.43941 0 740600 -125.43941 -125.43941 4.1421722e-05 0.00014695803 -1.7518574e-06 -2.0941009e-05 -125.43941 0 740608 -125.43941 -125.43941 0.0028315359 0.0066683495 0.0025016078 -0.00067534968 -125.43941 0 Loop time of 1.65467 on 1 procs for 498 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.438114412 -125.439414055 -125.439414055 Force two-norm initial, final = 0.514753 1.77097e-05 Force max component initial, final = 0.488897 1.64697e-05 Final line search alpha, max atom move = 1 1.64697e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 77.15 Neigh | 0.16444 | 0.16444 | 0.16444 | 0.0 | 9.94 Comm | 0.088638 | 0.088638 | 0.088638 | 0.0 | 5.36 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.04 Other | | 0.1242 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48668 ave 48668 max 48668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48668 Ave neighs/atom = 419.552 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 : 740608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740608 -125.41811 -125.41811 44.580224 -22.94242 24.230243 132.45285 -125.41811 0 740700 -125.41869 -125.41869 -1.6810791 -5.1554851 5.2107622 -5.0985144 -125.41869 0 740800 -125.4187 -125.4187 0.027480114 0.019102668 0.044541542 0.018796132 -125.4187 0 740900 -125.4187 -125.4187 0.02050453 0.057185509 -0.0051097554 0.0094378353 -125.4187 0 741000 -125.4187 -125.4187 4.2313699e-05 0.00084642216 0.00076822759 -0.0014877087 -125.4187 0 741100 -125.4187 -125.4187 -1.7002934e-06 -7.2103456e-07 -1.0114726e-06 -3.3683732e-06 -125.4187 0 741200 -125.4187 -125.4187 -2.0301781e-08 -2.3459612e-08 -2.0183295e-08 -1.7262435e-08 -125.4187 0 741234 -125.4187 -125.4187 -1.9300757e-08 -2.4341558e-08 -1.5270823e-08 -1.8289891e-08 -125.4187 0 Loop time of 1.51132 on 1 procs for 626 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 = -125.418114173 -125.418698595 -125.418698595 Force two-norm initial, final = 0.344905 8.43406e-11 Force max component initial, final = 0.327125 6.01268e-11 Final line search alpha, max atom move = 1 6.01268e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 78.03 Neigh | 0.12046 | 0.12046 | 0.12046 | 0.0 | 7.97 Comm | 0.069502 | 0.069502 | 0.069502 | 0.0 | 4.60 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.05 Other | | 0.1411 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 741234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741234 -125.40837 -125.40837 22.465126 -9.6653823 11.494607 65.566154 -125.40837 0 741300 -125.40852 -125.40852 -2.1162856 -3.4299479 -1.7579549 -1.1609541 -125.40852 0 741400 -125.40852 -125.40852 -0.020457874 -0.17876076 0.49069338 -0.37330624 -125.40852 0 741500 -125.40852 -125.40852 0.015896872 0.042235068 0.040546756 -0.035091208 -125.40852 0 741600 -125.40852 -125.40852 -0.011190116 -0.0099416499 -0.010612901 -0.013015798 -125.40852 0 741700 -125.40852 -125.40852 -0.0071807263 -0.0064954664 -0.0063734588 -0.0086732535 -125.40852 0 741800 -125.40852 -125.40852 -0.0071106656 -0.0075438092 -0.0086170626 -0.0051711251 -125.40852 0 741900 -125.40852 -125.40852 -0.006965527 -0.010865203 -0.0056599451 -0.0043714332 -125.40852 0 742000 -125.40852 -125.40852 -0.00092280986 -0.0014901492 -0.00026512553 -0.0010131549 -125.40852 0 742100 -125.40852 -125.40852 -4.0365871e-07 1.1506086e-07 3.4053385e-07 -1.6665708e-06 -125.40852 0 742119 -125.40852 -125.40852 6.3663117e-09 -6.8710912e-09 1.6571706e-08 9.3983207e-09 -125.40852 0 Loop time of 2.91339 on 1 procs for 885 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 = -125.408374063 -125.408518478 -125.408518478 Force two-norm initial, final = 0.169852 5.26943e-11 Force max component initial, final = 0.161953 4.09358e-11 Final line search alpha, max atom move = 1 4.09358e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3824 | 2.3824 | 2.3824 | 0.0 | 81.77 Neigh | 0.049241 | 0.049241 | 0.049241 | 0.0 | 1.69 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 3.87 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.05 Other | | 0.3671 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 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 : 742119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742119 -125.40886 -125.40886 -0.55240428 0.24301556 -0.25508807 -1.6451403 -125.40886 0 742200 -125.40886 -125.40886 0.028864104 0.013432774 0.063005941 0.010153598 -125.40886 0 742300 -125.40886 -125.40886 -0.0032558621 -0.0039426601 -0.0019842515 -0.0038406748 -125.40886 0 742400 -125.40886 -125.40886 4.4649506e-05 -3.405096e-05 9.1338996e-05 7.666048e-05 -125.40886 0 742500 -125.40886 -125.40886 -3.1577543e-08 3.87273e-07 -4.3619265e-07 -4.5812977e-08 -125.40886 0 742600 -125.40886 -125.40886 4.4539802e-09 4.7826863e-09 5.7735702e-09 2.8056841e-09 -125.40886 0 742700 -125.40886 -125.40886 3.6680519e-09 8.4508668e-09 2.1130663e-09 4.4022271e-10 -125.40886 0 742726 -125.40886 -125.40886 8.949537e-12 1.2378628e-09 -4.1100623e-10 -8.0000796e-10 -125.40886 0 Loop time of 1.97378 on 1 procs for 607 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.408860492 -125.40886057 -125.40886057 Force two-norm initial, final = 0.0042264 3.98451e-12 Force max component initial, final = 0.00406389 3.05781e-12 Final line search alpha, max atom move = 1 3.05781e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080741 | 0.080741 | 0.080741 | 0.0 | 4.09 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.04 Other | | 0.2158 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 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 : 742726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742726 -125.41961 -125.41961 -23.438609 10.175062 -12.05364 -68.437249 -125.41961 0 742800 -125.41976 -125.41976 0.46581616 -0.026547898 0.03331801 1.3906784 -125.41976 0 742900 -125.41976 -125.41976 -1.1113141 -0.75621863 -1.945647 -0.63207675 -125.41976 0 743000 -125.41976 -125.41976 0.55587625 -0.51342254 1.650847 0.53020426 -125.41976 0 743100 -125.41977 -125.41977 0.0046713328 0.0066129484 0.0029711666 0.0044298833 -125.41977 0 743177 -125.41977 -125.41977 -0.00021773234 0.0010356435 -0.0020968998 0.00040805933 -125.41977 0 Loop time of 1.6423 on 1 procs for 451 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 = -125.419609635 -125.419766735 -125.419766735 Force two-norm initial, final = 0.177159 6.65109e-06 Force max component initial, final = 0.169056 5.17949e-06 Final line search alpha, max atom move = 1 5.17949e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2691 | 1.2691 | 1.2691 | 0.0 | 77.27 Neigh | 0.13287 | 0.13287 | 0.13287 | 0.0 | 8.09 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 1.98 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.04 Other | | 0.2071 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 Neighbor list builds = 56 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 : 743177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743177 -125.44057 -125.44057 -41.361342 23.865335 -21.169454 -126.77991 -125.44057 0 743200 -125.44108 -125.44108 -0.54998935 -0.47907928 2.0836546 -3.2545434 -125.44108 0 743300 -125.44115 -125.44115 0.039849466 0.049247096 -0.091322663 0.16162397 -125.44115 0 743400 -125.44116 -125.44116 -0.23954963 -0.39320246 -0.37717461 0.051728194 -125.44116 0 743500 -125.44116 -125.44116 0.021546523 -0.003206246 0.065651371 0.0021944429 -125.44116 0 743600 -125.44116 -125.44116 6.5994902e-06 6.2243323e-06 7.019453e-06 6.5546852e-06 -125.44116 0 743700 -125.44116 -125.44116 5.3641553e-08 2.6948434e-07 -7.3011373e-08 -3.554831e-08 -125.44116 0 743800 -125.44116 -125.44116 1.0138078e-08 1.4094137e-08 1.035151e-08 5.9685862e-09 -125.44116 0 743900 -125.44116 -125.44116 -1.7541468e-09 -1.9639762e-09 -1.7492225e-09 -1.5492416e-09 -125.44116 0 743967 -125.44116 -125.44116 -3.802731e-10 -3.0774158e-09 1.6276456e-09 3.0895093e-10 -125.44116 0 Loop time of 2.81077 on 1 procs for 790 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.440572167 -125.441157351 -125.441157351 Force two-norm initial, final = 0.330271 1.00804e-11 Force max component initial, final = 0.313153 7.60017e-12 Final line search alpha, max atom move = 1 7.60017e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1679 | 2.1679 | 2.1679 | 0.0 | 77.13 Neigh | 0.16563 | 0.16563 | 0.16563 | 0.0 | 5.89 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 5.49 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.04 Other | | 0.3212 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 743967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743967 -125.47159 -125.47159 -60.943683 29.664569 -30.758308 -181.73731 -125.47159 0 744000 -125.47272 -125.47272 -7.7220885 -21.326245 0.23859559 -2.0786155 -125.47272 0 744100 -125.47283 -125.47283 -5.6266793 -6.2425927 -1.5592346 -9.0782106 -125.47283 0 744200 -125.47284 -125.47284 -0.30066224 -0.018088539 -0.64613912 -0.23775906 -125.47284 0 744300 -125.47284 -125.47284 -0.48156792 -0.27427261 -1.1809572 0.010526087 -125.47284 0 744400 -125.47284 -125.47284 -0.22489966 -0.40585698 -0.1408589 -0.1279831 -125.47284 0 744500 -125.47284 -125.47284 0.18144242 0.28997704 -0.004333417 0.25868364 -125.47284 0 744600 -125.47284 -125.47284 -0.019030258 0.02566844 -0.067879133 -0.014880081 -125.47284 0 744700 -125.47284 -125.47284 -0.00086317626 -0.0030974908 0.0015413315 -0.0010333695 -125.47284 0 744800 -125.47284 -125.47284 -0.00025228063 -0.00023433756 -0.00028880081 -0.00023370351 -125.47284 0 744900 -125.47284 -125.47284 -3.6143255e-06 4.2799334e-06 -1.0092505e-05 -5.030405e-06 -125.47284 0 744904 -125.47284 -125.47284 -1.9536724e-06 -2.9456731e-06 -1.6049572e-06 -1.310387e-06 -125.47284 0 Loop time of 3.32601 on 1 procs for 937 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.471587425 -125.472837335 -125.472837335 Force two-norm initial, final = 0.472045 1.38086e-08 Force max component initial, final = 0.448842 7.27335e-09 Final line search alpha, max atom move = 1 7.27335e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5329 | 2.5329 | 2.5329 | 0.0 | 76.15 Neigh | 0.26803 | 0.26803 | 0.26803 | 0.0 | 8.06 Comm | 0.097674 | 0.097674 | 0.097674 | 0.0 | 2.94 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.04 Other | | 0.4258 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 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 : 744904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744904 -125.51203 -125.51203 -80.929054 39.282049 -44.390984 -237.67823 -125.51203 0 745000 -125.51411 -125.51411 -0.0033694042 -3.7225864 9.2057774 -5.4932991 -125.51411 0 745100 -125.51414 -125.51414 -0.29564124 -0.30375232 -0.099696931 -0.48347447 -125.51414 0 745200 -125.51414 -125.51414 -0.020753868 -0.031166699 -0.032209829 0.0011149236 -125.51414 0 745300 -125.51414 -125.51414 0.010438423 0.0060937 0.011911462 0.013310108 -125.51414 0 745400 -125.51414 -125.51414 -0.0015216573 -0.0040307666 -0.0029791851 0.0024449798 -125.51414 0 745420 -125.51414 -125.51414 0.0088748504 0.003968209 0.012119838 0.010536504 -125.51414 0 Loop time of 1.94461 on 1 procs for 516 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.512028095 -125.514143101 -125.514143101 Force two-norm initial, final = 0.618707 4.13688e-05 Force max component initial, final = 0.586887 2.99203e-05 Final line search alpha, max atom move = 1 2.99203e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 74.00 Neigh | 0.24958 | 0.24958 | 0.24958 | 0.0 | 12.83 Comm | 0.083894 | 0.083894 | 0.083894 | 0.0 | 4.31 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.1713 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48761 ave 48761 max 48761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48761 Ave neighs/atom = 420.353 Neighbor list builds = 112 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 : 745420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745420 -125.56073 -125.56073 -96.821674 46.888165 -55.343813 -282.00937 -125.56073 0 745500 -125.56367 -125.56367 0.57451253 0.10342929 4.6416206 -3.0215123 -125.56367 0 745600 -125.56373 -125.56373 -0.082720664 0.14074193 -0.11940185 -0.26950207 -125.56373 0 745700 -125.56373 -125.56373 -0.0070422301 0.11062651 -0.018906838 -0.11284636 -125.56373 0 745800 -125.56373 -125.56373 -0.21309044 0.024689734 -0.47351883 -0.19044223 -125.56373 0 745900 -125.56373 -125.56373 -0.080775491 -0.20971458 0.01459447 -0.047206366 -125.56373 0 746000 -125.56373 -125.56373 -0.052244009 0.025365321 -0.11672566 -0.065371693 -125.56373 0 746100 -125.56373 -125.56373 -0.039935514 -0.075189248 0.003068074 -0.047685369 -125.56373 0 746200 -125.56373 -125.56373 0.00052540076 0.0025409002 -0.0042491028 0.0032844049 -125.56373 0 746300 -125.56373 -125.56373 2.5429628e-05 1.7823908e-05 3.4220421e-05 2.4244553e-05 -125.56373 0 746301 -125.56373 -125.56373 -5.4233755e-08 -4.4804122e-07 -2.6537502e-07 5.5071498e-07 -125.56373 0 Loop time of 3.05345 on 1 procs for 881 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.560725961 -125.563732279 -125.563732279 Force two-norm initial, final = 0.73523 6.47811e-09 Force max component initial, final = 0.696176 1.35956e-09 Final line search alpha, max atom move = 1 1.35956e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.465 | 2.465 | 2.465 | 0.0 | 80.73 Neigh | 0.17461 | 0.17461 | 0.17461 | 0.0 | 5.72 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 4.42 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.04 Other | | 0.2772 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746301 -125.61533 -125.61533 -109.41519 54.119611 -67.107953 -315.25723 -125.61533 0 746400 -125.61901 -125.61901 -1.6500502 -2.0664651 -0.94884612 -1.9348393 -125.61901 0 746500 -125.61905 -125.61905 0.054562237 0.25682322 0.030508914 -0.12364543 -125.61905 0 746600 -125.61905 -125.61905 0.00098003614 -0.0038325741 0.031223118 -0.024450436 -125.61905 0 746700 -125.61905 -125.61905 0.00054368969 0.00054588968 0.00082476854 0.00026041085 -125.61905 0 746800 -125.61905 -125.61905 -8.5914267e-07 3.081816e-06 -4.6125284e-07 -5.1979911e-06 -125.61905 0 746879 -125.61905 -125.61905 1.9169761e-06 2.8266165e-06 2.1163277e-06 8.0798398e-07 -125.61905 0 Loop time of 2.18054 on 1 procs for 578 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.61533026 -125.619052292 -125.619052292 Force two-norm initial, final = 0.824421 8.97209e-09 Force max component initial, final = 0.778021 6.97266e-09 Final line search alpha, max atom move = 1 6.97266e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5682 | 1.5682 | 1.5682 | 0.0 | 71.92 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 11.28 Comm | 0.08812 | 0.08812 | 0.08812 | 0.0 | 4.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.2773 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48793 ave 48793 max 48793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48793 Ave neighs/atom = 420.629 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 : 746879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746879 -125.67153 -125.67153 -105.80193 64.654232 -72.758612 -309.3014 -125.67153 0 746900 -125.67482 -125.67482 6.3566638 6.0651121 -0.67805788 13.682937 -125.67482 0 747000 -125.67525 -125.67525 -1.9130215 -5.6664958 0.11573175 -0.18830038 -125.67525 0 747100 -125.67528 -125.67528 -1.0042194 -0.033484233 -2.8105248 -0.16864915 -125.67528 0 747200 -125.67529 -125.67529 -0.78662211 -1.1543817 -0.33563745 -0.86984717 -125.67529 0 747300 -125.67529 -125.67529 0.27009682 0.168018 0.46372695 0.1785455 -125.67529 0 747400 -125.67529 -125.67529 0.013261352 0.012623959 0.050636727 -0.02347663 -125.67529 0 747500 -125.67529 -125.67529 0.0029493559 0.0091495393 -0.011939259 0.011637787 -125.67529 0 747600 -125.67529 -125.67529 -0.026849328 -0.027565879 -0.024679993 -0.028302113 -125.67529 0 747700 -125.67529 -125.67529 1.2621085e-05 2.4674639e-05 1.4833174e-05 -1.6445559e-06 -125.67529 0 747800 -125.67529 -125.67529 -7.3301258e-08 -1.2960961e-07 3.3146801e-08 -1.2344096e-07 -125.67529 0 747816 -125.67529 -125.67529 6.5309753e-10 4.5225371e-09 1.0652786e-09 -3.6285231e-09 -125.67529 0 Loop time of 3.34303 on 1 procs for 937 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.671532852 -125.675286235 -125.675286235 Force two-norm initial, final = 0.818306 2.04133e-11 Force max component initial, final = 0.76307 1.11522e-11 Final line search alpha, max atom move = 1 1.11522e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4746 | 2.4746 | 2.4746 | 0.0 | 74.02 Neigh | 0.32045 | 0.32045 | 0.32045 | 0.0 | 9.59 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 3.79 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.04 Other | | 0.4197 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48834 ave 48834 max 48834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48834 Ave neighs/atom = 420.983 Neighbor list builds = 149 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747816 -125.72178 -125.72178 -94.530972 69.604312 -78.020963 -275.17626 -125.72178 0 747900 -125.72465 -125.72465 -3.882529 -8.1739103 -2.9573668 -0.51631005 -125.72465 0 748000 -125.72472 -125.72472 0.88793615 1.2822441 1.1622161 0.21934824 -125.72472 0 748100 -125.72472 -125.72472 0.23168207 0.093512087 0.41189471 0.18963943 -125.72472 0 748200 -125.72472 -125.72472 0.0019591086 0.0010804257 -0.0021674993 0.0069643994 -125.72472 0 748300 -125.72472 -125.72472 0.00080467236 0.00045404338 0.0016068418 0.00035313187 -125.72472 0 748400 -125.72472 -125.72472 2.6316619e-06 4.6183069e-06 4.3165224e-06 -1.0398435e-06 -125.72472 0 748500 -125.72472 -125.72472 2.2960555e-07 -6.5484265e-07 -1.6138981e-07 1.5050491e-06 -125.72472 0 748599 -125.72472 -125.72472 4.2237443e-10 -4.5439795e-10 -1.1520451e-09 2.8735663e-09 -125.72472 0 Loop time of 2.79087 on 1 procs for 783 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 = -125.721780788 -125.724722056 -125.724722056 Force two-norm initial, final = 0.741876 1.60612e-11 Force max component initial, final = 0.678668 7.08757e-12 Final line search alpha, max atom move = 1 7.08757e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1864 | 2.1864 | 2.1864 | 0.0 | 78.34 Neigh | 0.19167 | 0.19167 | 0.19167 | 0.0 | 6.87 Comm | 0.071918 | 0.071918 | 0.071918 | 0.0 | 2.58 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.60 Other | | 0.3239 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48859 ave 48859 max 48859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48859 Ave neighs/atom = 421.198 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748599 -125.75566 -125.75566 -61.127188 73.650692 -77.157914 -179.87434 -125.75566 0 748600 -125.75574 -125.75574 34.729757 69.839757 18.55746 15.792056 -125.75574 0 748700 -125.75694 -125.75694 -0.91868326 1.6754578 -0.74779773 -3.6837099 -125.75694 0 748800 -125.75696 -125.75696 0.13742321 -0.10240828 0.13488916 0.37978875 -125.75696 0 748900 -125.75696 -125.75696 -0.433687 -0.61416399 0.0086289399 -0.69552594 -125.75696 0 749000 -125.75696 -125.75696 -0.003056095 -0.0028664392 0.0032966963 -0.009598542 -125.75696 0 749100 -125.75696 -125.75696 0.0075596307 0.009620728 0.0072080278 0.0058501363 -125.75696 0 749200 -125.75696 -125.75696 8.6146658e-06 6.1401015e-06 1.0993324e-05 8.7105723e-06 -125.75696 0 749263 -125.75696 -125.75696 -1.4109804e-06 -4.8809463e-06 -3.7433866e-06 4.3913917e-06 -125.75696 0 Loop time of 2.26813 on 1 procs for 664 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.755661454 -125.756956069 -125.756956069 Force two-norm initial, final = 0.525615 1.93907e-08 Force max component initial, final = 0.443504 1.20303e-08 Final line search alpha, max atom move = 1 1.20303e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7715 | 1.7715 | 1.7715 | 0.0 | 78.10 Neigh | 0.11034 | 0.11034 | 0.11034 | 0.0 | 4.86 Comm | 0.085099 | 0.085099 | 0.085099 | 0.0 | 3.75 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.3001 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 749263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749263 -125.76138 -125.76138 -7.5321462 74.468425 -68.172587 -28.892277 -125.76138 0 749300 -125.76144 -125.76144 1.8724686 -0.98476751 7.1021257 -0.49995245 -125.76144 0 749400 -125.76144 -125.76144 -0.049836572 -0.0603372 -0.057546419 -0.031626099 -125.76144 0 749470 -125.76144 -125.76144 -0.005020956 0.0013901755 -0.0020396876 -0.014413356 -125.76144 0 Loop time of 0.728446 on 1 procs for 207 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 = -125.761384871 -125.761442226 -125.761442226 Force two-norm initial, final = 0.259409 5.75215e-05 Force max component initial, final = 0.183581 3.55327e-05 Final line search alpha, max atom move = 1 3.55327e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50717 | 0.50717 | 0.50717 | 0.0 | 69.62 Neigh | 0.04752 | 0.04752 | 0.04752 | 0.0 | 6.52 Comm | 0.062697 | 0.062697 | 0.062697 | 0.0 | 8.61 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.04 Other | | 0.1107 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749470 -125.73171 -125.73171 60.147878 67.478038 -51.882073 164.84767 -125.73171 0 749500 -125.73262 -125.73262 3.7759242 4.792516 -11.705601 18.240857 -125.73262 0 749600 -125.73269 -125.73269 0.45775057 1.3139856 0.73123849 -0.67197241 -125.73269 0 749700 -125.7327 -125.7327 0.22302802 -0.33308135 0.15120061 0.85096479 -125.7327 0 749800 -125.7327 -125.7327 -0.54445569 -0.45446422 -0.56180697 -0.61709586 -125.7327 0 749900 -125.7327 -125.7327 -0.0029665964 -0.003342131 -0.00069464073 -0.0048630174 -125.7327 0 750000 -125.7327 -125.7327 0.0045166779 0.0073544951 0.0033515412 0.0028439975 -125.7327 0 750100 -125.7327 -125.7327 -0.0003061391 -0.00036078353 -0.00073120153 0.00017356776 -125.7327 0 750200 -125.7327 -125.7327 -1.6300553e-06 -2.4212458e-06 -2.5101261e-06 4.1206148e-08 -125.7327 0 750300 -125.7327 -125.7327 -6.8305821e-09 -6.7685257e-09 -6.0725711e-09 -7.6506496e-09 -125.7327 0 750339 -125.7327 -125.7327 -1.6689269e-09 2.5769787e-10 -1.4575488e-09 -3.8069298e-09 -125.7327 0 Loop time of 3.00222 on 1 procs for 869 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.731712827 -125.732696749 -125.732696749 Force two-norm initial, final = 0.466905 1.09334e-11 Force max component initial, final = 0.406377 9.38439e-12 Final line search alpha, max atom move = 1 9.38439e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.336 | 2.336 | 2.336 | 0.0 | 77.81 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 5.72 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 4.78 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.04 Other | | 0.3496 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750339 -125.66965 -125.66965 126.68495 53.580145 -32.956021 359.43072 -125.66965 0 750400 -125.67386 -125.67386 -1.5214971 -1.8637748 -2.2449742 -0.45574223 -125.67386 0 750500 -125.674 -125.674 -2.0082587 -3.9560273 -2.4825583 0.41380946 -125.674 0 750600 -125.674 -125.674 -0.25790478 -0.49416336 0.64810738 -0.92765835 -125.674 0 750700 -125.674 -125.674 0.62210138 1.0807482 0.26698709 0.51856889 -125.674 0 750800 -125.67401 -125.67401 -0.075812849 -0.098749969 -0.11798764 -0.010700941 -125.67401 0 750900 -125.67401 -125.67401 -0.029629236 -0.037344073 -0.03969393 -0.011849704 -125.67401 0 751000 -125.67401 -125.67401 -0.024859174 -0.010541265 -0.022787734 -0.041248524 -125.67401 0 751100 -125.67401 -125.67401 -0.0060126276 -0.0017476364 -0.0063589753 -0.0099312712 -125.67401 0 751200 -125.67401 -125.67401 -1.6261372e-05 0.00025955319 -0.00026438226 -4.3955042e-05 -125.67401 0 751300 -125.67401 -125.67401 3.6775991e-07 2.0249989e-06 4.4344562e-06 -5.3561754e-06 -125.67401 0 751326 -125.67401 -125.67401 8.0318746e-10 -1.1027526e-07 1.5217845e-08 9.746698e-08 -125.67401 0 Loop time of 3.48399 on 1 procs for 987 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.669648586 -125.674005449 -125.674005449 Force two-norm initial, final = 0.922369 4.39287e-10 Force max component initial, final = 0.886192 2.71984e-10 Final line search alpha, max atom move = 1 2.71984e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7739 | 2.7739 | 2.7739 | 0.0 | 79.62 Neigh | 0.25437 | 0.25437 | 0.25437 | 0.0 | 7.30 Comm | 0.12195 | 0.12195 | 0.12195 | 0.0 | 3.50 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.04 Other | | 0.332 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751326 -125.58717 -125.58717 175.94939 32.777325 -13.565925 508.63677 -125.58717 0 751400 -125.59507 -125.59507 1.7420278 3.7179453 5.4007677 -3.8926296 -125.59507 0 751500 -125.59538 -125.59538 -5.2168478 -4.516026 -4.1748067 -6.9597108 -125.59538 0 751600 -125.59539 -125.59539 -0.15881069 -0.39037346 -0.2773332 0.19127458 -125.59539 0 751700 -125.59539 -125.59539 -0.31491844 -0.28132558 -0.59823087 -0.065198881 -125.59539 0 751800 -125.59539 -125.59539 -0.015714368 0.015411434 -0.061556823 -0.0009977165 -125.59539 0 751900 -125.59539 -125.59539 3.1518223e-05 3.3568512e-06 4.6334416e-05 4.4863401e-05 -125.59539 0 752000 -125.59539 -125.59539 4.9212314e-07 7.8839964e-07 2.2316818e-08 6.6565295e-07 -125.59539 0 752036 -125.59539 -125.59539 1.1528093e-11 -3.757262e-10 2.3142089e-09 -1.9038984e-09 -125.59539 0 Loop time of 2.67184 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.58717465 -125.595388999 -125.595388999 Force two-norm initial, final = 1.28916 1.43264e-10 Force max component initial, final = 1.25447 3.25025e-11 Final line search alpha, max atom move = 1 3.25025e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9566 | 1.9566 | 1.9566 | 0.0 | 73.23 Neigh | 0.37243 | 0.37243 | 0.37243 | 0.0 | 13.94 Comm | 0.099094 | 0.099094 | 0.099094 | 0.0 | 3.71 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.2425 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 166 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752036 -125.49774 -125.49774 195.90506 7.655798 -0.54197825 580.60135 -125.49774 0 752100 -125.50797 -125.50797 -18.71314 -32.939043 -40.186185 16.985809 -125.50797 0 752200 -125.50819 -125.50819 1.378543 0.78312478 -0.80847135 4.1609756 -125.50819 0 752300 -125.5082 -125.5082 -1.3047691 -0.87987309 -0.49292847 -2.5415056 -125.5082 0 752400 -125.5082 -125.5082 -0.023582588 -0.0042051257 -0.007065489 -0.059477149 -125.5082 0 752500 -125.5082 -125.5082 0.023337246 -0.06263398 0.067955197 0.06469052 -125.5082 0 752600 -125.5082 -125.5082 0.00067537791 -0.0008943284 0.0020916713 0.0008287908 -125.5082 0 752700 -125.5082 -125.5082 3.3042239e-05 -0.0003360913 0.00045531194 -2.0093921e-05 -125.5082 0 752800 -125.5082 -125.5082 1.1226875e-06 1.1435524e-06 9.8200117e-07 1.2425088e-06 -125.5082 0 752900 -125.5082 -125.5082 -1.8751203e-09 -2.1918965e-09 -6.4898815e-10 -2.7844764e-09 -125.5082 0 753000 -125.5082 -125.5082 4.4064517e-09 -2.6027231e-09 8.788111e-09 7.0339671e-09 -125.5082 0 753100 -125.5082 -125.5082 4.3897415e-10 -3.5621724e-10 3.3823072e-10 1.334909e-09 -125.5082 0 Loop time of 3.77228 on 1 procs for 1064 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 = -125.497744637 -125.508198692 -125.508198692 Force two-norm initial, final = 1.46871 3.73087e-12 Force max component initial, final = 1.43259 3.29354e-12 Final line search alpha, max atom move = 1 3.29354e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9069 | 2.9069 | 2.9069 | 0.0 | 77.06 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 7.96 Comm | 0.14611 | 0.14611 | 0.14611 | 0.0 | 3.87 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.04 Other | | 0.4172 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753100 -125.41062 -125.41062 199.22745 -7.7782947 6.8920292 598.56861 -125.41062 0 753200 -125.42124 -125.42124 -5.8675371 -10.681581 -11.137679 4.2166491 -125.42124 0 753300 -125.4214 -125.4214 -0.5752347 -0.41692695 -0.79937186 -0.5094053 -125.4214 0 753400 -125.4214 -125.4214 0.2988042 0.49873365 0.035844449 0.3618345 -125.4214 0 753500 -125.4214 -125.4214 -0.40293843 0.37959947 -0.51264451 -1.0757703 -125.4214 0 753600 -125.4214 -125.4214 -0.11033689 -0.20155577 -0.041430817 -0.088024076 -125.4214 0 753700 -125.4214 -125.4214 -0.01754147 -0.036141568 -0.014242956 -0.0022398841 -125.4214 0 753800 -125.4214 -125.4214 -0.047914814 -0.064287411 -0.013878911 -0.06557812 -125.4214 0 753900 -125.4214 -125.4214 7.1840583e-05 0.0010669391 0.00040119029 -0.0012526076 -125.4214 0 754000 -125.4214 -125.4214 2.627115e-05 -2.0422868e-05 -0.00014615398 0.0002453903 -125.4214 0 754100 -125.4214 -125.4214 2.7373853e-07 2.0958338e-07 4.7650104e-07 1.3513116e-07 -125.4214 0 754200 -125.4214 -125.4214 -5.9792917e-08 -5.7724653e-08 -6.7699448e-08 -5.3954649e-08 -125.4214 0 754300 -125.4214 -125.4214 -8.1776678e-10 -6.6069346e-10 -1.5748398e-09 -2.1776712e-10 -125.4214 0 754314 -125.4214 -125.4214 -1.2044004e-09 -1.0190223e-09 -5.5755912e-10 -2.0366198e-09 -125.4214 0 Loop time of 4.28637 on 1 procs for 1214 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.41062021 -125.421401025 -125.421401025 Force two-norm initial, final = 1.51377 6.53371e-12 Force max component initial, final = 1.47769 5.02751e-12 Final line search alpha, max atom move = 1 5.02751e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4227 | 3.4227 | 3.4227 | 0.0 | 79.85 Neigh | 0.24248 | 0.24248 | 0.24248 | 0.0 | 5.66 Comm | 0.17168 | 0.17168 | 0.17168 | 0.0 | 4.01 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.04 Other | | 0.4474 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48649 ave 48649 max 48649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48649 Ave neighs/atom = 419.388 Neighbor list builds = 133 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 : 754314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754314 -125.33068 -125.33068 187.80497 -19.994485 11.679288 571.73011 -125.33068 0 754400 -125.3403 -125.3403 0.66310877 -8.3057806 -2.4573362 12.752443 -125.3403 0 754500 -125.3404 -125.3404 1.5677999 0.036369442 3.1506088 1.5164214 -125.3404 0 754600 -125.3404 -125.3404 0.39098328 0.19359612 1.0652887 -0.085934969 -125.3404 0 754700 -125.3404 -125.3404 0.14657975 -0.025561364 0.18834763 0.27695299 -125.3404 0 754800 -125.3404 -125.3404 0.14444541 0.31622969 -0.077430731 0.19453726 -125.3404 0 754900 -125.3404 -125.3404 0.048994751 0.095394011 -0.011317275 0.062907518 -125.3404 0 755000 -125.3404 -125.3404 0.019132252 0.035024119 -0.00030426162 0.022676899 -125.3404 0 755100 -125.3404 -125.3404 0.00039251305 0.00047064096 0.00036422946 0.00034266873 -125.3404 0 755200 -125.3404 -125.3404 -1.7781317e-09 2.1773371e-08 -2.4942781e-08 -2.1649848e-09 -125.3404 0 755264 -125.3404 -125.3404 1.5760241e-09 4.3926289e-09 -1.5729192e-09 1.9083626e-09 -125.3404 0 Loop time of 3.99475 on 1 procs for 950 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.33068114 -125.34040389 -125.34040389 Force two-norm initial, final = 1.44658 1.55042e-11 Force max component initial, final = 1.41219 1.08568e-11 Final line search alpha, max atom move = 1 1.08568e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5256 | 2.5256 | 2.5256 | 0.0 | 63.22 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 6.67 Comm | 0.32469 | 0.32469 | 0.32469 | 0.0 | 8.13 Output | 0.0056245 | 0.0056245 | 0.0056245 | 0.0 | 0.14 Modify | 0.077112 | 0.077112 | 0.077112 | 0.0 | 1.93 Other | | 0.7951 | | | 19.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755264 -125.31742 -125.31742 49.189077 11.68091 -15.316313 151.20263 -125.31742 0 755300 -125.31808 -125.31808 -2.6492151 -4.5722475 -1.874518 -1.5008797 -125.31808 0 755400 -125.31814 -125.31814 -0.51624886 -0.89476433 -0.38223527 -0.27174697 -125.31814 0 755500 -125.31814 -125.31814 -0.60016509 -1.1143619 -0.87243652 0.18630312 -125.31814 0 755600 -125.31814 -125.31814 -0.19755484 -0.1897641 -0.11921551 -0.2836849 -125.31814 0 755700 -125.31814 -125.31814 -0.077966481 -0.08276975 -0.060578674 -0.090551018 -125.31814 0 755800 -125.31814 -125.31814 -6.5077418e-05 -0.00059281939 0.00066422892 -0.00026664178 -125.31814 0 755900 -125.31814 -125.31814 -3.0005546e-06 -1.1467159e-05 3.8405931e-06 -1.3750981e-06 -125.31814 0 756000 -125.31814 -125.31814 1.2547881e-07 1.2795931e-07 1.3387726e-07 1.1459985e-07 -125.31814 0 756100 -125.31814 -125.31814 4.562046e-09 5.3425406e-09 3.9636602e-09 4.3799374e-09 -125.31814 0 756168 -125.31814 -125.31814 -1.6351361e-09 -1.9093768e-09 -6.0139203e-10 -2.3946394e-09 -125.31814 0 Loop time of 2.48454 on 1 procs for 904 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 = -125.317417318 -125.3181416 -125.3181416 Force two-norm initial, final = 0.384949 9.64771e-12 Force max component initial, final = 0.373673 5.91791e-12 Final line search alpha, max atom move = 1 5.91791e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8505 | 1.8505 | 1.8505 | 0.0 | 74.48 Neigh | 0.19086 | 0.19086 | 0.19086 | 0.0 | 7.68 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 5.50 Output | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.08 Modify | 0.0029242 | 0.0029242 | 0.0029242 | 0.0 | 0.12 Other | | 0.3017 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 756168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756168 -125.2377 -125.2377 171.82241 -22.551643 8.0112428 530.00763 -125.2377 0 756200 -125.2453 -125.2453 9.1564503 16.722735 6.4762786 4.2703379 -125.2453 0 756300 -125.24586 -125.24586 -1.0623261 -0.91531397 -1.5490169 -0.72264749 -125.24586 0 756400 -125.24586 -125.24586 -0.29493198 -0.041346278 0.23084757 -1.0742972 -125.24586 0 756500 -125.24586 -125.24586 -0.14713743 -0.49649343 0.10706927 -0.051988133 -125.24586 0 756600 -125.24586 -125.24586 -0.010612755 -0.01713908 0.0011353262 -0.015834511 -125.24586 0 756700 -125.24586 -125.24586 -0.0021395101 -0.0023112165 0.00056966102 -0.0046769747 -125.24586 0 756800 -125.24586 -125.24586 -0.0016346889 -0.0022711685 -0.002839395 0.00020649667 -125.24586 0 756900 -125.24586 -125.24586 9.1228073e-08 1.3468689e-06 1.4304384e-06 -2.5036231e-06 -125.24586 0 757000 -125.24586 -125.24586 -2.1301004e-09 -6.5080643e-09 2.6042563e-09 -2.4864931e-09 -125.24586 0 757003 -125.24586 -125.24586 6.9068652e-10 5.3337163e-10 7.4529366e-10 7.9339427e-10 -125.24586 0 Loop time of 2.13887 on 1 procs for 835 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 = -125.237703838 -125.245863936 -125.245863936 Force two-norm initial, final = 1.34051 5.58875e-12 Force max component initial, final = 1.31003 1.96101e-12 Final line search alpha, max atom move = 1 1.96101e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 81.75 Neigh | 0.093813 | 0.093813 | 0.093813 | 0.0 | 4.39 Comm | 0.06055 | 0.06055 | 0.06055 | 0.0 | 2.83 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.2348 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757003 -125.17793 -125.17793 144.55796 -29.407492 9.4908858 453.59049 -125.17793 0 757100 -125.18393 -125.18393 -0.98935537 -1.4347808 -1.3723117 -0.16097366 -125.18393 0 757200 -125.18403 -125.18403 -0.02796269 0.67439536 -1.0316642 0.27338079 -125.18403 0 757300 -125.18403 -125.18403 -0.82473708 -1.5344699 0.62488775 -1.5646291 -125.18403 0 757400 -125.18403 -125.18403 -0.070572642 -0.043338561 -0.035479175 -0.13290019 -125.18403 0 757500 -125.18403 -125.18403 0.049373857 0.016735762 0.098587992 0.032797816 -125.18403 0 757600 -125.18403 -125.18403 0.023330858 0.056118904 -0.0060351424 0.019908811 -125.18403 0 757700 -125.18403 -125.18403 0.0083365388 0.004781809 0.017305193 0.0029226139 -125.18403 0 757800 -125.18403 -125.18403 -1.6132501e-05 -1.7491411e-05 -1.4239237e-05 -1.6666854e-05 -125.18403 0 757868 -125.18403 -125.18403 -3.2331154e-09 1.7579703e-09 5.7911284e-09 -1.7248445e-08 -125.18403 0 Loop time of 1.72787 on 1 procs for 865 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 = -125.177927847 -125.18402729 -125.18402729 Force two-norm initial, final = 1.14917 4.83769e-11 Force max component initial, final = 1.12172 4.26545e-11 Final line search alpha, max atom move = 1 4.26545e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 75.43 Neigh | 0.1802 | 0.1802 | 0.1802 | 0.0 | 10.43 Comm | 0.072221 | 0.072221 | 0.072221 | 0.0 | 4.18 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.1709 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 95 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 : 757868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757868 -125.12829 -125.12829 120.36149 -27.739768 8.1310261 380.69322 -125.12829 0 757900 -125.13234 -125.13234 26.163316 93.809622 6.16751 -21.487183 -125.13234 0 758000 -125.13261 -125.13261 -1.2656403 -2.0214394 -1.3824458 -0.39303561 -125.13261 0 758100 -125.13262 -125.13262 0.23352031 0.86452147 -0.20919274 0.045232211 -125.13262 0 758200 -125.13262 -125.13262 -0.24899182 -0.4477756 0.057699145 -0.35689902 -125.13262 0 758300 -125.13262 -125.13262 -0.33767565 -0.29960608 -0.40658324 -0.30683763 -125.13262 0 758400 -125.13262 -125.13262 0.026149025 -0.009793145 -0.0074924835 0.095732705 -125.13262 0 758500 -125.13262 -125.13262 -0.037177725 -0.05045941 -0.044608124 -0.016465641 -125.13262 0 758600 -125.13262 -125.13262 0.028512973 0.0083649019 0.085356524 -0.0081825055 -125.13262 0 758700 -125.13262 -125.13262 0.0004780694 0.0031513972 -0.00088326221 -0.00083392677 -125.13262 0 758800 -125.13262 -125.13262 -1.0018532e-05 4.054407e-05 -2.6356867e-05 -4.4242799e-05 -125.13262 0 758900 -125.13262 -125.13262 -1.3063655e-08 6.437239e-07 -1.4406096e-06 7.5769469e-07 -125.13262 0 758911 -125.13262 -125.13262 2.2375712e-09 -1.1088286e-07 2.4699098e-07 -1.293954e-07 -125.13262 0 Loop time of 2.03267 on 1 procs for 1043 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 = -125.128289679 -125.132617316 -125.132617316 Force two-norm initial, final = 0.964932 1.21845e-09 Force max component initial, final = 0.94186 6.1128e-10 Final line search alpha, max atom move = 1 6.1128e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6353 | 1.6353 | 1.6353 | 0.0 | 80.45 Neigh | 0.13039 | 0.13039 | 0.13039 | 0.0 | 6.41 Comm | 0.068048 | 0.068048 | 0.068048 | 0.0 | 3.35 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.06 Other | | 0.1974 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 758911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758911 -125.08849 -125.08849 94.223966 -27.418862 5.6144115 304.47635 -125.08849 0 759000 -125.09128 -125.09128 1.6179819 13.956831 -8.2392757 -0.86360934 -125.09128 0 759100 -125.09132 -125.09132 0.10976056 0.22585572 0.10530315 -0.0018771939 -125.09132 0 759200 -125.09132 -125.09132 0.22703811 -0.10424347 0.21666287 0.56869494 -125.09132 0 759300 -125.09132 -125.09132 0.14135426 0.21935378 0.079184876 0.12552411 -125.09132 0 759400 -125.09132 -125.09132 0.14443991 0.19755714 0.10128831 0.13447427 -125.09132 0 759500 -125.09132 -125.09132 0.090500163 0.15402654 0.12894506 -0.011471114 -125.09132 0 759600 -125.09132 -125.09132 0.023123285 0.036433653 -0.0077861489 0.040722352 -125.09132 0 759700 -125.09132 -125.09132 0.0029286035 -0.012768295 0.020917788 0.00063631737 -125.09132 0 759800 -125.09132 -125.09132 0.00011405002 0.00024702953 0.00017972645 -8.4605941e-05 -125.09132 0 759900 -125.09132 -125.09132 3.0036149e-07 -2.5161824e-06 4.754929e-06 -1.3376621e-06 -125.09132 0 760000 -125.09132 -125.09132 9.4073238e-09 5.5224258e-08 2.6559591e-08 -5.3561878e-08 -125.09132 0 760100 -125.09132 -125.09132 -9.5211742e-09 -1.0457953e-08 -9.3771889e-09 -8.7283809e-09 -125.09132 0 760200 -125.09132 -125.09132 2.6782277e-09 6.5026787e-09 1.0994812e-09 4.3252309e-10 -125.09132 0 760255 -125.09132 -125.09132 7.8322717e-10 4.4617302e-09 -2.0509369e-09 -6.1111807e-11 -125.09132 0 Loop time of 2.88938 on 1 procs for 1344 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 = -125.08849468 -125.091320507 -125.091320507 Force two-norm initial, final = 0.772938 1.24572e-11 Force max component initial, final = 0.753581 1.10466e-11 Final line search alpha, max atom move = 1 1.10466e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3322 | 2.3322 | 2.3322 | 0.0 | 80.72 Neigh | 0.13103 | 0.13103 | 0.13103 | 0.0 | 4.53 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 4.37 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.05 Other | | 0.2978 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 123 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 : 760255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760255 -125.05813 -125.05813 72.723547 -21.092988 5.2503777 234.01325 -125.05813 0 760300 -125.05973 -125.05973 -7.0192277 -10.245601 1.2774673 -12.089549 -125.05973 0 760400 -125.0598 -125.0598 -0.7812657 -2.9362366 -1.0765734 1.669013 -125.0598 0 760500 -125.05981 -125.05981 -0.06053675 0.088814736 -0.087699583 -0.1827254 -125.05981 0 760600 -125.05981 -125.05981 0.15523917 0.31795486 0.012018204 0.13574444 -125.05981 0 760700 -125.05981 -125.05981 -0.050521255 -0.053406098 -0.026589839 -0.071567827 -125.05981 0 760800 -125.05981 -125.05981 0.0015488015 0.00054329283 0.0044796231 -0.0003765114 -125.05981 0 760900 -125.05981 -125.05981 9.8567836e-05 -0.00025546995 -0.00052202663 0.0010732001 -125.05981 0 761000 -125.05981 -125.05981 1.6904999e-07 9.7469074e-06 8.4016349e-06 -1.7641392e-05 -125.05981 0 761090 -125.05981 -125.05981 6.381648e-09 5.0436614e-09 1.2258517e-09 1.2875431e-08 -125.05981 0 Loop time of 2.27869 on 1 procs for 835 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.058126033 -125.059806087 -125.059806087 Force two-norm initial, final = 0.593997 4.5774e-11 Force max component initial, final = 0.579363 3.18767e-11 Final line search alpha, max atom move = 1 3.18767e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.797 | 1.797 | 1.797 | 0.0 | 78.86 Neigh | 0.16015 | 0.16015 | 0.16015 | 0.0 | 7.03 Comm | 0.068036 | 0.068036 | 0.068036 | 0.0 | 2.99 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.04 Other | | 0.2524 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 761090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761090 -125.03683 -125.03683 51.00806 -15.958521 4.7273595 164.25534 -125.03683 0 761100 -125.03748 -125.03748 -4.5110237 24.031454 -67.924023 30.359498 -125.03748 0 761200 -125.03766 -125.03766 -4.7576421 1.4476529 -9.7208842 -5.9996951 -125.03766 0 761300 -125.03767 -125.03767 -0.1990214 0.091914648 -1.1758423 0.48686346 -125.03767 0 761400 -125.03767 -125.03767 0.18130342 0.22100046 -0.058766846 0.38167665 -125.03767 0 761500 -125.03767 -125.03767 -0.028181135 0.063201889 0.011320511 -0.15906581 -125.03767 0 761600 -125.03767 -125.03767 0.05489784 0.010287925 0.055829246 0.09857635 -125.03767 0 761700 -125.03767 -125.03767 -0.011171728 -0.013513302 -0.008917801 -0.011084082 -125.03767 0 761800 -125.03767 -125.03767 -0.0048253838 -0.004910911 -0.0045613874 -0.0050038529 -125.03767 0 761858 -125.03767 -125.03767 4.9784341e-05 -1.7472878e-05 -5.1467513e-06 0.00017197265 -125.03767 0 Loop time of 2.28428 on 1 procs for 768 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 = -125.036829718 -125.037668055 -125.037668055 Force two-norm initial, final = 0.417228 5.21444e-07 Force max component initial, final = 0.406758 4.2587e-07 Final line search alpha, max atom move = 1 4.2587e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7653 | 1.7653 | 1.7653 | 0.0 | 77.28 Neigh | 0.19062 | 0.19062 | 0.19062 | 0.0 | 8.35 Comm | 0.075627 | 0.075627 | 0.075627 | 0.0 | 3.31 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.016954 | 0.016954 | 0.016954 | 0.0 | 0.74 Other | | 0.2356 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761858 -125.02428 -125.02428 29.853278 -9.0635692 2.2930853 96.330319 -125.02428 0 761900 -125.02455 -125.02455 -0.86475497 0.46310202 -3.8884131 0.8310462 -125.02455 0 762000 -125.02457 -125.02457 0.79251579 1.2969077 0.38618532 0.69445437 -125.02457 0 762100 -125.02457 -125.02457 -0.25334565 -0.08253907 -0.23037446 -0.44712342 -125.02457 0 762200 -125.02457 -125.02457 0.042430261 0.1648033 -0.019826021 -0.017686497 -125.02457 0 762300 -125.02457 -125.02457 -0.012307956 -0.020799793 0.031084975 -0.047209051 -125.02457 0 762400 -125.02457 -125.02457 -0.0047946735 -0.0021411387 -0.0054386214 -0.0068042604 -125.02457 0 762500 -125.02457 -125.02457 -0.0012434429 -0.0046343282 0.0032786817 -0.0023746821 -125.02457 0 762506 -125.02457 -125.02457 -0.014696649 -0.025332864 -0.0020075988 -0.016749484 -125.02457 0 Loop time of 1.85134 on 1 procs for 648 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 = -125.024277833 -125.024570739 -125.024570739 Force two-norm initial, final = 0.244591 7.78688e-05 Force max component initial, final = 0.238592 6.27516e-05 Final line search alpha, max atom move = 1 6.27516e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4751 | 1.4751 | 1.4751 | 0.0 | 79.68 Neigh | 0.10262 | 0.10262 | 0.10262 | 0.0 | 5.54 Comm | 0.094126 | 0.094126 | 0.094126 | 0.0 | 5.08 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.04 Other | | 0.1786 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 762506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762506 -125.0204 -125.0204 10.219995 -1.1273171 0.75396255 31.033339 -125.0204 0 762600 -125.02043 -125.02043 -0.42522896 -3.2362034 -0.064775425 2.0252919 -125.02043 0 762700 -125.02043 -125.02043 0.072864057 0.12133669 0.049607316 0.047648171 -125.02043 0 762800 -125.02043 -125.02043 0.062323597 0.10879175 0.030882712 0.047296329 -125.02043 0 762900 -125.02043 -125.02043 -0.0059907801 -0.0053268809 -0.0060574993 -0.0065879599 -125.02043 0 763000 -125.02043 -125.02043 -6.8427444e-05 -4.2683105e-05 -4.1391943e-05 -0.00012120728 -125.02043 0 763100 -125.02043 -125.02043 -9.2615638e-06 -4.4944755e-06 2.212968e-05 -4.5419896e-05 -125.02043 0 763200 -125.02043 -125.02043 -4.7869462e-07 -1.7829003e-07 -4.340239e-06 3.0824452e-06 -125.02043 0 763300 -125.02043 -125.02043 4.5083148e-09 1.2389526e-08 1.8966501e-09 -7.6123218e-10 -125.02043 0 763304 -125.02043 -125.02043 2.091638e-08 -1.2062068e-08 1.3653882e-08 6.1157325e-08 -125.02043 0 Loop time of 2.16623 on 1 procs for 798 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 = -125.020396271 -125.020426787 -125.020426787 Force two-norm initial, final = 0.07848 1.58757e-10 Force max component initial, final = 0.0768716 1.51491e-10 Final line search alpha, max atom move = 1 1.51491e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8461 | 1.8461 | 1.8461 | 0.0 | 85.22 Neigh | 0.054553 | 0.054553 | 0.054553 | 0.0 | 2.52 Comm | 0.055498 | 0.055498 | 0.055498 | 0.0 | 2.56 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.04 Other | | 0.209 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 763304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763304 -125.0251 -125.0251 -9.5617584 4.4945937 -0.27278043 -32.907089 -125.0251 0 763400 -125.02513 -125.02513 0.1005074 0.1490282 0.16074084 -0.0082468466 -125.02513 0 763500 -125.02513 -125.02513 0.011068171 0.022747871 0.0035474063 0.0069092348 -125.02513 0 763595 -125.02513 -125.02513 0.00032194426 0.00021487715 7.9508534e-06 0.00074300478 -125.02513 0 Loop time of 0.843311 on 1 procs for 291 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 = -125.0250959 -125.025131755 -125.025131755 Force two-norm initial, final = 0.0839572 6.17318e-06 Force max component initial, final = 0.0815159 1.84054e-06 Final line search alpha, max atom move = 1 1.84054e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63072 | 0.63072 | 0.63072 | 0.0 | 74.79 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 2.14 Comm | 0.062804 | 0.062804 | 0.062804 | 0.0 | 7.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.04 Other | | 0.1313 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 763595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763595 -125.0384 -125.0384 -29.711355 8.7917097 -2.1837595 -95.742015 -125.0384 0 763600 -125.03859 -125.03859 -40.712687 -22.208294 -25.49443 -74.435336 -125.03859 0 763700 -125.0387 -125.0387 -0.086180299 -1.9601542 0.80509841 0.89651485 -125.0387 0 763800 -125.0387 -125.0387 0.014926336 0.099330573 -0.11931114 0.064759577 -125.0387 0 763900 -125.0387 -125.0387 0.12072102 0.011252398 0.13639328 0.2145174 -125.0387 0 764000 -125.0387 -125.0387 0.02553294 0.038205784 0.01686385 0.021529185 -125.0387 0 764100 -125.0387 -125.0387 0.0025750833 0.005376907 -0.0082886041 0.010636947 -125.0387 0 764200 -125.0387 -125.0387 -0.0057810373 -0.0024953615 -0.011575654 -0.0032720964 -125.0387 0 764300 -125.0387 -125.0387 -0.00031072575 -0.00034683501 -0.00027745958 -0.00030788266 -125.0387 0 764400 -125.0387 -125.0387 -2.4647741e-06 -7.3013145e-05 1.2772183e-05 5.284664e-05 -125.0387 0 764500 -125.0387 -125.0387 -3.8205929e-07 -3.140553e-07 -2.7823249e-07 -5.5389009e-07 -125.0387 0 764600 -125.0387 -125.0387 2.651058e-08 9.6316697e-08 -3.7588418e-08 2.0803462e-08 -125.0387 0 764610 -125.0387 -125.0387 -2.4780166e-09 -4.6671398e-09 -1.2206842e-09 -1.5462258e-09 -125.0387 0 Loop time of 2.84629 on 1 procs for 1015 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 = -125.038399365 -125.038704686 -125.038704686 Force two-norm initial, final = 0.243042 2.33135e-11 Force max component initial, final = 0.237159 1.15595e-11 Final line search alpha, max atom move = 1 1.15595e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3166 | 2.3166 | 2.3166 | 0.0 | 81.39 Neigh | 0.07278 | 0.07278 | 0.07278 | 0.0 | 2.56 Comm | 0.065664 | 0.065664 | 0.065664 | 0.0 | 2.31 Output | 0.012865 | 0.012865 | 0.012865 | 0.0 | 0.45 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.04 Other | | 0.3773 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 764610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764610 -125.06051 -125.06051 -47.967197 15.875751 -3.6508382 -156.1265 -125.06051 0 764700 -125.06131 -125.06131 -0.014388109 4.3588548 -21.884844 17.482825 -125.06131 0 764800 -125.06134 -125.06134 -1.1328532 0.88129396 -1.5002554 -2.7795983 -125.06134 0 764900 -125.06134 -125.06134 -0.12431884 -0.20937603 -0.23832897 0.074748482 -125.06134 0 765000 -125.06134 -125.06134 -0.034671638 0.04063446 -0.052836506 -0.09181287 -125.06134 0 765100 -125.06134 -125.06134 0.0064963693 -0.040999876 -0.0084356986 0.068924682 -125.06134 0 765200 -125.06134 -125.06134 0.030955274 0.046914661 0.049401411 -0.0034502509 -125.06134 0 765300 -125.06134 -125.06134 0.0030081217 -0.017879937 -0.011096451 0.038000752 -125.06134 0 765400 -125.06134 -125.06134 -0.001083264 0.025829213 0.004885267 -0.033964272 -125.06134 0 765500 -125.06134 -125.06134 0.00017119571 0.00036571686 0.00019678406 -4.8913795e-05 -125.06134 0 765600 -125.06134 -125.06134 4.2063406e-06 8.0793269e-06 5.3070017e-06 -7.6730676e-07 -125.06134 0 765700 -125.06134 -125.06134 -2.8470152e-07 -1.0615363e-06 -1.6065748e-06 1.8140065e-06 -125.06134 0 765800 -125.06134 -125.06134 -1.6153346e-09 1.9789541e-09 5.2553858e-10 -7.3504965e-09 -125.06134 0 765832 -125.06134 -125.06134 -2.9842359e-10 1.5995253e-10 4.3328148e-10 -1.4885048e-09 -125.06134 0 Loop time of 3.65528 on 1 procs for 1222 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.06051245 -125.061343851 -125.061343851 Force two-norm initial, final = 0.39674 1.05872e-11 Force max component initial, final = 0.386694 3.68672e-12 Final line search alpha, max atom move = 1 3.68672e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8774 | 2.8774 | 2.8774 | 0.0 | 78.72 Neigh | 0.28349 | 0.28349 | 0.28349 | 0.0 | 7.76 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 3.18 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.04 Other | | 0.3763 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 147 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 : 765832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765832 -125.09173 -125.09173 -67.319872 17.26309 -3.2373672 -215.98534 -125.09173 0 765900 -125.0933 -125.0933 0.49404576 2.145484 0.14084913 -0.80419585 -125.0933 0 766000 -125.09336 -125.09336 0.04508398 0.033544807 0.098139234 0.0035678992 -125.09336 0 766100 -125.09336 -125.09336 -0.053663925 0.015798222 0.055836586 -0.23262658 -125.09336 0 766200 -125.09336 -125.09336 -0.019751615 -0.033069409 -0.032116969 0.0059315329 -125.09336 0 766300 -125.09336 -125.09336 -0.041882254 -0.052472072 -0.031453972 -0.041720717 -125.09336 0 766400 -125.09336 -125.09336 -0.004804662 -0.01239383 -0.0021868002 0.00016664418 -125.09336 0 766500 -125.09336 -125.09336 -0.0047465479 -0.0036427816 -0.0051253397 -0.0054715222 -125.09336 0 766530 -125.09336 -125.09336 -0.002417883 -0.0045646225 0.0039972872 -0.0066863137 -125.09336 0 Loop time of 2.11794 on 1 procs for 698 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 = -125.091733625 -125.093356343 -125.093356343 Force two-norm initial, final = 0.54772 2.54204e-05 Force max component initial, final = 0.534858 1.65577e-05 Final line search alpha, max atom move = 1 1.65577e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5826 | 1.5826 | 1.5826 | 0.0 | 74.72 Neigh | 0.22528 | 0.22528 | 0.22528 | 0.0 | 10.64 Comm | 0.075153 | 0.075153 | 0.075153 | 0.0 | 3.55 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.017078 | 0.017078 | 0.017078 | 0.0 | 0.81 Other | | 0.2177 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 766530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766530 -125.13241 -125.13241 -86.568938 21.366781 -6.0868723 -274.98672 -125.13241 0 766600 -125.13501 -125.13501 8.8823873 2.3217393 11.451336 12.874086 -125.13501 0 766700 -125.13509 -125.13509 -13.781316 -4.6634587 -16.476024 -20.204465 -125.13509 0 766800 -125.1351 -125.1351 0.56266098 0.22803373 1.1100529 0.34989626 -125.1351 0 766900 -125.1351 -125.1351 0.02045108 -0.017691584 0.050047288 0.028997535 -125.1351 0 767000 -125.1351 -125.1351 0.0038437006 0.0045514876 0.0054849404 0.0014946738 -125.1351 0 767100 -125.1351 -125.1351 -1.949834e-05 0.00035139025 -0.0003105702 -9.9315066e-05 -125.1351 0 767200 -125.1351 -125.1351 -5.1858682e-05 -2.5833486e-05 1.6717031e-05 -0.00014645959 -125.1351 0 767300 -125.1351 -125.1351 -7.4219947e-09 4.1595604e-08 4.649107e-08 -1.1035266e-07 -125.1351 0 767400 -125.1351 -125.1351 2.3639506e-08 -1.2977263e-08 3.6915169e-08 4.6980612e-08 -125.1351 0 767435 -125.1351 -125.1351 -5.4359267e-09 -1.2592261e-08 -2.2672064e-09 -1.4483132e-09 -125.1351 0 Loop time of 2.69845 on 1 procs for 905 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 = -125.132409898 -125.135096501 -125.135096501 Force two-norm initial, final = 0.697259 3.20743e-11 Force max component initial, final = 0.680798 3.11644e-11 Final line search alpha, max atom move = 1 3.11644e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1262 | 2.1262 | 2.1262 | 0.0 | 78.79 Neigh | 0.1743 | 0.1743 | 0.1743 | 0.0 | 6.46 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 4.86 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.2656 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 115 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 : 767435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767435 -125.18301 -125.18301 -104.08208 24.354189 -6.5635791 -330.03685 -125.18301 0 767500 -125.18678 -125.18678 -29.511586 10.118207 -30.905354 -67.747609 -125.18678 0 767600 -125.18697 -125.18697 0.030460181 -3.3216596 2.155333 1.2577071 -125.18697 0 767700 -125.18698 -125.18698 1.275296 -0.18733859 2.795292 1.2179347 -125.18698 0 767800 -125.18698 -125.18698 0.3051932 0.3179592 0.3197047 0.2779157 -125.18698 0 767900 -125.18698 -125.18698 -0.38630123 -0.58328286 -0.38907809 -0.18654274 -125.18698 0 768000 -125.18698 -125.18698 -0.0042666042 0.003411858 -0.017118637 0.00090696656 -125.18698 0 768100 -125.18698 -125.18698 0.0042972016 0.0052965468 0.0044364484 0.0031586095 -125.18698 0 768200 -125.18698 -125.18698 -0.00099646067 -0.0016238633 -0.0014215803 5.606157e-05 -125.18698 0 768300 -125.18698 -125.18698 -6.2388424e-09 3.5380199e-09 -1.9109117e-07 1.6883663e-07 -125.18698 0 768400 -125.18698 -125.18698 -2.0384915e-10 1.8506311e-09 5.4078357e-10 -3.0029621e-09 -125.18698 0 768454 -125.18698 -125.18698 -6.8683771e-10 3.3367073e-09 -3.2994333e-09 -2.0977871e-09 -125.18698 0 Loop time of 3.17645 on 1 procs for 1019 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 = -125.183006556 -125.186981885 -125.186981885 Force two-norm initial, final = 0.836735 1.35482e-11 Force max component initial, final = 0.816828 8.25471e-12 Final line search alpha, max atom move = 1 8.25471e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4899 | 2.4899 | 2.4899 | 0.0 | 78.39 Neigh | 0.29442 | 0.29442 | 0.29442 | 0.0 | 9.27 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 3.29 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.04 Other | | 0.2861 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768454 -125.24378 -125.24378 -123.59837 22.168684 -7.2349801 -385.7288 -125.24378 0 768500 -125.24904 -125.24904 -7.7064424 -17.819387 5.8400298 -11.139971 -125.24904 0 768600 -125.24929 -125.24929 -3.7546376 -2.2605757 -1.1177275 -7.8856096 -125.24929 0 768700 -125.2493 -125.2493 0.40225781 0.0091920079 1.1494146 0.04816688 -125.2493 0 768800 -125.2493 -125.2493 0.13940603 0.26318619 -0.0074356765 0.16246759 -125.2493 0 768900 -125.2493 -125.2493 0.011131906 0.016492461 0.0051342365 0.011769022 -125.2493 0 769000 -125.2493 -125.2493 -0.016129794 -0.0013178159 -0.030352579 -0.016718989 -125.2493 0 769024 -125.2493 -125.2493 0.00024073367 0.0019124227 0.00011001681 -0.0013002385 -125.2493 0 Loop time of 1.89129 on 1 procs for 570 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.24377744 -125.249296418 -125.249296418 Force two-norm initial, final = 0.976728 2.08956e-05 Force max component initial, final = 0.9543 4.72898e-06 Final line search alpha, max atom move = 1 4.72898e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2898 | 1.2898 | 1.2898 | 0.0 | 68.20 Neigh | 0.31633 | 0.31633 | 0.31633 | 0.0 | 16.73 Comm | 0.15604 | 0.15604 | 0.15604 | 0.0 | 8.25 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.03 Other | | 0.1284 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769024 -125.31476 -125.31476 -141.24312 18.397234 -7.0994817 -435.02711 -125.31476 0 769100 -125.32167 -125.32167 -3.3635049 -2.1585691 -1.3718579 -6.5600878 -125.32167 0 769200 -125.32195 -125.32195 0.29118635 0.44990187 0.55010847 -0.12645129 -125.32195 0 769300 -125.32195 -125.32195 0.25861004 0.067946363 0.44789653 0.25998723 -125.32195 0 769400 -125.32195 -125.32195 0.6905139 -0.074105354 1.0095507 1.1360964 -125.32195 0 769493 -125.32195 -125.32195 0.0020976905 -0.0024929959 -0.0021266024 0.01091267 -125.32195 0 Loop time of 1.60827 on 1 procs for 469 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 = -125.314758366 -125.321954866 -125.321954866 Force two-norm initial, final = 1.10071 3.56215e-05 Force max component initial, final = 1.07578 2.69866e-05 Final line search alpha, max atom move = 1 2.69866e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 68.96 Neigh | 0.32134 | 0.32134 | 0.32134 | 0.0 | 19.98 Comm | 0.069629 | 0.069629 | 0.069629 | 0.0 | 4.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.03 Other | | 0.1075 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 168 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769493 -125.39535 -125.39535 -155.86711 13.303798 -6.1282825 -474.77683 -125.39535 0 769500 -125.40117 -125.40117 -18.484207 -22.151148 -22.963184 -10.338288 -125.40117 0 769600 -125.4041 -125.4041 -0.5809472 -0.82720727 9.8146248 -10.730259 -125.4041 0 769700 -125.40412 -125.40412 -0.87617975 -1.0224983 -0.17366597 -1.4323749 -125.40412 0 769800 -125.40413 -125.40413 0.56222074 0.17511248 0.24759701 1.2639527 -125.40413 0 769900 -125.40413 -125.40413 0.068544107 0.046772641 0.11602691 0.042832772 -125.40413 0 770000 -125.40413 -125.40413 0.12917963 0.13046358 0.17566955 0.081405773 -125.40413 0 770100 -125.40413 -125.40413 0.087006662 0.080304251 0.11201675 0.068698985 -125.40413 0 770200 -125.40413 -125.40413 0.1476754 0.15992038 0.034520938 0.24858489 -125.40413 0 770300 -125.40413 -125.40413 0.048218251 0.051547291 0.069717927 0.023389535 -125.40413 0 770400 -125.40413 -125.40413 0.020854074 0.00037909022 0.038417985 0.023765146 -125.40413 0 770500 -125.40413 -125.40413 -0.0057563576 -0.0046575246 0.010348521 -0.022960069 -125.40413 0 770600 -125.40413 -125.40413 0.0063400867 0.010297532 -0.0049907944 0.013713522 -125.40413 0 770700 -125.40413 -125.40413 0.0010854521 0.0012772006 0.00052270259 0.0014564529 -125.40413 0 770800 -125.40413 -125.40413 -5.7817438e-05 -0.00022499485 -7.1063978e-05 0.00012260651 -125.40413 0 770900 -125.40413 -125.40413 -1.4569738e-08 -5.7315662e-07 -2.587658e-07 7.8821321e-07 -125.40413 0 771000 -125.40413 -125.40413 -8.3258393e-09 -6.0327272e-09 -2.8256705e-09 -1.611912e-08 -125.40413 0 771023 -125.40413 -125.40413 2.1730112e-09 2.504334e-09 1.3221966e-09 2.6925031e-09 -125.40413 0 Loop time of 4.38216 on 1 procs for 1530 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.395346085 -125.40412678 -125.40412678 Force two-norm initial, final = 1.20076 1.13044e-11 Force max component initial, final = 1.17348 6.65518e-12 Final line search alpha, max atom move = 1 6.65518e-12 Iterations, force evaluations = 1530 3060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5622 | 3.5622 | 3.5622 | 0.0 | 81.29 Neigh | 0.23992 | 0.23992 | 0.23992 | 0.0 | 5.47 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 2.92 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.40 Other | | 0.4341 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771023 -125.48343 -125.48343 -166.26191 4.1739645 -3.8718125 -499.08789 -125.48343 0 771100 -125.49313 -125.49313 1.7454195 0.37681269 -0.81048184 5.6699275 -125.49313 0 771200 -125.49331 -125.49331 -2.2245316 -2.6560633 -1.0375543 -2.9799773 -125.49331 0 771300 -125.49331 -125.49331 -0.32057093 2.247183 -1.366661 -1.8422348 -125.49331 0 771400 -125.49331 -125.49331 0.0076398864 0.027461093 0.031509384 -0.036050818 -125.49331 0 771500 -125.49331 -125.49331 -0.0014190277 -0.0016929665 -0.0010875246 -0.001476592 -125.49331 0 771540 -125.49331 -125.49331 -0.0012898864 -0.0036598469 0.00389058 -0.0041003922 -125.49331 0 Loop time of 1.75335 on 1 procs for 517 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 = -125.483432596 -125.493312351 -125.493312351 Force two-norm initial, final = 1.26188 1.68699e-05 Force max component initial, final = 1.2329 1.01298e-05 Final line search alpha, max atom move = 1 1.01298e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 68.24 Neigh | 0.34762 | 0.34762 | 0.34762 | 0.0 | 19.83 Comm | 0.092479 | 0.092479 | 0.092479 | 0.0 | 5.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.03 Other | | 0.1161 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 171 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771540 -125.57464 -125.57464 -167.98538 -11.416461 4.7150951 -497.25478 -125.57464 0 771600 -125.5842 -125.5842 2.016333 -3.0004221 -0.057823385 9.1072445 -125.5842 0 771700 -125.5846 -125.5846 2.3557998 4.6758614 5.4984399 -3.1069019 -125.5846 0 771800 -125.58463 -125.58463 0.29782262 -0.059830519 0.12606621 0.82723218 -125.58463 0 771900 -125.58463 -125.58463 -0.10258296 0.97915347 -0.12070783 -1.1661945 -125.58463 0 772000 -125.58463 -125.58463 0.055979735 0.23686607 -0.24503439 0.17610752 -125.58463 0 772022 -125.58463 -125.58463 -0.013054182 -0.017659808 0.011383807 -0.032886543 -125.58463 0 Loop time of 1.66738 on 1 procs for 482 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.574640303 -125.584630632 -125.584630632 Force two-norm initial, final = 1.25774 0.000120299 Force max component initial, final = 1.22769 8.12007e-05 Final line search alpha, max atom move = 1 8.12007e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 68.00 Neigh | 0.34982 | 0.34982 | 0.34982 | 0.0 | 20.98 Comm | 0.050557 | 0.050557 | 0.050557 | 0.0 | 3.03 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.03 Other | | 0.1325 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772022 -125.66149 -125.66149 -157.4057 -30.882026 15.251014 -456.58609 -125.66149 0 772100 -125.66978 -125.66978 -18.932607 -27.917712 -13.054373 -15.825735 -125.66978 0 772200 -125.67002 -125.67002 0.58770267 0.21670118 0.98887517 0.55753166 -125.67002 0 772300 -125.67002 -125.67002 0.0023025385 0.0074045115 0.057931779 -0.058428675 -125.67002 0 772400 -125.67002 -125.67002 -0.056362062 -0.12157568 -0.047973074 0.00046257127 -125.67002 0 772500 -125.67002 -125.67002 -0.012955606 -0.0014074241 0.040590715 -0.078050108 -125.67002 0 772600 -125.67002 -125.67002 0.00962755 0.01069506 0.012044117 0.0061434732 -125.67002 0 772700 -125.67002 -125.67002 0.0028630997 -0.016913278 -0.0089613952 0.034463972 -125.67002 0 772800 -125.67002 -125.67002 0.00052454925 0.0010585921 0.00057025067 -5.5195026e-05 -125.67002 0 772845 -125.67002 -125.67002 -0.00012282569 0.00054007713 -5.2324448e-05 -0.00085622975 -125.67002 0 Loop time of 2.63641 on 1 procs for 823 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.661491601 -125.670020751 -125.670020751 Force two-norm initial, final = 1.15789 2.53256e-06 Force max component initial, final = 1.12666 2.113e-06 Final line search alpha, max atom move = 1 2.113e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9662 | 1.9662 | 1.9662 | 0.0 | 74.58 Neigh | 0.34755 | 0.34755 | 0.34755 | 0.0 | 13.18 Comm | 0.081491 | 0.081491 | 0.081491 | 0.0 | 3.09 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.03 Other | | 0.24 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 173 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772845 -125.73303 -125.73303 -128.4092 -53.214059 31.87786 -363.89139 -125.73303 0 772900 -125.73815 -125.73815 -22.68009 -32.179647 -47.694492 11.833867 -125.73815 0 773000 -125.7384 -125.7384 -0.88935134 -6.3680738 2.9340079 0.76601186 -125.7384 0 773100 -125.7384 -125.7384 0.094132465 0.049708102 0.14370599 0.088983308 -125.7384 0 773200 -125.7384 -125.7384 0.016081423 0.013004284 0.022110313 0.013129672 -125.7384 0 773300 -125.7384 -125.7384 0.011219193 0.013337562 0.012764758 0.0075552596 -125.7384 0 773400 -125.7384 -125.7384 0.00013188294 0.00015100826 0.00019137938 5.3261173e-05 -125.7384 0 773500 -125.7384 -125.7384 7.9854598e-06 3.6970375e-05 1.8404637e-05 -3.1418633e-05 -125.7384 0 773600 -125.7384 -125.7384 -7.5166373e-08 -9.2979443e-07 -1.0219355e-06 1.7262308e-06 -125.7384 0 773681 -125.7384 -125.7384 4.2455155e-09 -3.3269251e-09 2.6055953e-09 1.3457876e-08 -125.7384 0 Loop time of 2.47982 on 1 procs for 836 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 = -125.733029187 -125.738401485 -125.738401485 Force two-norm initial, final = 0.933171 3.5854e-11 Force max component initial, final = 0.89749 3.31949e-11 Final line search alpha, max atom move = 1 3.31949e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9284 | 1.9284 | 1.9284 | 0.0 | 77.76 Neigh | 0.22623 | 0.22623 | 0.22623 | 0.0 | 9.12 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 4.20 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.013179 | 0.013179 | 0.013179 | 0.0 | 0.53 Other | | 0.2076 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773681 -125.77683 -125.77683 -77.383926 -71.728201 55.312217 -215.73579 -125.77683 0 773700 -125.77844 -125.77844 13.563313 17.848935 22.463096 0.37790896 -125.77844 0 773800 -125.77869 -125.77869 -0.43034157 -0.65693843 -0.97188005 0.33779377 -125.77869 0 773900 -125.77869 -125.77869 0.3730195 1.3211709 0.44963981 -0.65175224 -125.77869 0 774000 -125.77869 -125.77869 0.11842519 0.1254184 0.67338914 -0.44353196 -125.77869 0 774100 -125.77869 -125.77869 -0.0026522939 -0.0054512716 -0.012896943 0.010391333 -125.77869 0 774200 -125.77869 -125.77869 -0.0014021113 -0.0039335244 0.0013196495 -0.0015924589 -125.77869 0 774300 -125.77869 -125.77869 3.7685005e-05 -8.6508615e-05 0.00017149646 2.8067166e-05 -125.77869 0 774400 -125.77869 -125.77869 -6.8747987e-08 2.40224e-05 -1.0710993e-05 -1.3517651e-05 -125.77869 0 774407 -125.77869 -125.77869 -1.8827784e-07 -8.6217616e-07 2.4573595e-06 -2.1600169e-06 -125.77869 0 Loop time of 2.19003 on 1 procs for 726 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.77683212 -125.77869473 -125.77869473 Force two-norm initial, final = 0.589846 3.5452e-08 Force max component initial, final = 0.531886 6.31095e-09 Final line search alpha, max atom move = 1 6.31095e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7197 | 1.7197 | 1.7197 | 0.0 | 78.52 Neigh | 0.15665 | 0.15665 | 0.15665 | 0.0 | 7.15 Comm | 0.12682 | 0.12682 | 0.12682 | 0.0 | 5.79 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.04 Other | | 0.1858 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 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 : 774407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774407 -125.78559 -125.78559 -13.964682 -87.129571 78.941367 -33.705842 -125.78559 0 774500 -125.78567 -125.78567 0.00070797976 -0.28476876 0.028159405 0.25873329 -125.78567 0 774600 -125.78567 -125.78567 0.034933601 -0.085672819 0.04700622 0.1434674 -125.78567 0 774700 -125.78567 -125.78567 -0.18693822 -0.18776388 -0.0019988432 -0.37105194 -125.78567 0 774800 -125.78567 -125.78567 -0.13322046 -0.43421939 0.24682465 -0.21226664 -125.78567 0 774900 -125.78567 -125.78567 -0.070255933 0.015864139 -0.046571241 -0.1800607 -125.78567 0 775000 -125.78567 -125.78567 -0.028572826 -0.026472887 0.021697994 -0.080943586 -125.78567 0 775100 -125.78567 -125.78567 -0.0051039463 0.0029806065 -0.0034874069 -0.014805038 -125.78567 0 775200 -125.78567 -125.78567 -3.6498629e-05 -0.0001099175 4.1583122e-05 -4.1161507e-05 -125.78567 0 775300 -125.78567 -125.78567 -3.8367427e-06 -4.2479292e-06 -3.2116058e-06 -4.0506932e-06 -125.78567 0 775396 -125.78567 -125.78567 7.9231082e-09 2.1028389e-08 -2.4583804e-08 2.732474e-08 -125.78567 0 Loop time of 2.74574 on 1 procs for 989 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.785590892 -125.785667917 -125.785667917 Force two-norm initial, final = 0.302161 1.13216e-10 Force max component initial, final = 0.214767 6.73533e-11 Final line search alpha, max atom move = 1 6.73533e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2975 | 2.2975 | 2.2975 | 0.0 | 83.68 Neigh | 0.051751 | 0.051751 | 0.051751 | 0.0 | 1.88 Comm | 0.06673 | 0.06673 | 0.06673 | 0.0 | 2.43 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.04 Other | | 0.3284 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 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 : 775396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775396 -125.76201 -125.76201 43.637381 -96.02464 92.848483 134.0883 -125.76201 0 775400 -125.76213 -125.76213 -95.730236 -155.15783 -97.440817 -34.592066 -125.76213 0 775500 -125.76271 -125.76271 -0.39840908 -1.184976 0.033426372 -0.043677626 -125.76271 0 775600 -125.76272 -125.76272 0.26398245 -0.057294033 0.22696034 0.62228106 -125.76272 0 775700 -125.76272 -125.76272 0.015949198 -0.015860175 0.014714703 0.048993068 -125.76272 0 775730 -125.76272 -125.76272 0.0072157634 0.016301816 0.0035211165 0.0018243577 -125.76272 0 Loop time of 1.09996 on 1 procs for 334 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 = -125.762006376 -125.762716087 -125.762716087 Force two-norm initial, final = 0.472953 5.80508e-05 Force max component initial, final = 0.330504 4.01939e-05 Final line search alpha, max atom move = 1 4.01939e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73378 | 0.73378 | 0.73378 | 0.0 | 66.71 Neigh | 0.19782 | 0.19782 | 0.19782 | 0.0 | 17.98 Comm | 0.09147 | 0.09147 | 0.09147 | 0.0 | 8.32 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.03 Other | | 0.07639 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 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 : 775730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775730 -125.7172 -125.7172 88.595187 -89.444714 99.354813 255.87546 -125.7172 0 775800 -125.71953 -125.71953 3.094777 0.041142748 6.9148825 2.3283058 -125.71953 0 775900 -125.71957 -125.71957 0.55243665 -1.7580235 1.3238284 2.091505 -125.71957 0 776000 -125.71957 -125.71957 0.022378606 0.053636235 0.032528645 -0.019029062 -125.71957 0 776100 -125.71957 -125.71957 -0.0010117589 0.0060017604 -0.0050536765 -0.0039833606 -125.71957 0 776200 -125.71957 -125.71957 0.00083104891 -1.8947455e-05 0.0083853711 -0.0058732769 -125.71957 0 776300 -125.71957 -125.71957 7.2949289e-05 0.00086194766 2.6884509e-05 -0.0006699843 -125.71957 0 776400 -125.71957 -125.71957 6.3550776e-05 0.00074958652 1.7138995e-05 -0.00057607319 -125.71957 0 776500 -125.71957 -125.71957 2.3303573e-05 0.00015094471 0.00022318409 -0.00030421808 -125.71957 0 776600 -125.71957 -125.71957 -6.5196839e-09 6.3155676e-09 -1.7096495e-08 -8.7781247e-09 -125.71957 0 776697 -125.71957 -125.71957 2.0814847e-09 6.6795049e-09 -8.165269e-09 7.7302182e-09 -125.71957 0 Loop time of 2.80275 on 1 procs for 967 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.717204207 -125.719573729 -125.719573729 Force two-norm initial, final = 0.726913 3.27635e-11 Force max component initial, final = 0.630759 2.013e-11 Final line search alpha, max atom move = 1 2.013e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1421 | 2.1421 | 2.1421 | 0.0 | 76.43 Neigh | 0.13517 | 0.13517 | 0.13517 | 0.0 | 4.82 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 4.69 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.60 Other | | 0.377 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 776697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776697 -125.66364 -125.66364 113.52032 -80.53244 95.823761 325.26964 -125.66364 0 776700 -125.66394 -125.66394 74.019703 44.838642 22.027817 155.19265 -125.66394 0 776800 -125.66716 -125.66716 -0.50911049 -0.97751005 0.25656035 -0.80638178 -125.66716 0 776900 -125.66719 -125.66719 -0.12072947 -0.072005291 -0.054207665 -0.23597545 -125.66719 0 777000 -125.66719 -125.66719 0.084152304 0.36455476 0.096288754 -0.2083866 -125.66719 0 777100 -125.66719 -125.66719 0.21735546 0.47257079 0.041045728 0.13844985 -125.66719 0 777200 -125.66719 -125.66719 0.052136408 0.051676355 0.12949584 -0.024762969 -125.66719 0 777300 -125.66719 -125.66719 0.0093735665 0.0044228872 0.012061116 0.011636696 -125.66719 0 777400 -125.66719 -125.66719 0.0055967115 -0.009552494 0.009358306 0.016984323 -125.66719 0 777500 -125.66719 -125.66719 -2.3701185e-05 -2.6995154e-05 -2.4455552e-05 -1.9652847e-05 -125.66719 0 777600 -125.66719 -125.66719 -3.1722032e-07 1.5799456e-06 1.5454424e-06 -4.077049e-06 -125.66719 0 777700 -125.66719 -125.66719 -1.5444569e-09 2.6035503e-09 4.7744761e-09 -1.2011397e-08 -125.66719 0 777800 -125.66719 -125.66719 1.7679507e-09 9.6543757e-10 1.7264585e-09 2.6119561e-09 -125.66719 0 777825 -125.66719 -125.66719 9.0123552e-11 5.1834597e-10 9.2976272e-10 -1.177738e-09 -125.66719 0 Loop time of 3.3494 on 1 procs for 1128 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.663640419 -125.667187684 -125.667187684 Force two-norm initial, final = 0.878516 5.24787e-12 Force max component initial, final = 0.802003 2.90371e-12 Final line search alpha, max atom move = 1 2.90371e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5565 | 2.5565 | 2.5565 | 0.0 | 76.33 Neigh | 0.15402 | 0.15402 | 0.15402 | 0.0 | 4.60 Comm | 0.18881 | 0.18881 | 0.18881 | 0.0 | 5.64 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.04 Other | | 0.4485 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 Neighbor list builds = 120 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 : 777825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777825 -125.6103 -125.6103 115.09152 -70.386102 84.810218 330.85045 -125.6103 0 777900 -125.61392 -125.61392 -4.2012315 15.874475 -16.703305 -11.774865 -125.61392 0 778000 -125.61398 -125.61398 -0.069394227 -0.14663508 -0.45072154 0.38917394 -125.61398 0 778100 -125.61398 -125.61398 0.15311029 0.13629606 -0.17120258 0.49423739 -125.61398 0 778200 -125.61398 -125.61398 -0.028877157 0.032153592 -0.024501299 -0.094283763 -125.61398 0 778300 -125.61398 -125.61398 -0.031182331 -0.085995564 0.013983654 -0.021535084 -125.61398 0 778400 -125.61398 -125.61398 -0.021462073 0.00081552869 -0.0085397925 -0.056661954 -125.61398 0 778500 -125.61398 -125.61398 -0.0087379129 0.0057475967 -0.0081629259 -0.023798409 -125.61398 0 778600 -125.61398 -125.61398 0.00018725549 6.4655814e-06 9.3064371e-05 0.00046223651 -125.61398 0 778700 -125.61398 -125.61398 1.0402752e-07 8.2829966e-07 5.8125337e-07 -1.0974705e-06 -125.61398 0 778800 -125.61398 -125.61398 -1.0395882e-10 4.5406356e-09 -1.6295946e-09 -3.2229174e-09 -125.61398 0 778818 -125.61398 -125.61398 5.2656071e-13 6.2681781e-10 3.8369111e-10 -1.0089292e-09 -125.61398 0 Loop time of 2.83982 on 1 procs for 993 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.610301105 -125.613984716 -125.613984716 Force two-norm initial, final = 0.879962 8.1532e-12 Force max component initial, final = 0.816 2.48826e-12 Final line search alpha, max atom move = 1 2.48826e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3198 | 2.3198 | 2.3198 | 0.0 | 81.69 Neigh | 0.11518 | 0.11518 | 0.11518 | 0.0 | 4.06 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 3.84 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.04 Other | | 0.2945 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 778818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778818 -125.56244 -125.56244 104.6685 -59.334234 71.161166 302.17856 -125.56244 0 778900 -125.56543 -125.56543 10.762607 2.2182014 3.3858931 26.683727 -125.56543 0 779000 -125.56549 -125.56549 0.032465945 -0.068867253 -0.1774085 0.34367359 -125.56549 0 779100 -125.56549 -125.56549 -0.0052580103 0.021427131 0.024617434 -0.061818596 -125.56549 0 779200 -125.56549 -125.56549 0.0054017863 0.015528323 -0.0088133812 0.009490417 -125.56549 0 779300 -125.56549 -125.56549 -0.0019053939 -0.0048570705 -0.0063215586 0.0054624475 -125.56549 0 779318 -125.56549 -125.56549 -0.0010825817 -0.00048531006 -0.0017178302 -0.0010446048 -125.56549 0 Loop time of 1.54231 on 1 procs for 500 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 = -125.562443989 -125.565492278 -125.565492278 Force two-norm initial, final = 0.79794 5.33152e-06 Force max component initial, final = 0.745514 4.23909e-06 Final line search alpha, max atom move = 1 4.23909e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 70.82 Neigh | 0.18861 | 0.18861 | 0.18861 | 0.0 | 12.23 Comm | 0.08049 | 0.08049 | 0.08049 | 0.0 | 5.22 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.04 Other | | 0.1802 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 779318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779318 -125.52264 -125.52264 89.408376 -45.496185 57.471491 256.24982 -125.52264 0 779400 -125.52475 -125.52475 -5.7724341 -0.062364354 -2.6703658 -14.584572 -125.52475 0 779500 -125.52481 -125.52481 0.42206946 0.095553464 1.0336756 0.13697928 -125.52481 0 779600 -125.52481 -125.52481 0.040134537 -0.026352494 0.077803393 0.068952713 -125.52481 0 779700 -125.52481 -125.52481 -0.0018655908 -0.0081935632 -0.0083851931 0.010981984 -125.52481 0 779800 -125.52481 -125.52481 0.0028169152 -0.0011182776 0.0015260476 0.0080429756 -125.52481 0 779900 -125.52481 -125.52481 0.0072705298 0.0040457475 0.0088090098 0.0089568323 -125.52481 0 780000 -125.52481 -125.52481 0.0011225842 0.00060072005 0.0010918844 0.0016751482 -125.52481 0 780100 -125.52481 -125.52481 -3.878624e-05 -4.2195803e-05 -3.1322473e-05 -4.2840444e-05 -125.52481 0 780200 -125.52481 -125.52481 -4.2048558e-09 2.8775005e-08 4.133789e-08 -8.2727463e-08 -125.52481 0 780300 -125.52481 -125.52481 3.5882728e-09 -2.4938254e-09 1.0893514e-08 2.36513e-09 -125.52481 0 780301 -125.52481 -125.52481 -1.8170194e-08 -3.1431347e-08 -4.4628749e-09 -1.8616361e-08 -125.52481 0 Loop time of 2.86995 on 1 procs for 983 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 = -125.522637061 -125.524808556 -125.524808556 Force two-norm initial, final = 0.672795 9.13919e-11 Force max component initial, final = 0.63238 7.75909e-11 Final line search alpha, max atom move = 1 7.75909e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.42 | 2.42 | 2.42 | 0.0 | 84.32 Neigh | 0.19734 | 0.19734 | 0.19734 | 0.0 | 6.88 Comm | 0.06706 | 0.06706 | 0.06706 | 0.0 | 2.34 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.04 Other | | 0.1843 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 780301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780301 -125.49235 -125.49235 68.96432 -33.848317 43.038453 197.70282 -125.49235 0 780400 -125.49364 -125.49364 -0.57404878 0.3406133 1.3997872 -3.4625468 -125.49364 0 780500 -125.49364 -125.49364 -0.41434307 -0.48395341 -0.79235264 0.033276833 -125.49364 0 780600 -125.49364 -125.49364 -0.10850623 -0.18235632 -0.13856898 -0.0045933934 -125.49364 0 780700 -125.49364 -125.49364 0.00023421443 -0.00015535694 -0.00058063835 0.0014386386 -125.49364 0 780800 -125.49364 -125.49364 0.0007381103 2.7455614e-05 0.00043107858 0.0017557967 -125.49364 0 780900 -125.49364 -125.49364 -0.00028093065 -0.00025821383 -0.00022060562 -0.0003639725 -125.49364 0 781000 -125.49364 -125.49364 0.00053025527 0.00072409042 0.00041104004 0.00045563536 -125.49364 0 781100 -125.49364 -125.49364 -2.8350226e-08 -7.1606985e-08 -1.9076029e-08 5.6323356e-09 -125.49364 0 781120 -125.49364 -125.49364 -1.6270288e-08 -8.2122768e-09 -1.2378419e-08 -2.8220169e-08 -125.49364 0 Loop time of 2.37741 on 1 procs for 819 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 = -125.492350718 -125.49363984 -125.49363984 Force two-norm initial, final = 0.517739 8.51083e-11 Force max component initial, final = 0.488016 6.96585e-11 Final line search alpha, max atom move = 1 6.96585e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9791 | 1.9791 | 1.9791 | 0.0 | 83.25 Neigh | 0.13902 | 0.13902 | 0.13902 | 0.0 | 5.85 Comm | 0.045194 | 0.045194 | 0.045194 | 0.0 | 1.90 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.04 Other | | 0.2129 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781120 -125.47218 -125.47218 44.737912 -24.581117 27.99116 130.80369 -125.47218 0 781200 -125.47275 -125.47275 -0.28085534 -1.5556719 0.76630533 -0.053199432 -125.47275 0 781300 -125.47276 -125.47276 0.12642067 -0.40838626 0.42575094 0.36189733 -125.47276 0 781400 -125.47276 -125.47276 -0.072166509 -0.0094043361 -0.1006991 -0.10639609 -125.47276 0 781500 -125.47276 -125.47276 0.00011463307 0.00033456426 0.00025563079 -0.00024629583 -125.47276 0 781600 -125.47276 -125.47276 -6.4414199e-09 3.9851573e-08 -1.709467e-08 -4.2081163e-08 -125.47276 0 781641 -125.47276 -125.47276 -1.726061e-09 -1.9643167e-09 -6.7919139e-10 -2.5346748e-09 -125.47276 0 Loop time of 1.54541 on 1 procs for 521 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.472184706 -125.472762074 -125.472762074 Force two-norm initial, final = 0.34333 9.61969e-12 Force max component initial, final = 0.322943 6.25782e-12 Final line search alpha, max atom move = 1 6.25782e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 77.57 Neigh | 0.12733 | 0.12733 | 0.12733 | 0.0 | 8.24 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 2.96 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.04 Other | | 0.1729 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 781641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781641 -125.4624 -125.4624 22.476176 -10.385873 13.275554 64.538847 -125.4624 0 781700 -125.46253 -125.46253 1.3466935 1.3427483 1.2635297 1.4338025 -125.46253 0 781800 -125.46254 -125.46254 -0.080243709 -0.45364174 0.022135407 0.1907752 -125.46254 0 781900 -125.46254 -125.46254 -0.0047403311 -0.03309382 -0.011506613 0.030379439 -125.46254 0 782000 -125.46254 -125.46254 -0.00012801887 -0.0002224902 1.8561782e-06 -0.00016342258 -125.46254 0 782100 -125.46254 -125.46254 6.6688352e-07 -2.5375235e-06 4.6235744e-06 -8.5400304e-08 -125.46254 0 782139 -125.46254 -125.46254 9.1036632e-06 1.0670775e-05 7.4246263e-06 9.2155884e-06 -125.46254 0 Loop time of 1.45663 on 1 procs for 498 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 = -125.46239618 -125.462537863 -125.462537863 Force two-norm initial, final = 0.168397 4.04545e-08 Force max component initial, final = 0.159361 2.63506e-08 Final line search alpha, max atom move = 1 2.63506e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 76.77 Neigh | 0.067029 | 0.067029 | 0.067029 | 0.0 | 4.60 Comm | 0.059783 | 0.059783 | 0.059783 | 0.0 | 4.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.04 Other | | 0.2109 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 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 : 782139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782139 -125.463 -125.463 -0.79449566 0.38626976 -0.42396026 -2.3457965 -125.463 0 782200 -125.463 -125.463 0.042478099 0.07397355 0.020923007 0.03253774 -125.463 0 782300 -125.463 -125.463 -0.0011261159 0.01977634 0.0063333116 -0.029487999 -125.463 0 782400 -125.463 -125.463 -0.0044507071 -0.00263841 -0.0051425629 -0.0055711483 -125.463 0 782500 -125.463 -125.463 0.00037232623 -0.0013503541 0.0020773114 0.00039002136 -125.463 0 782600 -125.463 -125.463 1.0545314e-07 7.522498e-08 1.3422367e-07 1.0691076e-07 -125.463 0 782700 -125.463 -125.463 6.5120843e-09 1.2120107e-08 2.0840107e-10 7.2077447e-09 -125.463 0 782768 -125.463 -125.463 6.518014e-10 6.9529793e-10 1.3460142e-09 -8.5907958e-11 -125.463 0 Loop time of 1.69151 on 1 procs for 629 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 = -125.462999399 -125.462999565 -125.462999565 Force two-norm initial, final = 0.00607208 5.1017e-12 Force max component initial, final = 0.0057927 3.32384e-12 Final line search alpha, max atom move = 1 3.32384e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 82.11 Neigh | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.10 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 7.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.04 Other | | 0.181 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 782768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782768 -125.47403 -125.47403 -23.926707 11.165735 -14.131036 -68.814822 -125.47403 0 782800 -125.47417 -125.47417 0.78971056 0.031065906 3.7877973 -1.4497316 -125.47417 0 782900 -125.47419 -125.47419 0.23712063 0.88316376 1.5268089 -1.6986107 -125.47419 0 783000 -125.47419 -125.47419 0.082822821 0.019647183 0.14481562 0.084005665 -125.47419 0 783100 -125.47419 -125.47419 0.0048250232 0.0098499845 0.0016261661 0.0029989192 -125.47419 0 783200 -125.47419 -125.47419 0.0001785462 -0.00086534776 -0.0014477374 0.0028487238 -125.47419 0 783300 -125.47419 -125.47419 9.3803285e-05 0.00019401405 0.00016165533 -7.425952e-05 -125.47419 0 783400 -125.47419 -125.47419 1.041706e-06 1.0031348e-06 9.5003484e-07 1.1719484e-06 -125.47419 0 783500 -125.47419 -125.47419 1.3698419e-07 6.0994746e-08 2.243978e-07 1.2556003e-07 -125.47419 0 783600 -125.47419 -125.47419 -2.1162269e-08 -1.7648717e-08 -3.549537e-08 -1.0342721e-08 -125.47419 0 783688 -125.47419 -125.47419 -1.4487085e-11 2.4997346e-11 5.0403017e-10 -5.7248877e-10 -125.47419 0 Loop time of 2.66194 on 1 procs for 920 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.474025038 -125.474185727 -125.474185727 Force two-norm initial, final = 0.179388 2.8442e-12 Force max component initial, final = 0.169931 1.41371e-12 Final line search alpha, max atom move = 1 1.41371e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2126 | 2.2126 | 2.2126 | 0.0 | 83.12 Neigh | 0.11431 | 0.11431 | 0.11431 | 0.0 | 4.29 Comm | 0.050127 | 0.050127 | 0.050127 | 0.0 | 1.88 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.04 Other | | 0.2834 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 783688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783688 -125.49542 -125.49542 -42.022025 24.684945 -24.084251 -126.66677 -125.49542 0 783700 -125.49591 -125.49591 3.0056968 -0.37624143 -0.3070018 9.7003336 -125.49591 0 783800 -125.496 -125.496 -0.3261589 -0.47509135 -0.35668967 -0.14669567 -125.496 0 783900 -125.49601 -125.49601 0.036800899 -0.24307784 0.40755972 -0.054079183 -125.49601 0 784000 -125.49601 -125.49601 0.010654309 0.053262892 -0.090703866 0.069403901 -125.49601 0 784100 -125.49601 -125.49601 0.025421797 0.033783147 0.046953719 -0.004471476 -125.49601 0 784200 -125.49601 -125.49601 0.019991552 0.046273997 0.025795158 -0.012094499 -125.49601 0 784286 -125.49601 -125.49601 0.00021064161 -0.00013402185 4.6088969e-05 0.00071985771 -125.49601 0 Loop time of 1.76571 on 1 procs for 598 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 = -125.495421736 -125.496008997 -125.496008997 Force two-norm initial, final = 0.331595 2.76807e-06 Force max component initial, final = 0.312767 1.77751e-06 Final line search alpha, max atom move = 1 1.77751e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 74.72 Neigh | 0.16414 | 0.16414 | 0.16414 | 0.0 | 9.30 Comm | 0.065999 | 0.065999 | 0.065999 | 0.0 | 3.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.2153 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 784286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784286 -125.52684 -125.52684 -64.360234 32.674765 -39.532805 -186.22266 -125.52684 0 784300 -125.52788 -125.52788 7.0030112 5.2518972 -2.3596559 18.116792 -125.52788 0 784400 -125.5281 -125.5281 -5.5950834 -12.967605 -1.9984813 -1.819164 -125.5281 0 784500 -125.52811 -125.52811 -0.15265228 -0.29589865 0.059793599 -0.22185181 -125.52811 0 784600 -125.52811 -125.52811 0.04039458 0.16695946 -0.0083292306 -0.037446486 -125.52811 0 784700 -125.52811 -125.52811 -0.016813403 -0.039441224 -0.015408884 0.0044098979 -125.52811 0 784800 -125.52811 -125.52811 0.014075621 0.025396194 0.0097706827 0.0070599868 -125.52811 0 784900 -125.52811 -125.52811 0.0041095788 0.0083277402 -0.0095825146 0.013583511 -125.52811 0 785000 -125.52811 -125.52811 0.00064508059 0.0055414419 -0.0056021318 0.0019959316 -125.52811 0 785100 -125.52811 -125.52811 6.9818075e-10 -4.0667155e-08 1.4377427e-08 2.838427e-08 -125.52811 0 785192 -125.52811 -125.52811 2.7970879e-08 1.6452027e-08 3.2603096e-08 3.4857515e-08 -125.52811 0 Loop time of 2.61239 on 1 procs for 906 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 = -125.526841085 -125.528110128 -125.528110128 Force two-norm initial, final = 0.487582 1.28143e-10 Force max component initial, final = 0.459764 8.60611e-11 Final line search alpha, max atom move = 1 8.60611e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1524 | 2.1524 | 2.1524 | 0.0 | 82.39 Neigh | 0.12438 | 0.12438 | 0.12438 | 0.0 | 4.76 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 4.73 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.04 Other | | 0.2109 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 785192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785192 -125.56749 -125.56749 -83.010922 43.014081 -54.103206 -237.94364 -125.56749 0 785200 -125.56888 -125.56888 7.6647128 7.1732958 6.9836276 8.837215 -125.56888 0 785300 -125.56957 -125.56957 2.1979853 3.7363634 0.90034684 1.9572455 -125.56957 0 785400 -125.56958 -125.56958 0.27454392 0.16547642 0.39487495 0.26328038 -125.56958 0 785500 -125.56958 -125.56958 0.037899678 0.049120766 0.11614739 -0.051569127 -125.56958 0 785600 -125.56958 -125.56958 0.0028753069 0.033858132 -0.010913752 -0.01431846 -125.56958 0 785700 -125.56958 -125.56958 4.5300858e-06 0.0011948796 -3.2023942e-05 -0.0011492654 -125.56958 0 785800 -125.56958 -125.56958 -0.00018112504 -0.00024444571 -4.695139e-06 -0.00029423427 -125.56958 0 785900 -125.56958 -125.56958 1.0805943e-07 -1.296664e-06 -9.3523791e-07 2.5560802e-06 -125.56958 0 786000 -125.56958 -125.56958 3.4720866e-09 4.0935506e-09 2.0766217e-09 4.2460876e-09 -125.56958 0 786100 -125.56958 -125.56958 2.6330867e-10 -1.4968849e-10 4.9547673e-10 4.4413777e-10 -125.56958 0 786109 -125.56958 -125.56958 -1.4638592e-09 -4.632287e-10 -2.2040059e-09 -1.7243431e-09 -125.56958 0 Loop time of 2.74066 on 1 procs for 917 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.56748676 -125.569584492 -125.569584492 Force two-norm initial, final = 0.625224 7.46545e-12 Force max component initial, final = 0.587343 5.43924e-12 Final line search alpha, max atom move = 1 5.43924e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1571 | 2.1571 | 2.1571 | 0.0 | 78.71 Neigh | 0.28613 | 0.28613 | 0.28613 | 0.0 | 10.44 Comm | 0.070583 | 0.070583 | 0.070583 | 0.0 | 2.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.04 Other | | 0.2256 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48745 ave 48745 max 48745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48745 Ave neighs/atom = 420.216 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786109 -125.61584 -125.61584 -96.098169 51.249526 -65.135258 -274.40877 -125.61584 0 786200 -125.61867 -125.61867 10.560629 -1.7789068 22.85869 10.602104 -125.61867 0 786300 -125.61873 -125.61873 -0.050201186 0.097579168 -0.086716673 -0.16146605 -125.61873 0 786400 -125.61873 -125.61873 -0.03881872 -0.15762029 0.063593061 -0.022428935 -125.61873 0 786500 -125.61873 -125.61873 -0.024855458 0.04587358 -0.18587929 0.065439333 -125.61873 0 786600 -125.61873 -125.61873 -0.023590303 -0.01686123 -0.063875562 0.0099658828 -125.61873 0 786700 -125.61873 -125.61873 -0.011782386 -0.0099898589 -0.014159301 -0.011197999 -125.61873 0 786800 -125.61873 -125.61873 -0.016574781 -0.017596309 -0.011660821 -0.020467213 -125.61873 0 786900 -125.61873 -125.61873 -8.6372564e-05 -0.00027942895 -0.0015057416 0.0015260529 -125.61873 0 786953 -125.61873 -125.61873 3.8004594e-06 2.5780781e-06 4.5061468e-06 4.3171534e-06 -125.61873 0 Loop time of 2.58743 on 1 procs for 844 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.615837535 -125.618732468 -125.618732468 Force two-norm initial, final = 0.723526 3.0379e-08 Force max component initial, final = 0.677184 1.11176e-08 Final line search alpha, max atom move = 1 1.11176e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9177 | 1.9177 | 1.9177 | 0.0 | 74.11 Neigh | 0.2977 | 0.2977 | 0.2977 | 0.0 | 11.51 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 4.92 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.04 Other | | 0.2437 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48793 ave 48793 max 48793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48793 Ave neighs/atom = 420.629 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786953 -125.66894 -125.66894 -102.29664 62.90827 -75.331451 -294.46675 -125.66894 0 787000 -125.67209 -125.67209 -1.6466574 -0.94953611 -3.954717 -0.035718971 -125.67209 0 787100 -125.67233 -125.67233 -0.24899687 -1.8386751 1.2564378 -0.1647533 -125.67233 0 787200 -125.67233 -125.67233 -0.10127833 -0.0612474 -0.11202423 -0.13056335 -125.67233 0 787300 -125.67233 -125.67233 -0.13869449 -0.1447893 -0.09163811 -0.17965607 -125.67233 0 787400 -125.67233 -125.67233 0.00012484465 0.00025879258 0.0003286331 -0.00021289172 -125.67233 0 787500 -125.67233 -125.67233 4.9968621e-06 3.6010106e-06 -1.085412e-06 1.2474988e-05 -125.67233 0 787600 -125.67233 -125.67233 2.9813985e-07 3.891952e-07 5.2416672e-07 -1.8942357e-08 -125.67233 0 787700 -125.67233 -125.67233 -1.5059136e-09 -3.1558763e-08 9.3931253e-09 1.7647897e-08 -125.67233 0 787762 -125.67233 -125.67233 7.1090692e-09 4.7784168e-09 1.0879741e-08 5.6690503e-09 -125.67233 0 Loop time of 2.35284 on 1 procs for 809 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.668942531 -125.67233254 -125.67233254 Force two-norm initial, final = 0.783128 3.29906e-11 Force max component initial, final = 0.726473 2.6835e-11 Final line search alpha, max atom move = 1 2.6835e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8086 | 1.8086 | 1.8086 | 0.0 | 76.87 Neigh | 0.19911 | 0.19911 | 0.19911 | 0.0 | 8.46 Comm | 0.14149 | 0.14149 | 0.14149 | 0.0 | 6.01 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.2026 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 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 : 787762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787762 -125.72141 -125.72141 -96.741546 74.229471 -83.921731 -280.53238 -125.72141 0 787800 -125.72431 -125.72431 -3.6865074 -9.525439 13.420539 -14.954622 -125.72431 0 787900 -125.72459 -125.72459 -0.7763454 1.2902679 -0.94684582 -2.6724583 -125.72459 0 788000 -125.7246 -125.7246 0.6451371 0.83963973 0.27987268 0.81589889 -125.7246 0 788100 -125.7246 -125.7246 -0.0032014315 -0.0039289139 -0.0028771824 -0.0027981981 -125.7246 0 788200 -125.7246 -125.7246 -0.0015488371 -0.0098801284 -0.003652815 0.0088864321 -125.7246 0 788300 -125.7246 -125.7246 8.7619677e-05 -0.00077689788 0.00090526649 0.00013449041 -125.7246 0 788400 -125.7246 -125.7246 4.5197762e-06 -2.9798607e-05 0.0001484238 -0.00010506587 -125.7246 0 788500 -125.7246 -125.7246 8.3582043e-07 2.0675662e-06 -8.9497732e-07 1.3348724e-06 -125.7246 0 788600 -125.7246 -125.7246 7.7523303e-11 -5.7194928e-10 -1.2678632e-10 9.313055e-10 -125.7246 0 Loop time of 2.51693 on 1 procs for 838 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 = -125.721409206 -125.724600484 -125.724600484 Force two-norm initial, final = 0.761962 3.99012e-12 Force max component initial, final = 0.691884 2.29705e-12 Final line search alpha, max atom move = 1 2.29705e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9633 | 1.9633 | 1.9633 | 0.0 | 78.00 Neigh | 0.17791 | 0.17791 | 0.17791 | 0.0 | 7.07 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 5.29 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.04 Other | | 0.2414 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788600 -125.76476 -125.76476 -79.248222 80.929945 -89.636371 -229.03824 -125.76476 0 788700 -125.76686 -125.76686 -1.010915 -1.21201 -0.82284564 -0.99788936 -125.76686 0 788800 -125.76689 -125.76689 0.021687784 -0.75597558 0.39145222 0.42958671 -125.76689 0 788900 -125.76689 -125.76689 -0.2043691 -0.64440732 0.24172687 -0.21042685 -125.76689 0 789000 -125.76689 -125.76689 0.002485457 -0.0036750829 0.02214503 -0.011013576 -125.76689 0 789100 -125.76689 -125.76689 0.00037621393 -0.001384555 0.00074891601 0.0017642808 -125.76689 0 789200 -125.76689 -125.76689 6.1732583e-06 -1.9849941e-05 4.9455853e-05 -1.1086137e-05 -125.76689 0 789300 -125.76689 -125.76689 4.039969e-06 5.7592286e-06 3.129396e-06 3.2312824e-06 -125.76689 0 789400 -125.76689 -125.76689 -6.0052159e-09 -1.4108428e-08 -6.9683234e-09 3.0611034e-09 -125.76689 0 789440 -125.76689 -125.76689 -5.4256872e-10 -1.6224384e-09 -1.8209074e-09 1.8156396e-09 -125.76689 0 Loop time of 2.47815 on 1 procs for 840 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 = -125.764760952 -125.766889801 -125.766889801 Force two-norm initial, final = 0.651676 1.0992e-11 Force max component initial, final = 0.564722 4.48931e-12 Final line search alpha, max atom move = 1 4.48931e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9031 | 1.9031 | 1.9031 | 0.0 | 76.79 Neigh | 0.22371 | 0.22371 | 0.22371 | 0.0 | 9.03 Comm | 0.079287 | 0.079287 | 0.079287 | 0.0 | 3.20 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.04 Other | | 0.2709 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 118 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 : 789440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789440 -125.7876 -125.7876 -40.045358 87.486503 -87.543424 -120.07915 -125.7876 0 789500 -125.78818 -125.78818 -4.6175187 1.4276735 -4.7129874 -10.567242 -125.78818 0 789600 -125.7882 -125.7882 -0.075581934 0.016216605 -0.074781329 -0.16818108 -125.7882 0 789700 -125.7882 -125.7882 -0.024027687 -0.11889881 -0.036868271 0.083684015 -125.7882 0 789800 -125.7882 -125.7882 -0.022335412 0.2204969 0.10067472 -0.38817785 -125.7882 0 789900 -125.7882 -125.7882 0.0003374283 0.00071349038 0.003080863 -0.0027820685 -125.7882 0 790000 -125.7882 -125.7882 -2.8310767e-06 7.3745498e-06 -2.4277334e-06 -1.3440046e-05 -125.7882 0 790100 -125.7882 -125.7882 -4.4452912e-07 -5.7890507e-07 -5.3383005e-07 -2.2085224e-07 -125.7882 0 790196 -125.7882 -125.7882 4.6739997e-08 4.2520112e-08 4.7207043e-08 5.0492837e-08 -125.7882 0 Loop time of 2.14389 on 1 procs for 756 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 = -125.787602902 -125.788204223 -125.788204223 Force two-norm initial, final = 0.430582 2.01802e-10 Force max component initial, final = 0.296005 1.24474e-10 Final line search alpha, max atom move = 1 1.24474e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5956 | 1.5956 | 1.5956 | 0.0 | 74.43 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 6.38 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 4.89 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.04 Other | | 0.3057 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48893 ave 48893 max 48893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48893 Ave neighs/atom = 421.491 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 : 790196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790196 -125.77886 -125.77886 19.863478 87.827518 -76.730949 48.493865 -125.77886 0 790200 -125.77892 -125.77892 44.898559 0.90257256 58.453649 75.339454 -125.77892 0 790300 -125.77898 -125.77898 0.34260037 0.0001155528 -0.1977104 1.225396 -125.77898 0 790400 -125.77898 -125.77898 -0.076279404 0.33238681 -0.11762066 -0.44360436 -125.77898 0 790500 -125.77898 -125.77898 0.10396996 0.11401415 0.21883114 -0.020935395 -125.77898 0 790600 -125.77898 -125.77898 -0.0028251442 -0.0022730561 0.0020847838 -0.0082871603 -125.77898 0 790700 -125.77898 -125.77898 -0.017730002 -0.0035511986 -0.028022887 -0.02161592 -125.77898 0 790800 -125.77898 -125.77898 -0.0029270957 8.2814602e-05 -0.0047278055 -0.0041362961 -125.77898 0 790900 -125.77898 -125.77898 -0.00028761409 -0.002685251 0.0011564625 0.00066594624 -125.77898 0 791000 -125.77898 -125.77898 8.6165021e-08 1.3220074e-07 3.7470483e-08 8.8823842e-08 -125.77898 0 791100 -125.77898 -125.77898 -6.5532836e-09 2.1852357e-08 -1.4157796e-08 -2.7354412e-08 -125.77898 0 791158 -125.77898 -125.77898 -8.7382466e-10 3.7968789e-10 2.6048185e-09 -5.6059804e-09 -125.77898 0 Loop time of 2.66908 on 1 procs for 962 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.778864752 -125.778980365 -125.778980365 Force two-norm initial, final = 0.312551 1.7906e-11 Force max component initial, final = 0.216478 1.38176e-11 Final line search alpha, max atom move = 1 1.38176e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1445 | 2.1445 | 2.1445 | 0.0 | 80.35 Neigh | 0.08621 | 0.08621 | 0.08621 | 0.0 | 3.23 Comm | 0.090748 | 0.090748 | 0.090748 | 0.0 | 3.40 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.04 Other | | 0.3463 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 791158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791158 -125.73412 -125.73412 90.125911 79.370311 -58.2314 249.23882 -125.73412 0 791200 -125.73617 -125.73617 -0.040645214 -1.1926192 2.3844742 -1.3137906 -125.73617 0 791300 -125.73632 -125.73632 0.027887319 0.95790893 -1.0080489 0.13380193 -125.73632 0 791400 -125.73632 -125.73632 -0.3546096 -0.4457239 -0.40443803 -0.21366687 -125.73632 0 791500 -125.73632 -125.73632 0.11200653 -0.076139314 0.012358787 0.39980012 -125.73632 0 791600 -125.73632 -125.73632 0.0085446574 0.0082119316 -0.012569784 0.029991825 -125.73632 0 791700 -125.73632 -125.73632 0.00062871413 0.0010443058 0.00060254179 0.00023929479 -125.73632 0 791800 -125.73632 -125.73632 2.3890493e-06 -2.8536145e-07 2.3639293e-06 5.0885802e-06 -125.73632 0 791900 -125.73632 -125.73632 -9.6135298e-09 -1.9268632e-08 -3.2216403e-08 2.2644445e-08 -125.73632 0 792000 -125.73632 -125.73632 4.8032013e-10 1.7669473e-09 -1.6180496e-09 1.2920627e-09 -125.73632 0 792059 -125.73632 -125.73632 -2.5039114e-09 1.4885977e-09 -4.5755738e-09 -4.4247582e-09 -125.73632 0 Loop time of 2.62527 on 1 procs for 901 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.734122744 -125.736322832 -125.736322832 Force two-norm initial, final = 0.675743 1.6635e-11 Force max component initial, final = 0.614358 1.12822e-11 Final line search alpha, max atom move = 1 1.12822e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0985 | 2.0985 | 2.0985 | 0.0 | 79.94 Neigh | 0.20528 | 0.20528 | 0.20528 | 0.0 | 7.82 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 3.81 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.2203 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 792059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792059 -125.65991 -125.65991 154.56763 63.964548 -36.112685 435.85103 -125.65991 0 792100 -125.66576 -125.66576 -1.4165858 -2.5616137 -6.7028135 5.0146697 -125.66576 0 792200 -125.66618 -125.66618 0.49644187 0.27914782 0.28692422 0.92325355 -125.66618 0 792300 -125.66619 -125.66619 0.36110615 0.089257885 0.18537497 0.80868559 -125.66619 0 792400 -125.66619 -125.66619 -0.41369738 -0.41400799 -0.091695034 -0.73538912 -125.66619 0 792500 -125.66619 -125.66619 -0.17139669 -0.32131839 -0.11957598 -0.073295708 -125.66619 0 792600 -125.66619 -125.66619 -0.10890061 -0.03642512 -0.10326598 -0.18701075 -125.66619 0 792700 -125.66619 -125.66619 0.021892173 0.028418831 0.0048433785 0.032414311 -125.66619 0 792800 -125.66619 -125.66619 0.0064070835 0.0065586467 0.0096395891 0.0030230146 -125.66619 0 792900 -125.66619 -125.66619 -0.00076991861 -0.00079684648 -0.0016955247 0.00018261536 -125.66619 0 793000 -125.66619 -125.66619 0.0001046811 0.0012816679 5.0978644e-05 -0.0010186032 -125.66619 0 793100 -125.66619 -125.66619 2.4163367e-05 0.00023278427 -0.00040059068 0.00024029651 -125.66619 0 793200 -125.66619 -125.66619 -7.7158778e-09 -2.437165e-08 1.4865122e-10 1.0753656e-09 -125.66619 0 793300 -125.66619 -125.66619 -6.9206719e-09 -2.8613461e-09 -1.2365584e-08 -5.5350856e-09 -125.66619 0 793329 -125.66619 -125.66619 -8.9816728e-10 1.0254177e-10 -3.4882973e-10 -2.4482139e-09 -125.66619 0 Loop time of 3.71143 on 1 procs for 1270 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.659907603 -125.666191613 -125.666191613 Force two-norm initial, final = 1.11732 9.88038e-12 Force max component initial, final = 1.07459 6.03554e-12 Final line search alpha, max atom move = 1 6.03554e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8314 | 2.8314 | 2.8314 | 0.0 | 76.29 Neigh | 0.29139 | 0.29139 | 0.29139 | 0.0 | 7.85 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 3.56 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.04 Other | | 0.4547 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48851 ave 48851 max 48851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48851 Ave neighs/atom = 421.129 Neighbor list builds = 127 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 : 793329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793329 -125.56982 -125.56982 194.57256 38.040604 -19.188014 564.8651 -125.56982 0 793400 -125.57947 -125.57947 -16.474868 -21.681806 2.905223 -30.648021 -125.57947 0 793500 -125.57979 -125.57979 -2.6818896 -10.618749 0.44791038 2.1251694 -125.57979 0 793600 -125.57981 -125.57981 -0.35386196 -0.41165777 -0.27170098 -0.37822714 -125.57981 0 793700 -125.57981 -125.57981 0.054637293 0.20794372 0.13075815 -0.17479 -125.57981 0 793800 -125.57981 -125.57981 -4.4181441e-05 9.631486e-06 -8.2807378e-05 -5.9368432e-05 -125.57981 0 793900 -125.57981 -125.57981 -4.6346296e-07 -1.3104646e-05 1.0593094e-05 1.1211626e-06 -125.57981 0 794000 -125.57981 -125.57981 -1.4367247e-09 -1.6877805e-08 7.7026912e-10 1.1797362e-08 -125.57981 0 794100 -125.57981 -125.57981 -3.0163459e-08 2.5752295e-08 -5.5610129e-08 -6.0632542e-08 -125.57981 0 794118 -125.57981 -125.57981 -5.8653922e-10 7.3355656e-10 -7.8431104e-10 -1.7088632e-09 -125.57981 0 Loop time of 2.46087 on 1 procs for 789 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 = -125.569822979 -125.579807859 -125.579807859 Force two-norm initial, final = 1.4323 9.51953e-12 Force max component initial, final = 1.39321 4.21441e-12 Final line search alpha, max atom move = 1 4.21441e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7777 | 1.7777 | 1.7777 | 0.0 | 72.24 Neigh | 0.30926 | 0.30926 | 0.30926 | 0.0 | 12.57 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 5.59 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.04 Other | | 0.2353 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48783 ave 48783 max 48783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48783 Ave neighs/atom = 420.543 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794118 -125.47644 -125.47644 209.28504 13.307064 -4.6276014 619.17567 -125.47644 0 794200 -125.48794 -125.48794 -3.4900899 -4.3610321 -4.0823505 -2.0268872 -125.48794 0 794300 -125.48811 -125.48811 -0.81413559 0.58234322 1.2091266 -4.2338766 -125.48811 0 794400 -125.48812 -125.48812 -0.32525163 -0.60337132 -0.20613397 -0.16624961 -125.48812 0 794500 -125.48812 -125.48812 0.012205752 -0.15366879 0.34098918 -0.15070314 -125.48812 0 794600 -125.48812 -125.48812 -0.041776639 -0.013774158 -0.057428625 -0.054127132 -125.48812 0 794700 -125.48812 -125.48812 -0.039890269 -0.023498496 -0.038952239 -0.057220071 -125.48812 0 794800 -125.48812 -125.48812 0.0081267278 0.010777883 0.012847875 0.00075442607 -125.48812 0 794900 -125.48812 -125.48812 -0.00046047299 -0.00047421104 0.0011569796 -0.0020641876 -125.48812 0 795000 -125.48812 -125.48812 -0.00014798939 0.00074269431 0.00018289849 -0.001369561 -125.48812 0 795100 -125.48812 -125.48812 -0.00062636973 0.00086372411 -0.00078975843 -0.0019530749 -125.48812 0 795200 -125.48812 -125.48812 -0.002203767 -0.001190706 -0.0055306549 0.00011005988 -125.48812 0 795300 -125.48812 -125.48812 -0.00079856523 -0.00085438862 -0.0004021032 -0.0011392039 -125.48812 0 795400 -125.48812 -125.48812 -5.8874045e-05 0.00068357477 0.00055437532 -0.0014145722 -125.48812 0 795500 -125.48812 -125.48812 0.00044925288 0.00063159536 0.00094204732 -0.00022588402 -125.48812 0 795594 -125.48812 -125.48812 -4.4754448e-08 3.4340075e-07 -4.3685863e-07 -4.0805472e-08 -125.48812 0 Loop time of 4.21646 on 1 procs for 1476 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.476440029 -125.488118583 -125.488118583 Force two-norm initial, final = 1.56628 4.09064e-09 Force max component initial, final = 1.52791 1.07856e-09 Final line search alpha, max atom move = 0.5 5.39279e-10 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3336 | 3.3336 | 3.3336 | 0.0 | 79.06 Neigh | 0.22865 | 0.22865 | 0.22865 | 0.0 | 5.42 Comm | 0.18166 | 0.18166 | 0.18166 | 0.0 | 4.31 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.04 Other | | 0.4705 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 Neighbor list builds = 132 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 : 795594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795594 -125.38767 -125.38767 205.80596 -5.3809085 3.4828713 619.31593 -125.38767 0 795600 -125.39536 -125.39536 -104.92831 -142.542 -134.74528 -37.497657 -125.39536 0 795700 -125.39899 -125.39899 0.96028868 27.922202 -27.597274 2.5559375 -125.39899 0 795800 -125.39911 -125.39911 0.38415946 -0.30897816 1.7063105 -0.24485394 -125.39911 0 795900 -125.39912 -125.39912 0.012588692 -0.13927864 0.520915 -0.34387028 -125.39912 0 796000 -125.39912 -125.39912 0.014221316 0.0067198359 0.0028404633 0.033103649 -125.39912 0 796100 -125.39912 -125.39912 -0.0048612876 0.0040473698 -0.0098524718 -0.0087787609 -125.39912 0 796200 -125.39912 -125.39912 -0.00095082322 0.0073030551 0.0035193785 -0.013674903 -125.39912 0 796300 -125.39912 -125.39912 -0.039479342 -0.045766587 -0.03623184 -0.036439598 -125.39912 0 796400 -125.39912 -125.39912 -7.1031016e-05 -6.4643525e-05 -7.1671562e-05 -7.6777961e-05 -125.39912 0 796500 -125.39912 -125.39912 6.0791422e-06 6.4538342e-06 3.4069129e-06 8.3766796e-06 -125.39912 0 796600 -125.39912 -125.39912 5.310344e-09 6.5917795e-09 4.9734619e-09 4.3657907e-09 -125.39912 0 796700 -125.39912 -125.39912 -3.6663312e-10 4.7478423e-10 -1.6944671e-10 -1.4052369e-09 -125.39912 0 796722 -125.39912 -125.39912 -3.1956882e-10 1.2531511e-10 2.8865504e-10 -1.3726766e-09 -125.39912 0 Loop time of 3.33634 on 1 procs for 1128 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.387673751 -125.399115703 -125.399115703 Force two-norm initial, final = 1.5661 4.32752e-12 Force max component initial, final = 1.52909 3.38896e-12 Final line search alpha, max atom move = 1 3.38896e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5634 | 2.5634 | 2.5634 | 0.0 | 76.83 Neigh | 0.20877 | 0.20877 | 0.20877 | 0.0 | 6.26 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 4.58 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.04 Other | | 0.4099 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48697 ave 48697 max 48697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48697 Ave neighs/atom = 419.802 Neighbor list builds = 159 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796722 -125.30728 -125.30728 190.85139 -17.77585 7.5680333 582.76199 -125.30728 0 796800 -125.31711 -125.31711 18.526551 41.024303 -45.149433 59.704784 -125.31711 0 796900 -125.31732 -125.31732 1.8539476 5.4139409 1.7924357 -1.6445336 -125.31732 0 797000 -125.31733 -125.31733 0.31668246 -0.41732506 0.8507234 0.51664904 -125.31733 0 797100 -125.31733 -125.31733 0.13910154 0.20177889 0.33567161 -0.12014587 -125.31733 0 797200 -125.31733 -125.31733 0.011211062 0.0069038295 0.014903245 0.01182611 -125.31733 0 797300 -125.31733 -125.31733 0.00011673166 0.0013442984 -0.00010777956 -0.00088632383 -125.31733 0 797400 -125.31733 -125.31733 3.2663896e-06 2.2013908e-06 -1.6949388e-05 2.4547166e-05 -125.31733 0 797500 -125.31733 -125.31733 -3.325427e-07 -5.7009034e-07 2.5195458e-07 -6.7949233e-07 -125.31733 0 797571 -125.31733 -125.31733 -1.0339687e-09 -2.8797622e-09 -2.212851e-09 1.9907071e-09 -125.31733 0 Loop time of 2.52092 on 1 procs for 849 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.307284439 -125.317326856 -125.317326856 Force two-norm initial, final = 1.47407 1.67653e-11 Force max component initial, final = 1.43965 7.11867e-12 Final line search alpha, max atom move = 1 7.11867e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9864 | 1.9864 | 1.9864 | 0.0 | 78.80 Neigh | 0.16968 | 0.16968 | 0.16968 | 0.0 | 6.73 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 4.31 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.017148 | 0.017148 | 0.017148 | 0.0 | 0.68 Other | | 0.239 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797571 -125.29779 -125.29779 41.261832 9.8115331 -13.596988 127.57095 -125.29779 0 797600 -125.29827 -125.29827 0.44971621 0.085745026 0.52307391 0.7403297 -125.29827 0 797700 -125.29832 -125.29832 -0.082701295 -1.40077 0.67510444 0.47756163 -125.29832 0 797800 -125.29832 -125.29832 0.054668573 -0.16624778 0.15752764 0.17272586 -125.29832 0 797900 -125.29832 -125.29832 0.032882802 0.10138546 0.08141301 -0.084150066 -125.29832 0 798000 -125.29832 -125.29832 -0.0098162965 -0.031387846 0.011122719 -0.0091837619 -125.29832 0 798100 -125.29832 -125.29832 -0.0037314747 -0.00088630424 -0.013316395 0.003008275 -125.29832 0 798200 -125.29832 -125.29832 -0.00011500422 -0.00028726141 -0.00010914707 5.1395802e-05 -125.29832 0 798300 -125.29832 -125.29832 -7.8522337e-05 -7.4650286e-05 -7.5018673e-05 -8.5898051e-05 -125.29832 0 798400 -125.29832 -125.29832 -4.9594913e-09 -1.4276754e-09 -6.0741097e-09 -7.3766889e-09 -125.29832 0 798500 -125.29832 -125.29832 3.23609e-09 7.9826205e-09 7.180445e-09 -5.4547955e-09 -125.29832 0 798600 -125.29832 -125.29832 4.8659035e-10 1.0919683e-09 1.7196391e-09 -1.3518363e-09 -125.29832 0 798700 -125.29832 -125.29832 -5.2456892e-10 -9.4452482e-10 5.7772327e-10 -1.2069052e-09 -125.29832 0 798738 -125.29832 -125.29832 -1.6757636e-10 1.6702164e-10 -1.0767774e-09 4.0702668e-10 -125.29832 0 Loop time of 3.22653 on 1 procs for 1167 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.297786485 -125.298316855 -125.298316855 Force two-norm initial, final = 0.325155 3.10758e-12 Force max component initial, final = 0.315321 2.66188e-12 Final line search alpha, max atom move = 1 2.66188e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.719 | 2.719 | 2.719 | 0.0 | 84.27 Neigh | 0.11128 | 0.11128 | 0.11128 | 0.0 | 3.45 Comm | 0.07718 | 0.07718 | 0.07718 | 0.0 | 2.39 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.04 Other | | 0.3175 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798738 -125.21791 -125.21791 172.84288 -19.855997 6.3692338 532.01539 -125.21791 0 798800 -125.22577 -125.22577 -24.713905 -80.867232 -34.690407 41.415925 -125.22577 0 798900 -125.22611 -125.22611 -1.4260563 -2.5982778 -1.7287009 0.048809734 -125.22611 0 799000 -125.22612 -125.22612 0.1288101 -0.98972595 -0.13752352 1.5136798 -125.22612 0 799100 -125.22612 -125.22612 0.041486802 0.067506348 -0.0080882151 0.065042274 -125.22612 0 799200 -125.22612 -125.22612 0.00020206748 -2.3381556e-05 0.00089191277 -0.00026232877 -125.22612 0 799300 -125.22612 -125.22612 -1.1546641e-05 -2.4534897e-05 -2.2051521e-05 1.1946495e-05 -125.22612 0 799400 -125.22612 -125.22612 3.9764409e-07 5.510733e-07 4.6367689e-07 1.7818209e-07 -125.22612 0 799500 -125.22612 -125.22612 2.5423419e-09 -5.2425534e-10 1.8269253e-08 -1.0117972e-08 -125.22612 0 799504 -125.22612 -125.22612 9.7232382e-09 3.6622887e-09 1.2834148e-08 1.2673278e-08 -125.22612 0 Loop time of 2.46328 on 1 procs for 766 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.217905853 -125.226116858 -125.226116858 Force two-norm initial, final = 1.34543 1.50324e-10 Force max component initial, final = 1.31517 3.17411e-11 Final line search alpha, max atom move = 1 3.17411e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8185 | 1.8185 | 1.8185 | 0.0 | 73.83 Neigh | 0.33576 | 0.33576 | 0.33576 | 0.0 | 13.63 Comm | 0.094517 | 0.094517 | 0.094517 | 0.0 | 3.84 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.2134 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 181 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799504 -125.15848 -125.15848 144.02524 -28.745518 6.309026 454.5122 -125.15848 0 799600 -125.16455 -125.16455 1.7181601 0.27525756 3.0199772 1.8592455 -125.16455 0 799700 -125.16459 -125.16459 0.33173387 0.21801202 0.50439715 0.27279244 -125.16459 0 799800 -125.16459 -125.16459 0.0059870116 -0.17377977 0.071249324 0.12049148 -125.16459 0 799900 -125.16459 -125.16459 0.23218711 0.17606105 0.31029282 0.21020745 -125.16459 0 800000 -125.16459 -125.16459 -0.01250409 -0.0249708 0.023339349 -0.03588082 -125.16459 0 800100 -125.16459 -125.16459 -0.0012800987 6.1754823e-05 -0.0037676201 -0.00013443071 -125.16459 0 800200 -125.16459 -125.16459 -7.6977136e-05 -0.00015581529 3.8480654e-05 -0.00011359677 -125.16459 0 800300 -125.16459 -125.16459 -4.673151e-09 -1.1250029e-08 2.3852357e-08 -2.6621781e-08 -125.16459 0 800319 -125.16459 -125.16459 -1.4832036e-09 -2.5071423e-09 -3.9665471e-09 2.0240786e-09 -125.16459 0 Loop time of 2.48679 on 1 procs for 815 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.158481146 -125.164586789 -125.164586789 Force two-norm initial, final = 1.15124 1.82975e-11 Force max component initial, final = 1.12415 9.81441e-12 Final line search alpha, max atom move = 1 9.81441e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9828 | 1.9828 | 1.9828 | 0.0 | 79.73 Neigh | 0.21744 | 0.21744 | 0.21744 | 0.0 | 8.74 Comm | 0.077357 | 0.077357 | 0.077357 | 0.0 | 3.11 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.04 Other | | 0.208 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800319 -125.1093 -125.1093 119.00623 -28.113639 5.4773301 379.655 -125.1093 0 800400 -125.11357 -125.11357 4.2648552 11.309251 -1.532479 3.0177939 -125.11357 0 800500 -125.11361 -125.11361 0.46935938 -0.38898088 0.62785125 1.1692078 -125.11361 0 800600 -125.11361 -125.11361 -0.018051361 0.1025011 -0.36169066 0.20503547 -125.11361 0 800700 -125.11361 -125.11361 -0.0047277874 -0.009946578 -0.0029227037 -0.0013140805 -125.11361 0 800800 -125.11361 -125.11361 -1.6747344e-05 3.9756488e-05 -0.00023566147 0.00014566295 -125.11361 0 800900 -125.11361 -125.11361 -9.9025699e-06 -4.3868466e-05 4.3875695e-06 9.7731871e-06 -125.11361 0 800995 -125.11361 -125.11361 5.05249e-06 1.1815378e-05 6.3341945e-06 -2.9921028e-06 -125.11361 0 Loop time of 1.97364 on 1 procs for 676 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.109299867 -125.113608715 -125.113608715 Force two-norm initial, final = 0.962305 3.40536e-08 Force max component initial, final = 0.939425 2.92487e-08 Final line search alpha, max atom move = 1 2.92487e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 78.83 Neigh | 0.19793 | 0.19793 | 0.19793 | 0.0 | 10.03 Comm | 0.083027 | 0.083027 | 0.083027 | 0.0 | 4.21 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.04 Other | | 0.136 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 800995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800995 -125.06993 -125.06993 94.399295 -25.297155 4.0079327 304.48711 -125.06993 0 801000 -125.07148 -125.07148 -335.70479 -365.49288 -363.76967 -277.85183 -125.07148 0 801100 -125.07273 -125.07273 -6.8223831 -6.7986884 -12.064221 -1.6042398 -125.07273 0 801200 -125.07275 -125.07275 0.7176186 1.1280708 1.5126071 -0.48782208 -125.07275 0 801300 -125.07275 -125.07275 0.26316657 0.20572148 0.46386862 0.11990961 -125.07275 0 801400 -125.07275 -125.07275 -0.0009911419 0.14439842 -0.056650166 -0.090721676 -125.07275 0 801500 -125.07275 -125.07275 -4.8523462e-05 9.5704277e-05 2.0213051e-05 -0.00026148772 -125.07275 0 801600 -125.07275 -125.07275 -1.8416534e-06 -1.9846451e-06 4.7387152e-07 -4.0141865e-06 -125.07275 0 801650 -125.07275 -125.07275 3.3547153e-06 7.4101853e-07 4.8787238e-06 4.4444036e-06 -125.07275 0 Loop time of 1.96389 on 1 procs for 655 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.069932056 -125.072747442 -125.072747442 Force two-norm initial, final = 0.77235 1.64592e-08 Force max component initial, final = 0.753717 1.208e-08 Final line search alpha, max atom move = 1 1.208e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6032 | 1.6032 | 1.6032 | 0.0 | 81.64 Neigh | 0.13723 | 0.13723 | 0.13723 | 0.0 | 6.99 Comm | 0.055086 | 0.055086 | 0.055086 | 0.0 | 2.80 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.04 Other | | 0.1674 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 801650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801650 -125.03997 -125.03997 69.594941 -24.012687 2.6347148 230.16279 -125.03997 0 801700 -125.04153 -125.04153 1.5281766 -1.6444324 2.0921925 4.1367698 -125.04153 0 801800 -125.04161 -125.04161 0.084657516 -0.078592772 0.3588382 -0.026272881 -125.04161 0 801900 -125.04161 -125.04161 0.010945908 -0.1084805 0.1769511 -0.035632875 -125.04161 0 802000 -125.04161 -125.04161 0.076997956 0.12877172 0.06739299 0.03482916 -125.04161 0 802100 -125.04161 -125.04161 0.0037281322 -0.0021489951 -0.020152573 0.033485965 -125.04161 0 802200 -125.04161 -125.04161 0.00011392013 4.1512301e-05 0.00016241691 0.00013783118 -125.04161 0 802300 -125.04161 -125.04161 7.9442251e-06 -7.0684387e-05 7.6924699e-05 1.7592362e-05 -125.04161 0 802400 -125.04161 -125.04161 1.8643654e-07 1.9856862e-07 5.8539629e-08 3.0220137e-07 -125.04161 0 802500 -125.04161 -125.04161 -2.2317749e-09 -3.3983211e-09 -9.4840231e-09 6.1870196e-09 -125.04161 0 802511 -125.04161 -125.04161 3.2585374e-10 3.8283071e-10 9.9306359e-10 -3.9833309e-10 -125.04161 0 Loop time of 2.52973 on 1 procs for 861 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.039968775 -125.041611222 -125.041611222 Force two-norm initial, final = 0.585098 3.60663e-12 Force max component initial, final = 0.569915 2.45949e-12 Final line search alpha, max atom move = 1 2.45949e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9592 | 1.9592 | 1.9592 | 0.0 | 77.45 Neigh | 0.15049 | 0.15049 | 0.15049 | 0.0 | 5.95 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 5.39 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.2825 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 802511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802511 -125.01896 -125.01896 50.462498 -14.744084 3.0782755 163.0533 -125.01896 0 802600 -125.01978 -125.01978 0.23293531 0.48815654 0.14873254 0.061916841 -125.01978 0 802700 -125.01979 -125.01979 -0.31020939 -0.7523921 -0.89477373 0.71653766 -125.01979 0 802800 -125.01979 -125.01979 -0.12740981 0.025690499 -0.14106563 -0.2668543 -125.01979 0 802900 -125.01979 -125.01979 0.0041246211 0.029617252 0.0066581221 -0.023901511 -125.01979 0 803000 -125.01979 -125.01979 -0.00093888649 0.014744702 -0.009012279 -0.0085490827 -125.01979 0 803100 -125.01979 -125.01979 0.0038346884 -0.0030677753 0.011180769 0.0033910715 -125.01979 0 803200 -125.01979 -125.01979 0.0013539846 0.0056130448 0.0016811393 -0.0032322302 -125.01979 0 803300 -125.01979 -125.01979 0.00074264129 0.00030074251 0.0010671314 0.00086004995 -125.01979 0 803400 -125.01979 -125.01979 2.2633992e-06 -6.5615433e-06 9.1431264e-07 1.2437428e-05 -125.01979 0 803500 -125.01979 -125.01979 6.9479362e-08 -2.3610237e-07 1.1588731e-08 4.3295172e-07 -125.01979 0 803600 -125.01979 -125.01979 3.2806485e-08 -1.0290504e-07 2.8523873e-07 -8.3914234e-08 -125.01979 0 803676 -125.01979 -125.01979 4.8687039e-10 1.7919281e-11 1.7402611e-09 -2.9756915e-10 -125.01979 0 Loop time of 3.32694 on 1 procs for 1165 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.018964345 -125.019788883 -125.019788883 Force two-norm initial, final = 0.413835 5.18724e-12 Force max component initial, final = 0.403838 4.31083e-12 Final line search alpha, max atom move = 1 4.31083e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6563 | 2.6563 | 2.6563 | 0.0 | 79.84 Neigh | 0.15767 | 0.15767 | 0.15767 | 0.0 | 4.74 Comm | 0.13602 | 0.13602 | 0.13602 | 0.0 | 4.09 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.04 Other | | 0.3753 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 803676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803676 -125.00663 -125.00663 30.260528 -7.4612441 2.7588732 95.483954 -125.00663 0 803700 -125.00688 -125.00688 0.16280368 1.1070422 -1.9276303 1.3089991 -125.00688 0 803800 -125.00692 -125.00692 0.65249177 0.89624286 -0.14873857 1.209971 -125.00692 0 803900 -125.00692 -125.00692 -0.11538224 -0.00065186232 -0.24857735 -0.096917525 -125.00692 0 804000 -125.00692 -125.00692 0.025531382 0.036587549 0.075340559 -0.035333962 -125.00692 0 804100 -125.00692 -125.00692 1.9743208e-06 -3.4998871e-05 4.3490881e-05 -2.5690474e-06 -125.00692 0 804200 -125.00692 -125.00692 6.7752268e-08 -4.8477638e-07 5.3678845e-07 1.5124473e-07 -125.00692 0 804300 -125.00692 -125.00692 -4.2893671e-09 -7.9685201e-09 -1.3198969e-09 -3.5796844e-09 -125.00692 0 804400 -125.00692 -125.00692 3.7275022e-10 -1.5627623e-09 4.9846582e-09 -2.3036452e-09 -125.00692 0 804404 -125.00692 -125.00692 5.6921425e-10 1.1102512e-09 1.6936647e-09 -1.0962732e-09 -125.00692 0 Loop time of 2.03453 on 1 procs for 728 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 = -125.006631645 -125.006918938 -125.006918938 Force two-norm initial, final = 0.242157 6.19424e-12 Force max component initial, final = 0.236529 4.19587e-12 Final line search alpha, max atom move = 1 4.19587e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6797 | 1.6797 | 1.6797 | 0.0 | 82.56 Neigh | 0.10808 | 0.10808 | 0.10808 | 0.0 | 5.31 Comm | 0.055178 | 0.055178 | 0.055178 | 0.0 | 2.71 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.015938 | 0.015938 | 0.015938 | 0.0 | 0.78 Other | | 0.1754 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 804404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804404 -125.00286 -125.00286 8.7427678 -2.7774919 0.042271625 28.963524 -125.00286 0 804500 -125.00289 -125.00289 -0.038588942 0.013991539 -0.10801172 -0.021746642 -125.00289 0 804600 -125.00289 -125.00289 0.0038420186 -0.016700861 -0.019438419 0.047665336 -125.00289 0 804700 -125.00289 -125.00289 -0.014162142 -0.025539108 0.0075594346 -0.024506753 -125.00289 0 804781 -125.00289 -125.00289 0.0072637286 0.0062176941 0.0063236791 0.0092498125 -125.00289 0 Loop time of 1.08319 on 1 procs for 377 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 = -125.002862638 -125.002890526 -125.002890526 Force two-norm initial, final = 0.073596 3.17683e-05 Force max component initial, final = 0.0717548 2.29157e-05 Final line search alpha, max atom move = 1 2.29157e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91589 | 0.91589 | 0.91589 | 0.0 | 84.55 Neigh | 0.038229 | 0.038229 | 0.038229 | 0.0 | 3.53 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 4.13 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.04 Other | | 0.08383 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 804781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804781 -125.00761 -125.00761 -8.463925 6.2866944 0.43365194 -32.112121 -125.00761 0 804800 -125.00764 -125.00764 4.8910177 0.61258752 6.0600351 8.0004303 -125.00764 0 804900 -125.00765 -125.00765 -0.806293 -1.5097048 -0.41424112 -0.49493306 -125.00765 0 805000 -125.00765 -125.00765 0.030917929 0.027353619 -0.10112752 0.16652768 -125.00765 0 805100 -125.00765 -125.00765 -0.018889099 -0.031702229 0.0027389182 -0.027703985 -125.00765 0 805200 -125.00765 -125.00765 -0.0039839148 -0.0028605885 -0.0073432849 -0.001747871 -125.00765 0 805300 -125.00765 -125.00765 -7.6997168e-06 5.4175477e-05 1.9390864e-06 -7.9213714e-05 -125.00765 0 805400 -125.00765 -125.00765 -7.544397e-08 -2.1739068e-07 -3.4655458e-09 -5.4756852e-09 -125.00765 0 805483 -125.00765 -125.00765 7.3544035e-09 4.4658183e-09 8.1451584e-09 9.4522336e-09 -125.00765 0 Loop time of 1.97383 on 1 procs for 702 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.0076135 -125.007649305 -125.007649305 Force two-norm initial, final = 0.0827935 4.83365e-11 Force max component initial, final = 0.0795577 2.3418e-11 Final line search alpha, max atom move = 1 2.3418e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6697 | 1.6697 | 1.6697 | 0.0 | 84.59 Neigh | 0.033982 | 0.033982 | 0.033982 | 0.0 | 1.72 Comm | 0.068311 | 0.068311 | 0.068311 | 0.0 | 3.46 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.04 Other | | 0.2008 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 805483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805483 -125.02086 -125.02086 -30.118734 8.451256 -2.6843807 -96.123077 -125.02086 0 805500 -125.02112 -125.02112 -0.6508677 16.542948 -10.480876 -8.0146748 -125.02112 0 805600 -125.02117 -125.02117 -0.091331472 3.4564476 -2.3933383 -1.3371037 -125.02117 0 805700 -125.02117 -125.02117 0.024498618 0.20184097 -0.021300652 -0.10704447 -125.02117 0 805800 -125.02117 -125.02117 0.088842267 0.24793493 -0.066435408 0.085027277 -125.02117 0 805900 -125.02117 -125.02117 0.0007188464 -0.0068125598 0.0091784136 -0.00020931462 -125.02117 0 806000 -125.02117 -125.02117 0.0001369671 0.00010982123 0.00010662413 0.00019445594 -125.02117 0 806100 -125.02117 -125.02117 4.2419656e-08 -3.1751682e-08 2.4528595e-08 1.3448205e-07 -125.02117 0 806200 -125.02117 -125.02117 -6.9855138e-09 -7.4267309e-09 -1.0750639e-08 -2.7791715e-09 -125.02117 0 806300 -125.02117 -125.02117 8.5684529e-09 2.2014717e-08 1.2219991e-08 -8.5293499e-09 -125.02117 0 806323 -125.02117 -125.02117 -2.6100719e-10 4.3123949e-10 -7.9249305e-10 -4.2176802e-10 -125.02117 0 Loop time of 2.37467 on 1 procs for 840 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 = -125.020864576 -125.021172354 -125.021172354 Force two-norm initial, final = 0.243961 7.29477e-12 Force max component initial, final = 0.238137 2.09156e-12 Final line search alpha, max atom move = 1 2.09156e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9549 | 1.9549 | 1.9549 | 0.0 | 82.32 Neigh | 0.10608 | 0.10608 | 0.10608 | 0.0 | 4.47 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 4.61 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.04 Other | | 0.2032 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 806323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806323 -125.04283 -125.04283 -47.842534 14.802693 -2.0796699 -156.25063 -125.04283 0 806400 -125.04364 -125.04364 -1.752411 -0.06153358 -3.6043343 -1.5913652 -125.04364 0 806500 -125.04366 -125.04366 0.22114962 0.33449501 0.79005585 -0.46110201 -125.04366 0 806600 -125.04366 -125.04366 -0.5088461 -1.0273325 -0.066219982 -0.43298584 -125.04366 0 806700 -125.04366 -125.04366 -0.084054645 0.087380047 -0.096151403 -0.24339258 -125.04366 0 806800 -125.04366 -125.04366 -0.0081759698 -0.0052770179 -0.0085292731 -0.010721618 -125.04366 0 806900 -125.04366 -125.04366 -0.00013789702 -8.6170343e-05 -0.00018724519 -0.00014027553 -125.04366 0 807000 -125.04366 -125.04366 -4.0144033e-06 -1.5176941e-06 -5.4937335e-06 -5.0317822e-06 -125.04366 0 807100 -125.04366 -125.04366 6.47809e-08 1.6722378e-07 6.3988683e-08 -3.6869759e-08 -125.04366 0 807149 -125.04366 -125.04366 1.238966e-09 5.344544e-09 -5.1950695e-10 -1.108139e-09 -125.04366 0 Loop time of 2.47444 on 1 procs for 826 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 = -125.042830197 -125.043661662 -125.043661662 Force two-norm initial, final = 0.396733 2.01961e-11 Force max component initial, final = 0.387055 1.32367e-11 Final line search alpha, max atom move = 1 1.32367e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0436 | 2.0436 | 2.0436 | 0.0 | 82.59 Neigh | 0.14791 | 0.14791 | 0.14791 | 0.0 | 5.98 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 4.44 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.04 Other | | 0.172 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 807149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807149 -125.07384 -125.07384 -67.53901 17.730771 -3.7944227 -216.55338 -125.07384 0 807200 -125.07538 -125.07538 1.6333541 3.0017603 -0.24983447 2.1481365 -125.07538 0 807300 -125.07546 -125.07546 -0.58274939 -0.63453318 -0.73323965 -0.38047533 -125.07546 0 807400 -125.07546 -125.07546 0.12403326 0.13222537 0.092401355 0.14747305 -125.07546 0 807500 -125.07546 -125.07546 0.059933547 0.082483342 0.04047364 0.05684366 -125.07546 0 807600 -125.07546 -125.07546 -0.067316321 -0.21558026 0.06960614 -0.055974839 -125.07546 0 807700 -125.07546 -125.07546 0.074112887 0.069371848 0.10773916 0.045227648 -125.07546 0 807800 -125.07546 -125.07546 -0.0045290023 0.038878613 -0.088938078 0.036472458 -125.07546 0 807900 -125.07546 -125.07546 -0.0074348351 -0.0051161696 -0.010741479 -0.0064468563 -125.07546 0 808000 -125.07546 -125.07546 -7.5058603e-05 -6.4281866e-05 -7.7563568e-05 -8.3330375e-05 -125.07546 0 808100 -125.07546 -125.07546 -8.5960775e-06 -1.0217754e-05 -2.0724655e-05 5.1541764e-06 -125.07546 0 808200 -125.07546 -125.07546 1.8842255e-08 1.4412389e-08 3.0047812e-08 1.2066563e-08 -125.07546 0 808300 -125.07546 -125.07546 -1.544004e-09 9.4446049e-10 1.4660991e-09 -7.0425715e-09 -125.07546 0 808400 -125.07546 -125.07546 -2.2374437e-09 -5.541961e-09 -5.2593428e-10 -6.444357e-10 -125.07546 0 808438 -125.07546 -125.07546 -4.5424281e-09 -6.6729715e-09 -1.4994342e-09 -5.4548784e-09 -125.07546 0 Loop time of 3.72608 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 = -125.07384005 -125.075464974 -125.075464974 Force two-norm initial, final = 0.549225 2.16884e-11 Force max component initial, final = 0.536339 1.65225e-11 Final line search alpha, max atom move = 1 1.65225e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9888 | 2.9888 | 2.9888 | 0.0 | 80.21 Neigh | 0.26353 | 0.26353 | 0.26353 | 0.0 | 7.07 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 3.35 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.04 Other | | 0.347 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808438 -125.11429 -125.11429 -85.568732 21.510721 -4.3411452 -273.87577 -125.11429 0 808500 -125.11687 -125.11687 -5.340896 -17.286389 18.715371 -17.45167 -125.11687 0 808600 -125.11697 -125.11697 0.77336318 3.0194923 -1.7605903 1.0611875 -125.11697 0 808700 -125.11697 -125.11697 0.15829657 -0.15891294 -0.082718204 0.71652084 -125.11697 0 808800 -125.11697 -125.11697 -0.10009162 -0.15200579 0.17273221 -0.32100127 -125.11697 0 808900 -125.11697 -125.11697 0.030778621 -0.057836337 0.26231641 -0.11214421 -125.11697 0 809000 -125.11697 -125.11697 -0.00052658143 0.021518109 0.011581927 -0.034679781 -125.11697 0 809100 -125.11697 -125.11697 -0.0088910167 0.033304571 -0.005531612 -0.054446009 -125.11697 0 809200 -125.11697 -125.11697 -0.0078196816 -0.011227646 -0.013518281 0.0012868821 -125.11697 0 809300 -125.11697 -125.11697 0.0051350114 0.0082326839 0.010809189 -0.0036368389 -125.11697 0 809400 -125.11697 -125.11697 0.00017105698 -5.1793452e-05 0.00029195289 0.0002730115 -125.11697 0 809500 -125.11697 -125.11697 0.00065371421 0.00064902021 0.00066015723 0.0006519652 -125.11697 0 809566 -125.11697 -125.11697 9.9072619e-10 4.4568038e-09 -2.8251123e-09 1.3404871e-09 -125.11697 0 Loop time of 3.25902 on 1 procs for 1128 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.11429088 -125.116973711 -125.116973711 Force two-norm initial, final = 0.694529 6.89363e-11 Force max component initial, final = 0.67814 1.46575e-11 Final line search alpha, max atom move = 0.5 7.32875e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5906 | 2.5906 | 2.5906 | 0.0 | 79.49 Neigh | 0.20039 | 0.20039 | 0.20039 | 0.0 | 6.15 Comm | 0.14732 | 0.14732 | 0.14732 | 0.0 | 4.52 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.04 Other | | 0.3192 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 100 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 : 809566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809566 -125.16467 -125.16467 -104.4232 22.954822 -5.4221168 -330.80231 -125.16467 0 809600 -125.16828 -125.16828 -5.1693047 -5.5674954 -6.312588 -3.6278307 -125.16828 0 809700 -125.16865 -125.16865 2.2724799 -0.33900593 1.9869267 5.1695188 -125.16865 0 809800 -125.16866 -125.16866 -0.35875117 0.41507196 -0.29842683 -1.1928986 -125.16866 0 809900 -125.16866 -125.16866 0.036518751 -0.012989809 0.057402952 0.065143112 -125.16866 0 810000 -125.16866 -125.16866 0.02765671 0.036598795 0.0011751214 0.045196214 -125.16866 0 810100 -125.16866 -125.16866 0.00048614714 0.00055796339 1.0132084e-05 0.00089034593 -125.16866 0 810200 -125.16866 -125.16866 1.8521479e-05 -6.1623134e-05 3.2139135e-05 8.5048436e-05 -125.16866 0 810300 -125.16866 -125.16866 7.6388949e-07 -3.2236123e-06 4.8796977e-06 6.3558313e-07 -125.16866 0 810400 -125.16866 -125.16866 7.2226701e-10 2.2313869e-08 -1.3158777e-08 -6.9882914e-09 -125.16866 0 810419 -125.16866 -125.16866 5.8796504e-09 2.038214e-08 -5.3897905e-09 2.6466017e-09 -125.16866 0 Loop time of 2.63679 on 1 procs for 853 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.164672324 -125.16865889 -125.16865889 Force two-norm initial, final = 0.838369 5.66717e-11 Force max component initial, final = 0.818833 5.04303e-11 Final line search alpha, max atom move = 1 5.04303e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0781 | 2.0781 | 2.0781 | 0.0 | 78.81 Neigh | 0.20889 | 0.20889 | 0.20889 | 0.0 | 7.92 Comm | 0.098875 | 0.098875 | 0.098875 | 0.0 | 3.75 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2498 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 118 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 : 810419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810419 -125.22531 -125.22531 -123.78778 21.502224 -5.5413313 -387.32422 -125.22531 0 810500 -125.23078 -125.23078 5.8290679 4.5996403 7.4624614 5.4251019 -125.23078 0 810600 -125.23086 -125.23086 -0.18416638 0.22734009 -0.32752527 -0.45231398 -125.23086 0 810700 -125.23086 -125.23086 -0.19800003 -0.77964203 0.14027355 0.045368402 -125.23086 0 810800 -125.23086 -125.23086 -0.38142587 -0.33218221 -0.9941902 0.18209481 -125.23086 0 810900 -125.23086 -125.23086 0.022386224 0.037710129 -0.059753305 0.089201847 -125.23086 0 811000 -125.23086 -125.23086 -0.14551907 -0.10750042 -0.089758475 -0.23929833 -125.23086 0 811100 -125.23086 -125.23086 0.0064767984 0.017029885 -0.027867866 0.030268376 -125.23086 0 811200 -125.23086 -125.23086 -0.024893218 -0.030300462 -0.026123695 -0.018255497 -125.23086 0 811300 -125.23086 -125.23086 -0.00032746513 -0.0017741736 -0.00019969003 0.00099146824 -125.23086 0 811400 -125.23086 -125.23086 0.0031331117 0.0036817122 0.0022466163 0.0034710066 -125.23086 0 811469 -125.23086 -125.23086 -0.0018697483 -0.0018824865 -0.0024120034 -0.0013147549 -125.23086 0 Loop time of 3.01276 on 1 procs for 1050 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 = -125.225308726 -125.230862697 -125.230862697 Force two-norm initial, final = 0.980589 8.40141e-06 Force max component initial, final = 0.958374 5.96574e-06 Final line search alpha, max atom move = 1 5.96574e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3966 | 2.3966 | 2.3966 | 0.0 | 79.55 Neigh | 0.23877 | 0.23877 | 0.23877 | 0.0 | 7.93 Comm | 0.14267 | 0.14267 | 0.14267 | 0.0 | 4.74 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.04 Other | | 0.2334 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811469 -125.29638 -125.29638 -141.56606 17.098663 -3.9163832 -437.88047 -125.29638 0 811500 -125.30315 -125.30315 -51.402337 -73.339517 -71.66717 -9.2003238 -125.30315 0 811600 -125.30364 -125.30364 -8.7335165 -0.80818081 -11.5936 -13.798769 -125.30364 0 811700 -125.30366 -125.30366 -0.20909422 -0.045392735 -1.2952609 0.71337094 -125.30366 0 811800 -125.30366 -125.30366 0.34906477 -0.098400476 0.069896264 1.0756985 -125.30366 0 811900 -125.30366 -125.30366 -0.044128502 -0.32911644 0.14748956 0.049241378 -125.30366 0 812000 -125.30366 -125.30366 -0.053290316 0.049474474 -0.059871107 -0.14947432 -125.30366 0 812100 -125.30366 -125.30366 0.035194915 0.060489824 -0.011713924 0.056808844 -125.30366 0 812200 -125.30366 -125.30366 -0.043824963 -0.082987756 0.0041083876 -0.05259552 -125.30366 0 812300 -125.30366 -125.30366 4.3063346e-05 0.0035326771 -0.0052043944 0.0018009073 -125.30366 0 812400 -125.30366 -125.30366 1.4261183e-06 -1.7894836e-07 2.2865588e-05 -1.8408284e-05 -125.30366 0 812500 -125.30366 -125.30366 -8.2245618e-07 -5.0591995e-06 1.1223565e-06 1.4694744e-06 -125.30366 0 812525 -125.30366 -125.30366 -4.1747587e-09 3.9350549e-08 1.1936514e-08 -6.3811339e-08 -125.30366 0 Loop time of 2.77686 on 1 procs for 1056 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 = -125.296380566 -125.303663849 -125.303663849 Force two-norm initial, final = 1.10773 3.88589e-09 Force max component initial, final = 1.08298 8.93848e-10 Final line search alpha, max atom move = 1 8.93848e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1965 | 2.1965 | 2.1965 | 0.0 | 79.10 Neigh | 0.16199 | 0.16199 | 0.16199 | 0.0 | 5.83 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 3.69 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.04 Other | | 0.3146 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812525 -125.37759 -125.37759 -156.00055 13.009644 -0.94484693 -480.06645 -125.37759 0 812600 -125.38642 -125.38642 -2.234038 -4.0471863 -1.815926 -0.83900175 -125.38642 0 812700 -125.38656 -125.38656 -2.4686333 -4.4353214 -0.81593218 -2.1546462 -125.38656 0 812800 -125.38657 -125.38657 -0.61459201 -0.62971215 -0.5838241 -0.63023978 -125.38657 0 812900 -125.38657 -125.38657 0.24458019 0.97341203 -0.39482326 0.1551518 -125.38657 0 813000 -125.38657 -125.38657 0.15597181 0.19437555 0.070903922 0.20263597 -125.38657 0 813100 -125.38657 -125.38657 -0.019382142 -0.011715208 -0.029583134 -0.016848084 -125.38657 0 813200 -125.38657 -125.38657 0.0040621693 0.0056513493 -0.008264038 0.014799197 -125.38657 0 813300 -125.38657 -125.38657 -5.3845686e-05 -5.3482937e-05 -7.7786332e-05 -3.026779e-05 -125.38657 0 813400 -125.38657 -125.38657 -0.00036535447 -0.00047503347 -0.00031714638 -0.00030388356 -125.38657 0 813500 -125.38657 -125.38657 -4.7948255e-07 8.7020562e-07 6.9886338e-07 -3.0075167e-06 -125.38657 0 813600 -125.38657 -125.38657 1.9076843e-10 -2.7458188e-09 -3.4331929e-08 3.7650053e-08 -125.38657 0 813700 -125.38657 -125.38657 -1.0152118e-08 2.9935448e-08 -2.2687579e-08 -3.7704224e-08 -125.38657 0 813772 -125.38657 -125.38657 2.6709336e-09 4.7482431e-09 -5.7983918e-10 3.8443969e-09 -125.38657 0 Loop time of 3.67584 on 1 procs for 1247 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 = -125.377589384 -125.386574589 -125.386574589 Force two-norm initial, final = 1.21408 1.53412e-11 Force max component initial, final = 1.1867 1.17298e-11 Final line search alpha, max atom move = 1 1.17298e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8161 | 2.8161 | 2.8161 | 0.0 | 76.61 Neigh | 0.34097 | 0.34097 | 0.34097 | 0.0 | 9.28 Comm | 0.15564 | 0.15564 | 0.15564 | 0.0 | 4.23 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.04 Other | | 0.3614 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813772 -125.4673 -125.4673 -169.44373 2.5342863 2.7359033 -513.60138 -125.4673 0 813800 -125.47638 -125.47638 -3.7453882 14.237915 -13.867764 -11.606316 -125.47638 0 813900 -125.47763 -125.47763 0.88978752 3.2775353 -1.6795288 1.0713561 -125.47763 0 814000 -125.47766 -125.47766 0.35191919 -0.95818659 0.93308408 1.0808601 -125.47766 0 814100 -125.47766 -125.47766 0.39972963 -0.67441033 0.41504736 1.4585519 -125.47766 0 814200 -125.47767 -125.47767 -0.18825176 0.25658461 -0.27197548 -0.54936442 -125.47767 0 814300 -125.47767 -125.47767 0.0084445436 -0.02544913 0.045565079 0.0052176821 -125.47767 0 814352 -125.47767 -125.47767 -0.0076261842 -0.01603045 0.020241852 -0.027089954 -125.47767 0 Loop time of 1.91311 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 = -125.467303175 -125.477665936 -125.477665936 Force two-norm initial, final = 1.29815 9.51313e-05 Force max component initial, final = 1.2689 6.69319e-05 Final line search alpha, max atom move = 1 6.69319e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 71.93 Neigh | 0.23609 | 0.23609 | 0.23609 | 0.0 | 12.34 Comm | 0.09031 | 0.09031 | 0.09031 | 0.0 | 4.72 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.03 Other | | 0.2099 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814352 -125.5619 -125.5619 -174.98265 -14.718239 7.0689237 -517.29862 -125.5619 0 814400 -125.57217 -125.57217 -4.3538198 -21.592909 20.06743 -11.53598 -125.57217 0 814500 -125.57272 -125.57272 -3.9833293 -7.7178883 -1.5750935 -2.6570062 -125.57272 0 814600 -125.57273 -125.57273 -0.38909179 -0.27404412 -0.89217082 -0.0010604168 -125.57273 0 814700 -125.57273 -125.57273 -0.06696547 -0.026423303 0.014592665 -0.18906577 -125.57273 0 814800 -125.57273 -125.57273 0.0024923534 0.0042030577 -0.002496149 0.0057701516 -125.57273 0 814900 -125.57273 -125.57273 -6.4733791e-06 5.4038231e-06 -2.4605047e-05 -2.1891339e-07 -125.57273 0 815000 -125.57273 -125.57273 -6.2549425e-07 -6.3332278e-07 -5.5619551e-07 -6.8696446e-07 -125.57273 0 815100 -125.57273 -125.57273 -1.6663757e-07 2.9226646e-08 -1.1168376e-07 -4.1745558e-07 -125.57273 0 815200 -125.57273 -125.57273 1.3194664e-09 1.0597455e-09 1.5133165e-09 1.3853371e-09 -125.57273 0 815279 -125.57273 -125.57273 2.3763838e-09 2.2318278e-09 3.3379745e-09 1.5593492e-09 -125.57273 0 Loop time of 2.78098 on 1 procs for 927 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.561899145 -125.572728213 -125.572728213 Force two-norm initial, final = 1.30863 1.06794e-11 Force max component initial, final = 1.27729 8.23765e-12 Final line search alpha, max atom move = 1 8.23765e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1904 | 2.1904 | 2.1904 | 0.0 | 78.76 Neigh | 0.19072 | 0.19072 | 0.19072 | 0.0 | 6.86 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 4.40 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.04 Other | | 0.2761 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 127 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 : 815279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815279 -125.65472 -125.65472 -170.38807 -36.99535 16.606318 -490.77518 -125.65472 0 815300 -125.663 -125.663 128.13252 205.90488 32.58731 145.90536 -125.663 0 815400 -125.66447 -125.66447 -17.45454 -31.683166 -22.644411 1.9639561 -125.66447 0 815500 -125.66454 -125.66454 0.48612234 -0.11735915 -0.14979965 1.7255258 -125.66454 0 815600 -125.66455 -125.66455 0.20095983 -0.34230024 0.81845824 0.12672149 -125.66455 0 815700 -125.66455 -125.66455 0.029529631 0.025380884 0.03515029 0.028057719 -125.66455 0 815800 -125.66455 -125.66455 -0.0087938567 0.042191651 -0.081022526 0.012449306 -125.66455 0 815900 -125.66455 -125.66455 -0.0018807988 -0.0061401423 -0.0024997583 0.0029975042 -125.66455 0 816000 -125.66455 -125.66455 -0.00019111008 -0.00021292112 -0.00011779768 -0.00024261143 -125.66455 0 816100 -125.66455 -125.66455 -7.8938809e-07 -4.7891196e-07 -1.4526606e-06 -4.3659169e-07 -125.66455 0 816200 -125.66455 -125.66455 -1.9015543e-09 -6.252381e-09 1.7717055e-09 -1.2239872e-09 -125.66455 0 816300 -125.66455 -125.66455 2.6994518e-09 3.7670303e-09 -3.1245061e-10 4.6437758e-09 -125.66455 0 816364 -125.66455 -125.66455 -1.65791e-09 -1.6051198e-09 -1.083355e-10 -3.2602748e-09 -125.66455 0 Loop time of 3.2425 on 1 procs for 1085 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 = -125.654718356 -125.664547444 -125.664547444 Force two-norm initial, final = 1.245 9.13598e-12 Force max component initial, final = 1.21111 8.04628e-12 Final line search alpha, max atom move = 1 8.04628e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5262 | 2.5262 | 2.5262 | 0.0 | 77.91 Neigh | 0.27288 | 0.27288 | 0.27288 | 0.0 | 8.42 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 3.48 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.04 Other | | 0.3291 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816364 -125.73567 -125.73567 -145.0246 -58.945679 35.216597 -411.34472 -125.73567 0 816400 -125.74189 -125.74189 -6.626907 -1.2056402 -17.518738 -1.1563426 -125.74189 0 816500 -125.7426 -125.7426 10.946196 11.729244 4.168173 16.941172 -125.7426 0 816600 -125.74261 -125.74261 -3.1157059 -2.0133593 -4.9882297 -2.3455286 -125.74261 0 816700 -125.74261 -125.74261 0.42035648 0.25670974 0.86960003 0.13475968 -125.74261 0 816751 -125.74261 -125.74261 -0.00090732179 -0.0052989016 0.012955391 -0.010378455 -125.74261 0 Loop time of 1.3332 on 1 procs for 387 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 = -125.73566888 -125.742611116 -125.742611116 Force two-norm initial, final = 1.05425 7.21332e-05 Force max component initial, final = 1.01456 3.19385e-05 Final line search alpha, max atom move = 1 3.19385e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88882 | 0.88882 | 0.88882 | 0.0 | 66.67 Neigh | 0.31473 | 0.31473 | 0.31473 | 0.0 | 23.61 Comm | 0.040277 | 0.040277 | 0.040277 | 0.0 | 3.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.0888 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 Neighbor list builds = 130 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 : 816751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816751 -125.79202 -125.79202 -100.18899 -80.515474 58.15036 -278.20186 -125.79202 0 816800 -125.79498 -125.79498 -0.28501576 -1.150287 -2.5991815 2.8944212 -125.79498 0 816900 -125.79516 -125.79516 -0.61382252 -0.67754818 -0.60924118 -0.55467821 -125.79516 0 817000 -125.79516 -125.79516 0.20709758 0.32002946 0.1228768 0.17838647 -125.79516 0 817100 -125.79516 -125.79516 0.031279441 -0.0449813 0.060790457 0.078029166 -125.79516 0 817200 -125.79516 -125.79516 0.007164251 -0.0001991621 0.024956177 -0.0032642616 -125.79516 0 817300 -125.79516 -125.79516 0.00080839424 -0.0005871419 0.0022206094 0.00079171526 -125.79516 0 817400 -125.79516 -125.79516 -0.0056847053 -0.0039464685 -0.0066807804 -0.0064268671 -125.79516 0 817500 -125.79516 -125.79516 -1.7373621e-05 -1.7888139e-05 -1.7221509e-05 -1.7011216e-05 -125.79516 0 817600 -125.79516 -125.79516 -1.380676e-08 -1.2316208e-07 3.1220874e-07 -2.3046694e-07 -125.79516 0 817700 -125.79516 -125.79516 3.0097833e-10 -1.2986205e-10 5.7437107e-10 4.5842596e-10 -125.79516 0 817746 -125.79516 -125.79516 -6.147717e-10 -1.2292681e-09 -8.7883318e-10 2.6378622e-10 -125.79516 0 Loop time of 2.91083 on 1 procs for 995 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 = -125.792023534 -125.795158284 -125.795158284 Force two-norm initial, final = 0.74531 5.35356e-12 Force max component initial, final = 0.685875 3.02992e-12 Final line search alpha, max atom move = 1 3.02992e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.248 | 2.248 | 2.248 | 0.0 | 77.23 Neigh | 0.21683 | 0.21683 | 0.21683 | 0.0 | 7.45 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 3.98 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.04 Other | | 0.3287 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48736 ave 48736 max 48736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48736 Ave neighs/atom = 420.138 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 : 817746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817746 -125.81429 -125.81429 -39.912139 -98.929138 83.694161 -104.50144 -125.81429 0 817800 -125.81473 -125.81473 -16.395804 -19.655927 -17.299069 -12.232417 -125.81473 0 817900 -125.81475 -125.81475 0.080828092 0.29652197 -0.02065156 -0.033386132 -125.81475 0 818000 -125.81475 -125.81475 -0.045575415 -0.13918683 -0.1527783 0.15523889 -125.81475 0 818100 -125.81475 -125.81475 0.080948555 0.079225515 0.084106513 0.079513638 -125.81475 0 818200 -125.81475 -125.81475 -0.0066269561 -0.0086360111 -0.0057542135 -0.0054906438 -125.81475 0 818300 -125.81475 -125.81475 -0.00028660284 0.00092698243 4.6886363e-05 -0.0018336773 -125.81475 0 818400 -125.81475 -125.81475 -2.1173153e-05 -7.3091675e-05 3.2934099e-05 -2.3361881e-05 -125.81475 0 818500 -125.81475 -125.81475 3.9599815e-08 -5.4561216e-07 -6.4259782e-07 1.3070094e-06 -125.81475 0 818600 -125.81475 -125.81475 -1.1558162e-08 -1.6902085e-08 -1.5396762e-08 -2.3756389e-09 -125.81475 0 818632 -125.81475 -125.81475 -9.7960741e-10 1.3272372e-09 -3.998924e-10 -3.8661671e-09 -125.81475 0 Loop time of 2.48154 on 1 procs for 886 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.814288645 -125.814746107 -125.814746107 Force two-norm initial, final = 0.414634 1.66483e-11 Force max component initial, final = 0.257565 9.52915e-12 Final line search alpha, max atom move = 1 9.52915e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0768 | 2.0768 | 2.0768 | 0.0 | 83.69 Neigh | 0.09246 | 0.09246 | 0.09246 | 0.0 | 3.73 Comm | 0.073721 | 0.073721 | 0.073721 | 0.0 | 2.97 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.04 Other | | 0.2373 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 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 : 818632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818632 -125.80219 -125.80219 21.248003 -107.44059 102.43343 68.75117 -125.80219 0 818700 -125.80243 -125.80243 1.2547032 0.16411312 3.1790542 0.42094223 -125.80243 0 818800 -125.80243 -125.80243 -0.033777162 -0.048145579 -0.043567367 -0.0096185402 -125.80243 0 818900 -125.80243 -125.80243 -0.019306844 -0.021653889 -0.015516375 -0.020750268 -125.80243 0 819000 -125.80243 -125.80243 -0.0088374952 0.013933339 -0.036258902 -0.0041869227 -125.80243 0 819058 -125.80243 -125.80243 0.00014908276 0.00057103055 -1.7283693e-05 -0.00010649859 -125.80243 0 Loop time of 1.27072 on 1 procs for 426 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 = -125.802187489 -125.802433001 -125.802433001 Force two-norm initial, final = 0.405339 5.61342e-06 Force max component initial, final = 0.264781 1.60222e-06 Final line search alpha, max atom move = 1 1.60222e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91917 | 0.91917 | 0.91917 | 0.0 | 72.33 Neigh | 0.16998 | 0.16998 | 0.16998 | 0.0 | 13.38 Comm | 0.024649 | 0.024649 | 0.024649 | 0.0 | 1.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.04 Other | | 0.1564 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 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 : 819058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819058 -125.76501 -125.76501 73.616708 -101.04435 110.67158 211.2229 -125.76501 0 819100 -125.76658 -125.76658 3.9673542 7.0147614 -3.9096567 8.796958 -125.76658 0 819200 -125.76665 -125.76665 -0.98301299 -0.65004497 -0.34501077 -1.9539832 -125.76665 0 819300 -125.76665 -125.76665 -0.40399246 -0.52908785 -0.81197493 0.1290854 -125.76665 0 819400 -125.76665 -125.76665 -0.041248572 -0.016348463 -0.08671537 -0.020681885 -125.76665 0 819500 -125.76665 -125.76665 -2.6569171e-05 9.8824128e-06 -2.0312299e-05 -6.9277626e-05 -125.76665 0 819600 -125.76665 -125.76665 -4.8624893e-07 -6.6185959e-07 -4.5720696e-06 3.7751823e-06 -125.76665 0 819700 -125.76665 -125.76665 -1.7243281e-07 -5.0650358e-08 -3.0038509e-07 -1.6626299e-07 -125.76665 0 819719 -125.76665 -125.76665 -9.2592399e-08 -1.2129459e-07 -9.6227892e-08 -6.0254712e-08 -125.76665 0 Loop time of 1.97093 on 1 procs for 661 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 = -125.765008568 -125.766649051 -125.766649051 Force two-norm initial, final = 0.649721 4.09962e-10 Force max component initial, final = 0.520575 2.9906e-10 Final line search alpha, max atom move = 1 2.9906e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 80.24 Neigh | 0.15888 | 0.15888 | 0.15888 | 0.0 | 8.06 Comm | 0.079037 | 0.079037 | 0.079037 | 0.0 | 4.01 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.04 Other | | 0.1505 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 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 : 819719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819719 -125.71558 -125.71558 103.48354 -90.079449 107.54715 292.98291 -125.71558 0 819800 -125.71848 -125.71848 0.26840185 -1.3393201 2.9358593 -0.79133368 -125.71848 0 819900 -125.71852 -125.71852 -0.037269287 0.52000005 0.089917012 -0.72172492 -125.71852 0 820000 -125.71852 -125.71852 -0.36755284 -0.97126151 -0.26486805 0.13347103 -125.71852 0 820100 -125.71852 -125.71852 0.17829358 0.20920903 0.070600667 0.25507105 -125.71852 0 820200 -125.71852 -125.71852 0.0063770744 0.058221167 -0.039320311 0.00023036717 -125.71852 0 820300 -125.71852 -125.71852 -0.010210423 -0.046036537 0.017028096 -0.0016228284 -125.71852 0 820400 -125.71852 -125.71852 0.046542442 0.08474666 0.016203265 0.038677402 -125.71852 0 820500 -125.71852 -125.71852 -2.2996547e-05 0.00072208536 0.00054865329 -0.0013397283 -125.71852 0 820536 -125.71852 -125.71852 1.0357143e-06 3.4206584e-06 -2.8929188e-07 -2.4223713e-08 -125.71852 0 Loop time of 2.38555 on 1 procs for 817 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.715579354 -125.718520241 -125.718520241 Force two-norm initial, final = 0.817605 3.81669e-08 Force max component initial, final = 0.722211 8.43579e-09 Final line search alpha, max atom move = 1 8.43579e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.891 | 1.891 | 1.891 | 0.0 | 79.27 Neigh | 0.18321 | 0.18321 | 0.18321 | 0.0 | 7.68 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 4.67 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.04 Other | | 0.1987 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 820536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820536 -125.66414 -125.66414 110.97664 -77.474198 97.959366 312.44476 -125.66414 0 820600 -125.66732 -125.66732 1.3408724 -29.41038 1.4951889 31.937808 -125.66732 0 820700 -125.66744 -125.66744 -0.48656318 -0.92406755 0.1775977 -0.7132197 -125.66744 0 820800 -125.66745 -125.66745 -0.86970172 -1.2591951 -1.0411629 -0.30874714 -125.66745 0 820900 -125.66745 -125.66745 -0.33827344 -0.50198614 -0.21526483 -0.29756935 -125.66745 0 821000 -125.66745 -125.66745 -0.02631513 0.0042240943 -0.038616308 -0.044553176 -125.66745 0 821100 -125.66745 -125.66745 -0.027675337 -0.02781755 0.0095001526 -0.064708613 -125.66745 0 821200 -125.66745 -125.66745 -0.028029235 -0.0055971026 -0.063236455 -0.015254148 -125.66745 0 821300 -125.66745 -125.66745 0.0013081599 0.0016942185 0.00022811749 0.0020021438 -125.66745 0 821400 -125.66745 -125.66745 0.00064486411 -0.0006423803 -0.0034075192 0.0059844918 -125.66745 0 821500 -125.66745 -125.66745 3.611526e-05 5.451365e-05 7.3713045e-06 4.6460825e-05 -125.66745 0 821600 -125.66745 -125.66745 -6.4038088e-09 8.4941378e-08 -2.1643809e-07 1.1228529e-07 -125.66745 0 821700 -125.66745 -125.66745 -1.2256131e-08 -2.5711752e-09 -9.7464359e-09 -2.4450781e-08 -125.66745 0 821734 -125.66745 -125.66745 6.3063823e-10 -5.7151531e-10 5.1282123e-10 1.9506088e-09 -125.66745 0 Loop time of 3.50857 on 1 procs for 1198 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.664142683 -125.667452921 -125.667452921 Force two-norm initial, final = 0.848179 7.39933e-12 Force max component initial, final = 0.770385 4.80929e-12 Final line search alpha, max atom move = 1 4.80929e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6849 | 2.6849 | 2.6849 | 0.0 | 76.52 Neigh | 0.2842 | 0.2842 | 0.2842 | 0.0 | 8.10 Comm | 0.17431 | 0.17431 | 0.17431 | 0.0 | 4.97 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.04 Other | | 0.3636 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 Neighbor list builds = 127 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 : 821734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821734 -125.61692 -125.61692 103.54216 -64.570995 82.885707 292.31178 -125.61692 0 821800 -125.61974 -125.61974 0.22272854 -1.241766 0.048946412 1.8610053 -125.61974 0 821900 -125.61981 -125.61981 -0.64042411 0.18542221 -2.1104724 0.0037778436 -125.61981 0 822000 -125.61981 -125.61981 -0.25020055 0.23890371 -0.43689757 -0.55260779 -125.61981 0 822100 -125.61981 -125.61981 0.1894801 -0.070832167 0.29459911 0.34467336 -125.61981 0 822200 -125.61981 -125.61981 -0.061997099 -0.054210122 0.12644302 -0.25822419 -125.61981 0 822300 -125.61981 -125.61981 0.20899701 0.19227267 0.29394535 0.14077301 -125.61981 0 822400 -125.61981 -125.61981 0.012466211 0.016523103 -0.040833762 0.061709291 -125.61981 0 822500 -125.61981 -125.61981 0.053981735 0.0832333 0.030404936 0.048306968 -125.61981 0 822559 -125.61981 -125.61981 0.00026317243 0.00021225261 0.00012294329 0.00045432138 -125.61981 0 Loop time of 2.36471 on 1 procs for 825 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 = -125.616924967 -125.619809424 -125.619809424 Force two-norm initial, final = 0.783557 1.84437e-06 Force max component initial, final = 0.720951 1.12048e-06 Final line search alpha, max atom move = 1 1.12048e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9001 | 1.9001 | 1.9001 | 0.0 | 80.35 Neigh | 0.15709 | 0.15709 | 0.15709 | 0.0 | 6.64 Comm | 0.045062 | 0.045062 | 0.045062 | 0.0 | 1.91 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.2613 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 57 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 : 822559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822559 -125.5772 -125.5772 87.809961 -51.508414 65.711565 249.22673 -125.5772 0 822600 -125.57918 -125.57918 -13.828058 18.091247 -25.118751 -34.456671 -125.57918 0 822700 -125.57928 -125.57928 1.9310687 2.8038928 -0.044525536 3.0338389 -125.57928 0 822800 -125.57929 -125.57929 0.20022547 0.38032459 -1.3241136 1.5444655 -125.57929 0 822900 -125.57929 -125.57929 -0.058392994 -0.045580692 -0.19959724 0.069998953 -125.57929 0 823000 -125.57929 -125.57929 0.0012358185 0.00046937117 0.002363292 0.00087479237 -125.57929 0 823100 -125.57929 -125.57929 -9.8754391e-05 -0.00090974153 -0.0027048092 0.0033182876 -125.57929 0 823200 -125.57929 -125.57929 -1.167431e-05 -1.9963763e-05 2.0346728e-05 -3.5405895e-05 -125.57929 0 823300 -125.57929 -125.57929 1.850152e-06 2.2364041e-06 2.1729662e-06 1.1410857e-06 -125.57929 0 823400 -125.57929 -125.57929 -2.1297005e-08 -1.2563414e-08 -2.0152303e-08 -3.1175297e-08 -125.57929 0 823418 -125.57929 -125.57929 3.415194e-08 4.6252521e-08 6.3069223e-09 4.9896376e-08 -125.57929 0 Loop time of 2.46 on 1 procs for 859 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.577196476 -125.579289104 -125.579289104 Force two-norm initial, final = 0.663195 1.68719e-10 Force max component initial, final = 0.614854 1.23093e-10 Final line search alpha, max atom move = 1 1.23093e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9049 | 1.9049 | 1.9049 | 0.0 | 77.43 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 6.52 Comm | 0.076438 | 0.076438 | 0.076438 | 0.0 | 3.11 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.04 Other | | 0.3172 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 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 : 823418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823418 -125.54677 -125.54677 70.538365 -34.149484 50.613141 195.15144 -125.54677 0 823500 -125.54802 -125.54802 1.7563297 1.0174254 3.7160236 0.53554018 -125.54802 0 823600 -125.54804 -125.54804 0.45854444 0.79256214 0.070959159 0.51211201 -125.54804 0 823700 -125.54804 -125.54804 -0.091623506 -0.1085168 -0.48718817 0.32083445 -125.54804 0 823800 -125.54804 -125.54804 0.00029329395 -0.0045866332 -0.0031966205 0.0086631355 -125.54804 0 823900 -125.54804 -125.54804 3.0541738e-06 -0.00018529812 -8.549278e-05 0.00027995342 -125.54804 0 823950 -125.54804 -125.54804 7.0695259e-08 2.0156316e-06 -3.154931e-06 1.3513851e-06 -125.54804 0 Loop time of 1.59704 on 1 procs for 532 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 = -125.546772975 -125.548041533 -125.548041533 Force two-norm initial, final = 0.515799 1.08957e-08 Force max component initial, final = 0.481562 7.78652e-09 Final line search alpha, max atom move = 1 7.78652e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 74.44 Neigh | 0.18351 | 0.18351 | 0.18351 | 0.0 | 11.49 Comm | 0.047683 | 0.047683 | 0.047683 | 0.0 | 2.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.04 Other | | 0.1762 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 823950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823950 -125.52647 -125.52647 44.00576 -27.24223 31.012497 128.24701 -125.52647 0 824000 -125.52701 -125.52701 -1.3723662 -17.142388 16.864682 -3.8393932 -125.52701 0 824100 -125.52704 -125.52704 -0.7624902 -1.2674834 -0.33580942 -0.6841778 -125.52704 0 824200 -125.52704 -125.52704 -0.075015496 -0.074404163 -0.20851662 0.057874294 -125.52704 0 824300 -125.52704 -125.52704 -0.13166395 -0.079296891 0.026384228 -0.34207917 -125.52704 0 824400 -125.52704 -125.52704 0.017883293 0.046544683 0.0088550135 -0.001749817 -125.52704 0 824500 -125.52704 -125.52704 0.012207434 -0.0074327085 0.012110042 0.031944969 -125.52704 0 824600 -125.52704 -125.52704 -0.0015925454 -0.00098496328 -0.0044576429 0.00066496984 -125.52704 0 824700 -125.52704 -125.52704 -2.4199651e-05 0.00086216164 -0.0012961298 0.0003613692 -125.52704 0 824744 -125.52704 -125.52704 -5.6152878e-07 -1.6387127e-06 -1.3123521e-06 1.2664784e-06 -125.52704 0 Loop time of 2.37846 on 1 procs for 794 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.526472405 -125.527037735 -125.527037735 Force two-norm initial, final = 0.340026 6.53069e-09 Force max component initial, final = 0.316528 4.04515e-09 Final line search alpha, max atom move = 1 4.04515e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9745 | 1.9745 | 1.9745 | 0.0 | 83.02 Neigh | 0.10796 | 0.10796 | 0.10796 | 0.0 | 4.54 Comm | 0.088149 | 0.088149 | 0.088149 | 0.0 | 3.71 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.04 Other | | 0.2067 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 824744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824744 -125.51666 -125.51666 22.45133 -11.161362 15.180222 63.335132 -125.51666 0 824800 -125.51679 -125.51679 -1.3959542 -5.4112215 -1.0226137 2.2459726 -125.51679 0 824900 -125.51679 -125.51679 0.37361001 0.99847191 1.0153725 -0.89301443 -125.51679 0 825000 -125.51679 -125.51679 -0.14852574 -0.03572515 -0.2960672 -0.11378487 -125.51679 0 825100 -125.51679 -125.51679 -0.0034250846 -0.021106142 0.010712361 0.00011852764 -125.51679 0 825200 -125.51679 -125.51679 1.3696922e-05 2.1868498e-05 4.0808209e-05 -2.1585942e-05 -125.51679 0 825300 -125.51679 -125.51679 1.0988697e-06 3.442499e-06 -1.7719594e-06 1.6260696e-06 -125.51679 0 825400 -125.51679 -125.51679 6.8934333e-09 -4.8834309e-08 1.3274119e-08 5.624049e-08 -125.51679 0 825459 -125.51679 -125.51679 -3.1125057e-09 -2.5449905e-08 -5.8524414e-09 2.196483e-08 -125.51679 0 Loop time of 2.01787 on 1 procs for 715 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 = -125.516656386 -125.516794753 -125.516794753 Force two-norm initial, final = 0.166766 8.46595e-11 Force max component initial, final = 0.156338 6.28258e-11 Final line search alpha, max atom move = 1 6.28258e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.591 | 1.591 | 1.591 | 0.0 | 78.85 Neigh | 0.076312 | 0.076312 | 0.076312 | 0.0 | 3.78 Comm | 0.13868 | 0.13868 | 0.13868 | 0.0 | 6.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.04 Other | | 0.2109 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 825459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825459 -125.51738 -125.51738 -1.0461948 0.5528324 -0.64247958 -3.0489372 -125.51738 0 825500 -125.51738 -125.51738 -0.0090335288 -0.0044079388 -0.039311742 0.016619094 -125.51738 0 825600 -125.51738 -125.51738 0.00014075916 0.0012911136 -2.2765129e-05 -0.00084607098 -125.51738 0 825700 -125.51738 -125.51738 9.9879088e-07 -3.1716088e-05 7.3065193e-05 -3.8352732e-05 -125.51738 0 825766 -125.51738 -125.51738 -7.9658796e-07 -7.6083741e-06 1.2556778e-05 -7.3381682e-06 -125.51738 0 Loop time of 0.847824 on 1 procs for 307 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 = -125.517381173 -125.517381464 -125.517381464 Force two-norm initial, final = 0.00795998 4.06864e-08 Force max component initial, final = 0.00752654 3.09973e-08 Final line search alpha, max atom move = 1 3.09973e-08 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71723 | 0.71723 | 0.71723 | 0.0 | 84.60 Neigh | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.24 Comm | 0.027408 | 0.027408 | 0.027408 | 0.0 | 3.23 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.04 Other | | 0.1007 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 825766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825766 -125.5287 -125.5287 -23.594558 12.991281 -15.24499 -68.529966 -125.5287 0 825800 -125.52884 -125.52884 -1.0236847 0.68700789 -4.4820687 0.72400682 -125.52884 0 825900 -125.52886 -125.52886 0.04551691 0.75101045 0.13607048 -0.7505302 -125.52886 0 826000 -125.52886 -125.52886 -0.33120653 -0.61184167 -0.25124855 -0.13052937 -125.52886 0 826100 -125.52886 -125.52886 0.068781874 -0.20060121 -0.035191131 0.44213796 -125.52886 0 826200 -125.52886 -125.52886 -0.026094319 -0.0015585384 -0.036275684 -0.040448734 -125.52886 0 826300 -125.52886 -125.52886 -0.0044194858 -0.0081997209 -0.0025275591 -0.0025311773 -125.52886 0 826400 -125.52886 -125.52886 -0.00018075166 -8.3200488e-05 -0.00049210531 3.305083e-05 -125.52886 0 826500 -125.52886 -125.52886 2.6952313e-06 2.558225e-05 -2.1541844e-05 4.0452879e-06 -125.52886 0 826505 -125.52886 -125.52886 -1.2536831e-05 -8.5229029e-06 -1.6639233e-05 -1.2448358e-05 -125.52886 0 Loop time of 1.91387 on 1 procs for 739 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.528695531 -125.528858009 -125.528858009 Force two-norm initial, final = 0.180045 5.55654e-08 Force max component initial, final = 0.169171 4.10725e-08 Final line search alpha, max atom move = 1 4.10725e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 78.61 Neigh | 0.16462 | 0.16462 | 0.16462 | 0.0 | 8.60 Comm | 0.058626 | 0.058626 | 0.058626 | 0.0 | 3.06 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.04 Other | | 0.1851 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 Neighbor list builds = 67 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 : 826505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826505 -125.5505 -125.5505 -44.699037 25.873401 -31.518562 -128.45195 -125.5505 0 826600 -125.55109 -125.55109 -3.1751266 -1.7246959 -7.6728027 -0.12788135 -125.55109 0 826700 -125.5511 -125.5511 0.081934941 0.27939551 0.14329168 -0.17688236 -125.5511 0 826800 -125.5511 -125.5511 -0.0047446636 -0.075153406 0.0051441405 0.055775275 -125.5511 0 826900 -125.5511 -125.5511 -0.03413716 -0.12579928 -0.04285384 0.06624164 -125.5511 0 827000 -125.5511 -125.5511 -0.00046329778 -0.0020420459 -0.00013057354 0.00078272608 -125.5511 0 827100 -125.5511 -125.5511 -0.0042725146 0.015478759 -0.0090053236 -0.019290979 -125.5511 0 827200 -125.5511 -125.5511 -0.0001508119 -0.00067573869 -0.00011308867 0.00033639165 -125.5511 0 827300 -125.5511 -125.5511 7.3499754e-06 5.8424046e-06 8.3508526e-06 7.856669e-06 -125.5511 0 827375 -125.5511 -125.5511 -4.4062905e-09 -4.2667913e-09 -3.4702023e-09 -5.481878e-09 -125.5511 0 Loop time of 2.08305 on 1 procs for 870 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 = -125.550499636 -125.551097969 -125.551097969 Force two-norm initial, final = 0.340027 2.04416e-11 Force max component initial, final = 0.317071 1.35317e-11 Final line search alpha, max atom move = 1 1.35317e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5956 | 1.5956 | 1.5956 | 0.0 | 76.60 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 7.12 Comm | 0.074154 | 0.074154 | 0.074154 | 0.0 | 3.56 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.01706 | 0.01706 | 0.01706 | 0.0 | 0.82 Other | | 0.2478 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 97 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 : 827375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827375 -125.58227 -125.58227 -64.797332 35.8102 -45.85623 -184.34597 -125.58227 0 827400 -125.5834 -125.5834 -7.7380844 -9.1726253 -13.629992 -0.41163538 -125.5834 0 827500 -125.58352 -125.58352 0.66917301 0.8441322 -0.12247032 1.2858571 -125.58352 0 827600 -125.58352 -125.58352 -0.20144329 -0.73291936 -0.36379268 0.49238216 -125.58352 0 827700 -125.58352 -125.58352 -0.13569631 -0.37259298 -0.017050706 -0.017445251 -125.58352 0 827800 -125.58352 -125.58352 -0.078349537 0.051832157 -0.16248913 -0.12439164 -125.58352 0 827900 -125.58352 -125.58352 -0.03101542 -0.043844893 0.011732735 -0.0609341 -125.58352 0 828000 -125.58352 -125.58352 -0.011313992 0.0086756171 -0.0017887268 -0.040828867 -125.58352 0 828100 -125.58352 -125.58352 9.9936131e-06 0.00026232648 -0.00019221708 -4.0128562e-05 -125.58352 0 828197 -125.58352 -125.58352 -1.2534759e-05 7.6446561e-06 -3.1700715e-05 -1.3548216e-05 -125.58352 0 Loop time of 1.8831 on 1 procs for 822 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 = -125.582265911 -125.58352488 -125.58352488 Force two-norm initial, final = 0.487773 8.77191e-08 Force max component initial, final = 0.454979 7.82266e-08 Final line search alpha, max atom move = 1 7.82266e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 74.08 Neigh | 0.12593 | 0.12593 | 0.12593 | 0.0 | 6.69 Comm | 0.137 | 0.137 | 0.137 | 0.0 | 7.28 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.020496 | 0.020496 | 0.020496 | 0.0 | 1.09 Other | | 0.2045 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 828197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828197 -125.62296 -125.62296 -81.566641 47.488645 -60.420385 -231.76818 -125.62296 0 828200 -125.62312 -125.62312 28.659709 -84.584953 52.574631 117.98945 -125.62312 0 828300 -125.62497 -125.62497 -2.0652454 -0.57922235 -2.4369535 -3.1795603 -125.62497 0 828400 -125.62499 -125.62499 0.030822575 -0.036385903 0.38510043 -0.2562468 -125.62499 0 828500 -125.62499 -125.62499 0.028619802 0.022697903 0.015467786 0.047693717 -125.62499 0 828600 -125.62499 -125.62499 -0.0064680866 0.028651038 -0.025693438 -0.022361859 -125.62499 0 828700 -125.62499 -125.62499 -0.0014121172 -0.0016004062 -0.00071088677 -0.0019250587 -125.62499 0 828800 -125.62499 -125.62499 -0.00054745156 -0.00074412552 -0.00063665078 -0.00026157836 -125.62499 0 828900 -125.62499 -125.62499 -2.667514e-05 4.013883e-05 -0.00017535427 5.5190019e-05 -125.62499 0 829000 -125.62499 -125.62499 -2.7723013e-07 -2.4555608e-07 -2.6725481e-07 -3.1887952e-07 -125.62499 0 829026 -125.62499 -125.62499 4.6254913e-09 2.5071573e-08 -1.5608741e-08 4.4136414e-09 -125.62499 0 Loop time of 1.992 on 1 procs for 829 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 = -125.622958864 -125.624992936 -125.624992936 Force two-norm initial, final = 0.616045 1.37064e-10 Force max component initial, final = 0.571911 6.18471e-11 Final line search alpha, max atom move = 1 6.18471e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 81.51 Neigh | 0.12148 | 0.12148 | 0.12148 | 0.0 | 6.10 Comm | 0.050304 | 0.050304 | 0.050304 | 0.0 | 2.53 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.05 Other | | 0.1954 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829026 -125.67066 -125.67066 -95.304314 56.987687 -75.372742 -267.52789 -125.67066 0 829100 -125.67336 -125.67336 4.8041256 -0.44235356 8.4237468 6.4309837 -125.67336 0 829200 -125.67341 -125.67341 0.60430985 -0.77339613 2.3860538 0.20027185 -125.67341 0 829300 -125.67341 -125.67341 0.10562987 -0.041629949 0.82284333 -0.46432378 -125.67341 0 829400 -125.67341 -125.67341 -0.028539813 -0.0049661088 -0.025889891 -0.054763439 -125.67341 0 829500 -125.67341 -125.67341 0.012325297 0.00027861431 0.01472982 0.021967456 -125.67341 0 829600 -125.67341 -125.67341 0.026510698 0.063590895 -0.0089766522 0.024917852 -125.67341 0 829700 -125.67341 -125.67341 0.0018568383 0.0027334727 0.002495406 0.00034163627 -125.67341 0 829800 -125.67341 -125.67341 0.0002742404 0.00066054463 0.0017589881 -0.0015968115 -125.67341 0 829900 -125.67341 -125.67341 1.8096366e-08 1.0585365e-08 3.1359481e-08 1.2344252e-08 -125.67341 0 829999 -125.67341 -125.67341 2.6382678e-09 2.5100929e-09 1.8647616e-09 3.5399488e-09 -125.67341 0 Loop time of 1.94076 on 1 procs for 973 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 = -125.670663143 -125.673410303 -125.673410303 Force two-norm initial, final = 0.715492 1.26351e-11 Force max component initial, final = 0.659992 8.73345e-12 Final line search alpha, max atom move = 1 8.73345e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 81.48 Neigh | 0.1038 | 0.1038 | 0.1038 | 0.0 | 5.35 Comm | 0.057943 | 0.057943 | 0.057943 | 0.0 | 2.99 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1963 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 829999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829999 -125.72175 -125.72175 -98.075223 71.239658 -87.239363 -278.22596 -125.72175 0 830000 -125.7219 -125.7219 45.603161 94.110075 34.886402 7.8130055 -125.7219 0 830100 -125.72477 -125.72477 0.13478448 -0.94870711 0.86554513 0.48751541 -125.72477 0 830200 -125.7248 -125.7248 -0.24691194 -1.2548635 1.0595727 -0.54544498 -125.7248 0 830300 -125.7248 -125.7248 -0.44240102 -0.22727011 -0.25548208 -0.84445087 -125.7248 0 830400 -125.7248 -125.7248 0.0097258106 -0.072762711 0.082998226 0.018941916 -125.7248 0 830500 -125.7248 -125.7248 -0.020874916 -0.0037364797 -0.025988788 -0.032899479 -125.7248 0 830600 -125.7248 -125.7248 -0.00033445734 -0.00048074568 -0.00035838566 -0.00016424068 -125.7248 0 830700 -125.7248 -125.7248 -1.8292263e-07 3.2569153e-06 -1.0298263e-05 6.4925796e-06 -125.7248 0 830800 -125.7248 -125.7248 4.6128495e-10 8.1864414e-10 9.3161251e-10 -3.6640179e-10 -125.7248 0 830810 -125.7248 -125.7248 9.6464295e-10 9.829996e-10 9.7701056e-10 9.3391869e-10 -125.7248 0 Loop time of 2.24595 on 1 procs for 811 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 = -125.721752864 -125.724803661 -125.724803661 Force two-norm initial, final = 0.756618 5.09609e-12 Force max component initial, final = 0.686191 2.42334e-12 Final line search alpha, max atom move = 1 2.42334e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8151 | 1.8151 | 1.8151 | 0.0 | 80.81 Neigh | 0.11641 | 0.11641 | 0.11641 | 0.0 | 5.18 Comm | 0.088504 | 0.088504 | 0.088504 | 0.0 | 3.94 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.04 Other | | 0.2248 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 830810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830810 -125.76982 -125.76982 -91.886159 82.282021 -97.21474 -260.72576 -125.76982 0 830900 -125.77245 -125.77245 2.3788758 -4.4789592 4.376233 7.2393538 -125.77245 0 831000 -125.77248 -125.77248 -0.30374538 -1.6788908 1.1954137 -0.4277591 -125.77248 0 831100 -125.77248 -125.77248 0.18137473 0.36848865 -0.13237393 0.30800946 -125.77248 0 831200 -125.77248 -125.77248 -0.15259758 -0.16169403 0.084466202 -0.38056491 -125.77248 0 831300 -125.77248 -125.77248 -0.048748668 -0.040587439 -0.089900041 -0.015758524 -125.77248 0 831400 -125.77248 -125.77248 -0.010608304 -0.036692402 -0.0079125932 0.012780083 -125.77248 0 831459 -125.77248 -125.77248 0.0031446641 0.0015063897 0.0060882522 0.0018393505 -125.77248 0 Loop time of 1.79364 on 1 procs for 649 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 = -125.769815258 -125.772477459 -125.772477459 Force two-norm initial, final = 0.730127 1.88952e-05 Force max component initial, final = 0.64285 1.50094e-05 Final line search alpha, max atom move = 1 1.50094e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 70.95 Neigh | 0.28342 | 0.28342 | 0.28342 | 0.0 | 15.80 Comm | 0.098837 | 0.098837 | 0.098837 | 0.0 | 5.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.04 Other | | 0.1379 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48893 ave 48893 max 48893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48893 Ave neighs/atom = 421.491 Neighbor list builds = 116 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 : 831459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831459 -125.80538 -125.80538 -64.910444 93.692416 -101.5306 -186.89315 -125.80538 0 831500 -125.80669 -125.80669 3.9313229 13.300732 -6.7967212 5.2899581 -125.80669 0 831600 -125.8068 -125.8068 -0.5825609 -0.16222773 -2.2833178 0.69786288 -125.8068 0 831700 -125.80681 -125.80681 0.1972737 -0.33884465 2.4616429 -1.5309772 -125.80681 0 831800 -125.80681 -125.80681 5.0883419e-05 0.027242877 -0.033736341 0.0066461142 -125.80681 0 831900 -125.80681 -125.80681 0.0080158264 0.025175333 0.0079356422 -0.0090634965 -125.80681 0 832000 -125.80681 -125.80681 0.01162145 0.0059477746 0.014676058 0.014240519 -125.80681 0 832100 -125.80681 -125.80681 0.0040490262 -0.0054755269 0.018034964 -0.00041235848 -125.80681 0 832200 -125.80681 -125.80681 0.00058599197 -0.00096147758 0.00082241036 0.0018970431 -125.80681 0 832300 -125.80681 -125.80681 1.6234088e-07 4.504275e-06 -5.1558623e-06 1.1386099e-06 -125.80681 0 832400 -125.80681 -125.80681 1.0258485e-07 9.2508685e-08 1.4570052e-07 6.9545339e-08 -125.80681 0 832460 -125.80681 -125.80681 4.2930367e-09 -3.5877626e-09 8.5469225e-09 7.91995e-09 -125.80681 0 Loop time of 3.04834 on 1 procs for 1001 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 = -125.805382497 -125.806808179 -125.806808179 Force two-norm initial, final = 0.582764 3.09058e-11 Force max component initial, final = 0.460689 2.10678e-11 Final line search alpha, max atom move = 1 2.10678e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3659 | 2.3659 | 2.3659 | 0.0 | 77.61 Neigh | 0.2615 | 0.2615 | 0.2615 | 0.0 | 8.58 Comm | 0.15474 | 0.15474 | 0.15474 | 0.0 | 5.08 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.017349 | 0.017349 | 0.017349 | 0.0 | 0.57 Other | | 0.2486 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 832460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832460 -125.81652 -125.81652 -16.454928 101.74303 -97.692193 -53.415622 -125.81652 0 832500 -125.81668 -125.81668 0.99419265 2.6480425 2.7628178 -2.4282823 -125.81668 0 832600 -125.81669 -125.81669 -0.31240571 -3.7750314 2.7448873 0.092927011 -125.81669 0 832700 -125.81669 -125.81669 0.028115718 -0.036681931 0.074426572 0.046602513 -125.81669 0 832800 -125.81669 -125.81669 0.01052422 0.0086379824 0.029185743 -0.0062510659 -125.81669 0 832900 -125.81669 -125.81669 -0.00016362083 0.00088263655 0.00078317815 -0.0021566772 -125.81669 0 833000 -125.81669 -125.81669 -0.00047587563 -0.00036361852 -0.00065638857 -0.00040761978 -125.81669 0 833100 -125.81669 -125.81669 -9.4142295e-07 -1.0952443e-05 2.243674e-05 -1.4308566e-05 -125.81669 0 833200 -125.81669 -125.81669 -9.2237263e-07 -3.3483129e-07 -1.2028712e-06 -1.2294154e-06 -125.81669 0 833300 -125.81669 -125.81669 1.0190125e-07 7.4742882e-08 2.8599299e-08 2.0236157e-07 -125.81669 0 833400 -125.81669 -125.81669 8.7960627e-09 -2.8520316e-08 1.2668528e-08 4.2239976e-08 -125.81669 0 833410 -125.81669 -125.81669 -2.8928699e-09 -2.0272413e-09 -2.9628779e-09 -3.6884904e-09 -125.81669 0 Loop time of 2.87383 on 1 procs for 950 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 = -125.816517134 -125.816689837 -125.816689837 Force two-norm initial, final = 0.373171 1.69028e-11 Force max component initial, final = 0.250751 9.09071e-12 Final line search alpha, max atom move = 1 9.09071e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3696 | 2.3696 | 2.3696 | 0.0 | 82.45 Neigh | 0.10018 | 0.10018 | 0.10018 | 0.0 | 3.49 Comm | 0.095164 | 0.095164 | 0.095164 | 0.0 | 3.31 Output | 0.024856 | 0.024856 | 0.024856 | 0.0 | 0.86 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.04 Other | | 0.2829 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 833410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833410 -125.7934 -125.7934 47.407571 101.31539 -84.851101 125.75843 -125.7934 0 833500 -125.79401 -125.79401 -0.52275745 -3.1965054 0.17458543 1.4536476 -125.79401 0 833600 -125.79401 -125.79401 -0.10299447 -0.21275564 -0.057361816 -0.038865968 -125.79401 0 833700 -125.79401 -125.79401 -0.06380664 -0.017155894 -0.21648015 0.04221612 -125.79401 0 833800 -125.79401 -125.79401 -0.082789533 -0.13603077 -0.052971188 -0.059366643 -125.79401 0 833900 -125.79401 -125.79401 -0.00018856711 -0.00039026308 -0.00081554873 0.00064011049 -125.79401 0 834000 -125.79401 -125.79401 -0.00016323582 -0.00013301053 -0.00030602684 -5.0670086e-05 -125.79401 0 834100 -125.79401 -125.79401 -4.3514732e-07 -8.6697378e-07 1.5679147e-06 -2.0063829e-06 -125.79401 0 834171 -125.79401 -125.79401 -1.4369131e-08 -6.8820066e-10 -2.1476657e-08 -2.0942537e-08 -125.79401 0 Loop time of 1.28083 on 1 procs for 761 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 = -125.793401991 -125.794014566 -125.794014566 Force two-norm initial, final = 0.455366 1.37182e-10 Force max component initial, final = 0.309925 5.29431e-11 Final line search alpha, max atom move = 1 5.29431e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 79.81 Neigh | 0.074707 | 0.074707 | 0.074707 | 0.0 | 5.83 Comm | 0.044798 | 0.044798 | 0.044798 | 0.0 | 3.50 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.07 Other | | 0.138 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48893 ave 48893 max 48893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48893 Ave neighs/atom = 421.491 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 : 834171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834171 -125.73481 -125.73481 118.45485 90.619778 -64.015669 328.76044 -125.73481 0 834200 -125.73822 -125.73822 -50.646729 -56.89006 -30.522071 -64.528055 -125.73822 0 834300 -125.73856 -125.73856 1.0600684 0.51677126 1.2689593 1.3944746 -125.73856 0 834400 -125.73857 -125.73857 0.48055792 -0.050656461 1.0798634 0.41246684 -125.73857 0 834500 -125.73857 -125.73857 -0.14254826 0.064695614 -0.012966134 -0.47937426 -125.73857 0 834600 -125.73857 -125.73857 -0.0014743226 -0.030176866 0.031865985 -0.0061120871 -125.73857 0 834700 -125.73857 -125.73857 -1.4199932e-05 -1.7263009e-05 1.9859957e-05 -4.5196744e-05 -125.73857 0 834800 -125.73857 -125.73857 -2.234833e-08 -5.6112639e-09 -3.7052187e-08 -2.4381539e-08 -125.73857 0 834811 -125.73857 -125.73857 5.7001472e-09 4.0121784e-08 -3.5537722e-08 1.2516379e-08 -125.73857 0 Loop time of 1.815 on 1 procs for 640 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 = -125.734806948 -125.738565893 -125.738565893 Force two-norm initial, final = 0.875734 2.33688e-10 Force max component initial, final = 0.810309 9.8915e-11 Final line search alpha, max atom move = 1 9.8915e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 77.46 Neigh | 0.15209 | 0.15209 | 0.15209 | 0.0 | 8.38 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 2.69 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.2071 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 834811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834811 -125.65028 -125.65028 178.25767 71.949486 -40.573719 503.39725 -125.65028 0 834900 -125.65846 -125.65846 0.23388738 3.5988121 10.856648 -13.753798 -125.65846 0 835000 -125.65853 -125.65853 -0.081366576 0.059674664 -0.059650455 -0.24412394 -125.65853 0 835100 -125.65853 -125.65853 -0.056180698 -0.2575755 -0.073434479 0.16246789 -125.65853 0 835200 -125.65853 -125.65853 0.30788449 0.37064449 0.092157536 0.46085144 -125.65853 0 835300 -125.65853 -125.65853 0.088293693 0.12341991 0.031108193 0.11035298 -125.65853 0 835400 -125.65853 -125.65853 -0.0086424026 -0.0052702102 -0.038694099 0.018037101 -125.65853 0 835500 -125.65853 -125.65853 0.0039640925 0.0009915537 0.0036324705 0.0072682533 -125.65853 0 835539 -125.65853 -125.65853 -0.0042340809 -0.0018696865 0.00062952661 -0.011462083 -125.65853 0 Loop time of 1.2555 on 1 procs for 728 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 = -125.650279928 -125.65852822 -125.65852822 Force two-norm initial, final = 1.28962 3.15285e-05 Force max component initial, final = 1.2411 2.82565e-05 Final line search alpha, max atom move = 1 2.82565e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92365 | 0.92365 | 0.92365 | 0.0 | 73.57 Neigh | 0.14764 | 0.14764 | 0.14764 | 0.0 | 11.76 Comm | 0.0476 | 0.0476 | 0.0476 | 0.0 | 3.79 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.1356 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 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 : 835539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835539 -125.55417 -125.55417 210.12531 42.953854 -21.956829 609.37889 -125.55417 0 835600 -125.56543 -125.56543 12.362767 33.76943 22.239052 -18.920181 -125.56543 0 835700 -125.56568 -125.56568 -37.071276 -53.531564 -39.639068 -18.043196 -125.56568 0 835800 -125.56574 -125.56574 0.5120179 1.0902131 -0.7530504 1.198891 -125.56574 0 835900 -125.56574 -125.56574 0.16661896 -0.030153241 0.36954497 0.16046516 -125.56574 0 836000 -125.56574 -125.56574 -0.043829238 -0.056089053 -0.076271156 0.00087249425 -125.56574 0 836100 -125.56574 -125.56574 -0.0044346347 0.055029877 -0.034820589 -0.033513192 -125.56574 0 836200 -125.56574 -125.56574 -0.022971132 -0.025046358 -0.021618662 -0.022248375 -125.56574 0 836300 -125.56574 -125.56574 -0.0003151929 -0.001831473 0.0043704742 -0.0034845799 -125.56574 0 836400 -125.56574 -125.56574 -0.0002399074 -0.00023619151 -0.00013949313 -0.00034403755 -125.56574 0 836500 -125.56574 -125.56574 -2.4948045e-06 -6.9840682e-06 1.0352421e-06 -1.5355874e-06 -125.56574 0 836600 -125.56574 -125.56574 -1.1646645e-07 -1.4605151e-07 -1.1537841e-07 -8.7969435e-08 -125.56574 0 836623 -125.56574 -125.56574 1.8269528e-08 1.9316063e-08 2.4115091e-08 1.1377431e-08 -125.56574 0 Loop time of 2.78392 on 1 procs for 1084 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 = -125.554169323 -125.565738612 -125.565738612 Force two-norm initial, final = 1.54602 8.27782e-11 Force max component initial, final = 1.50306 5.95118e-11 Final line search alpha, max atom move = 1 5.95118e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1412 | 2.1412 | 2.1412 | 0.0 | 76.91 Neigh | 0.26005 | 0.26005 | 0.26005 | 0.0 | 9.34 Comm | 0.097327 | 0.097327 | 0.097327 | 0.0 | 3.50 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.04 Other | | 0.2839 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48767 ave 48767 max 48767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48767 Ave neighs/atom = 420.405 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836623 -125.45775 -125.45775 218.33925 15.146543 -8.9699552 648.84117 -125.45775 0 836700 -125.47027 -125.47027 -3.3949761 -6.154849 -2.9735427 -1.0565365 -125.47027 0 836800 -125.47045 -125.47045 -0.71604424 -0.086684594 0.014947195 -2.0763953 -125.47045 0 836900 -125.47045 -125.47045 -1.121047 -1.5819356 -0.75438027 -1.0268252 -125.47045 0 837000 -125.47046 -125.47046 -0.00086155816 0.0027845728 -0.0075362595 0.0021670122 -125.47046 0 837100 -125.47046 -125.47046 -0.012816165 0.063401623 -0.013890978 -0.087959141 -125.47046 0 837200 -125.47046 -125.47046 -0.00019803894 -0.00062449387 -0.00046112773 0.00049150478 -125.47046 0 837300 -125.47046 -125.47046 -0.00010906242 -0.00014474639 -0.00011792754 -6.4513325e-05 -125.47046 0 837400 -125.47046 -125.47046 5.3547038e-09 3.6738852e-08 -4.1019804e-08 2.0345063e-08 -125.47046 0 837440 -125.47046 -125.47046 -2.4189817e-09 9.0176666e-10 1.5629624e-09 -9.7216741e-09 -125.47046 0 Loop time of 2.12767 on 1 procs for 817 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 = -125.457751061 -125.470457309 -125.470457309 Force two-norm initial, final = 1.64148 5.01866e-11 Force max component initial, final = 1.60125 2.399e-11 Final line search alpha, max atom move = 1 2.399e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5357 | 1.5357 | 1.5357 | 0.0 | 72.18 Neigh | 0.2878 | 0.2878 | 0.2878 | 0.0 | 13.53 Comm | 0.098176 | 0.098176 | 0.098176 | 0.0 | 4.61 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2049 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837440 -125.36783 -125.36783 208.87187 -5.1844984 -2.5527464 634.35284 -125.36783 0 837500 -125.37936 -125.37936 2.6745681 -10.310723 10.167077 8.1673511 -125.37936 0 837600 -125.37977 -125.37977 -0.22615873 0.27033437 1.155006 -2.1038165 -125.37977 0 837700 -125.37978 -125.37978 0.74037648 0.97510552 0.15608561 1.0899383 -125.37978 0 837800 -125.37978 -125.37978 -0.0058104067 -0.0035748525 -0.0023410169 -0.011515351 -125.37978 0 837900 -125.37978 -125.37978 -0.020461172 -0.027631068 -0.033197532 -0.00055491428 -125.37978 0 838000 -125.37978 -125.37978 0.00045991924 0.00031942967 0.00045893787 0.00060139017 -125.37978 0 838100 -125.37978 -125.37978 -0.00060295618 -0.00067695458 -0.00044935509 -0.00068255887 -125.37978 0 838200 -125.37978 -125.37978 -2.4167543e-06 -2.4434265e-06 -2.4237892e-06 -2.3830473e-06 -125.37978 0 838300 -125.37978 -125.37978 3.2447154e-10 1.2467123e-09 -7.0156659e-10 4.2826891e-10 -125.37978 0 838343 -125.37978 -125.37978 -4.9772493e-10 -6.8759304e-10 -7.973839e-10 -8.1978646e-12 -125.37978 0 Loop time of 2.09929 on 1 procs for 903 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 = -125.367826339 -125.379781809 -125.379781809 Force two-norm initial, final = 1.60421 3.76844e-12 Force max component initial, final = 1.5664 1.96998e-12 Final line search alpha, max atom move = 1 1.96998e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 71.73 Neigh | 0.20607 | 0.20607 | 0.20607 | 0.0 | 9.82 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 5.34 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.05 Other | | 0.2742 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 Neighbor list builds = 123 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 : 838343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838343 -125.28726 -125.28726 192.17945 -16.392006 2.5750924 590.35526 -125.28726 0 838400 -125.29714 -125.29714 4.4594822 13.323527 -4.1241939 4.179113 -125.29714 0 838500 -125.29748 -125.29748 0.12639758 -1.1497126 3.5633728 -2.0344675 -125.29748 0 838600 -125.29748 -125.29748 -0.46539535 -0.95696326 -1.3174687 0.87824587 -125.29748 0 838700 -125.29748 -125.29748 1.0470844 0.27858098 2.8844987 -0.021826571 -125.29748 0 838800 -125.29748 -125.29748 0.09464875 -0.090775418 0.23172746 0.14299421 -125.29748 0 838900 -125.29748 -125.29748 0.041934204 0.074005446 0.0115596 0.040237567 -125.29748 0 839000 -125.29748 -125.29748 0.028903286 0.093880895 -0.020620003 0.013448965 -125.29748 0 839100 -125.29748 -125.29748 -0.0014328748 -0.0015169476 -0.001285605 -0.0014960718 -125.29748 0 839200 -125.29748 -125.29748 6.5373759e-06 1.6816274e-05 -1.04101e-05 1.3205953e-05 -125.29748 0 839300 -125.29748 -125.29748 -4.7749698e-08 7.3535173e-08 3.4165311e-07 -5.5843738e-07 -125.29748 0 839400 -125.29748 -125.29748 1.3993461e-08 1.2605002e-08 1.5532217e-08 1.3843165e-08 -125.29748 0 839500 -125.29748 -125.29748 1.1358526e-08 2.7237096e-08 -2.0984531e-08 2.7823013e-08 -125.29748 0 839559 -125.29748 -125.29748 -3.0099813e-10 -9.0038108e-10 7.5861855e-10 -7.6123186e-10 -125.29748 0 Loop time of 2.67809 on 1 procs for 1216 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 = -125.287255765 -125.29748461 -125.29748461 Force two-norm initial, final = 1.49307 3.74443e-12 Force max component initial, final = 1.4586 2.226e-12 Final line search alpha, max atom move = 1 2.226e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0788 | 2.0788 | 2.0788 | 0.0 | 77.62 Neigh | 0.22935 | 0.22935 | 0.22935 | 0.0 | 8.56 Comm | 0.071151 | 0.071151 | 0.071151 | 0.0 | 2.66 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.05 Other | | 0.2971 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 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 : 839559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839559 -125.28133 -125.28133 35.033668 8.5459732 -10.219825 106.77486 -125.28133 0 839600 -125.28167 -125.28167 2.1054911 1.9172276 -3.7664867 8.1657324 -125.28167 0 839700 -125.2817 -125.2817 0.081993012 -0.027433886 0.11374305 0.15966987 -125.2817 0 839800 -125.2817 -125.2817 0.15080585 0.16284578 0.35697521 -0.067403451 -125.2817 0 839900 -125.2817 -125.2817 0.027352823 0.013133509 0.018242845 0.050682114 -125.2817 0 840000 -125.2817 -125.2817 0.0063703311 0.013595455 -0.012436746 0.017952284 -125.2817 0 840063 -125.2817 -125.2817 -0.001877021 -0.00062397737 -0.001849493 -0.0031575926 -125.2817 0 Loop time of 1.01801 on 1 procs for 504 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 = -125.281329377 -125.281700894 -125.281700894 Force two-norm initial, final = 0.271882 9.22367e-06 Force max component initial, final = 0.263954 7.80575e-06 Final line search alpha, max atom move = 1 7.80575e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79869 | 0.79869 | 0.79869 | 0.0 | 78.46 Neigh | 0.065996 | 0.065996 | 0.065996 | 0.0 | 6.48 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 3.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.1204 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 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 : 840063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840063 -125.2014 -125.2014 171.51387 -19.53587 2.3938705 531.6836 -125.2014 0 840100 -125.20908 -125.20908 -58.577599 -75.704999 -52.804043 -47.223756 -125.20908 0 840200 -125.20962 -125.20962 -1.63095 -1.2841339 -1.4891783 -2.1195376 -125.20962 0 840300 -125.20963 -125.20963 0.36727122 0.41359638 0.35977097 0.32844632 -125.20963 0 840400 -125.20963 -125.20963 -0.078952024 0.034689884 0.19358907 -0.46513503 -125.20963 0 840500 -125.20963 -125.20963 -0.045518598 0.12919405 -0.1146891 -0.15106075 -125.20963 0 840600 -125.20963 -125.20963 -0.043983363 -0.022323324 -0.050651386 -0.058975378 -125.20963 0 840700 -125.20963 -125.20963 0.036846139 0.0075242582 0.046880577 0.056133581 -125.20963 0 840800 -125.20963 -125.20963 0.083754317 0.10900869 0.13610437 0.0061498875 -125.20963 0 840900 -125.20963 -125.20963 -0.00020903274 -0.00015653803 -0.00019706267 -0.00027349752 -125.20963 0 841000 -125.20963 -125.20963 -2.7352179e-06 -1.9306236e-06 -2.4672037e-06 -3.8078265e-06 -125.20963 0 841068 -125.20963 -125.20963 -2.6791125e-08 4.8955172e-08 -2.9050219e-07 1.6117365e-07 -125.20963 0 Loop time of 2.74732 on 1 procs for 1005 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 = -125.20140056 -125.209633856 -125.209633856 Force two-norm initial, final = 1.34471 2.33846e-09 Force max component initial, final = 1.3145 7.18549e-10 Final line search alpha, max atom move = 1 7.18549e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2683 | 2.2683 | 2.2683 | 0.0 | 82.56 Neigh | 0.14997 | 0.14997 | 0.14997 | 0.0 | 5.46 Comm | 0.091385 | 0.091385 | 0.091385 | 0.0 | 3.33 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.04 Other | | 0.2363 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 841068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841068 -125.14234 -125.14234 143.7529 -26.402139 2.8361936 454.82465 -125.14234 0 841100 -125.14792 -125.14792 -37.750962 -73.979769 -37.995362 -1.2777561 -125.14792 0 841200 -125.14843 -125.14843 -0.55247214 -0.089980656 -0.97276566 -0.59467012 -125.14843 0 841300 -125.14844 -125.14844 0.029697261 0.44764324 -0.35582647 -0.0027249835 -125.14844 0 841400 -125.14844 -125.14844 -0.17297967 -0.81175517 0.0055338301 0.28728232 -125.14844 0 841500 -125.14844 -125.14844 0.13421746 0.26897759 -0.19186114 0.32553594 -125.14844 0 841600 -125.14844 -125.14844 0.016492494 0.068257402 0.016880553 -0.035660473 -125.14844 0 841700 -125.14844 -125.14844 -0.027523324 -0.10474765 -0.041730009 0.063907688 -125.14844 0 841800 -125.14844 -125.14844 -0.004231237 -0.0097480833 0.00029370673 -0.0032393345 -125.14844 0 841900 -125.14844 -125.14844 -0.00027223474 -0.00027755845 -0.00020820474 -0.00033094102 -125.14844 0 842000 -125.14844 -125.14844 8.6649199e-08 2.148494e-07 7.0117445e-08 -2.501925e-08 -125.14844 0 842100 -125.14844 -125.14844 -1.6941676e-07 -2.5898845e-07 4.9043476e-09 -2.5416619e-07 -125.14844 0 842200 -125.14844 -125.14844 -1.8660861e-09 1.8371911e-09 -6.7425852e-09 -6.9286421e-10 -125.14844 0 842288 -125.14844 -125.14844 -7.9509426e-10 -7.0863883e-10 -3.5329401e-10 -1.3233499e-09 -125.14844 0 Loop time of 3.53481 on 1 procs for 1220 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.14234217 -125.148436278 -125.148436278 Force two-norm initial, final = 1.15159 4.0508e-12 Force max component initial, final = 1.12506 3.27343e-12 Final line search alpha, max atom move = 1 3.27343e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7944 | 2.7944 | 2.7944 | 0.0 | 79.05 Neigh | 0.23011 | 0.23011 | 0.23011 | 0.0 | 6.51 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 3.38 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.04 Other | | 0.3894 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 126 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 : 842288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842288 -125.09355 -125.09355 118.90478 -27.213406 4.8392243 379.08851 -125.09355 0 842300 -125.09698 -125.09698 -0.70137753 -3.6461293 -6.651052 8.1930486 -125.09698 0 842400 -125.0978 -125.0978 0.87586246 8.3622427 -6.1297841 0.39512875 -125.0978 0 842500 -125.09783 -125.09783 0.15464306 0.12581537 0.16859232 0.16952149 -125.09783 0 842600 -125.09783 -125.09783 0.034594887 0.12928323 -0.045127506 0.019628937 -125.09783 0 842700 -125.09783 -125.09783 -0.021596238 -0.010548937 -0.027091321 -0.027148457 -125.09783 0 842779 -125.09783 -125.09783 0.017753054 0.0058698612 0.032589544 0.014799757 -125.09783 0 Loop time of 1.55855 on 1 procs for 491 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 = -125.093554137 -125.097829746 -125.097829746 Force two-norm initial, final = 0.960692 9.0187e-05 Force max component initial, final = 0.938135 8.06771e-05 Final line search alpha, max atom move = 1 8.06771e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 71.67 Neigh | 0.20968 | 0.20968 | 0.20968 | 0.0 | 13.45 Comm | 0.083975 | 0.083975 | 0.083975 | 0.0 | 5.39 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.03 Other | | 0.1473 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 109 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 : 842779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842779 -125.05456 -125.05456 95.066062 -23.485919 3.9209512 304.76315 -125.05456 0 842800 -125.057 -125.057 19.859893 57.050541 58.279069 -55.74993 -125.057 0 842900 -125.05733 -125.05733 -0.93341868 2.3515439 -1.7393509 -3.4124491 -125.05733 0 843000 -125.05735 -125.05735 0.073326225 0.089080497 -0.17660545 0.30750363 -125.05735 0 843100 -125.05735 -125.05735 -0.10974609 -0.048580493 -0.47049804 0.18984028 -125.05735 0 843200 -125.05735 -125.05735 -0.079584869 0.10106707 -0.23159231 -0.10822936 -125.05735 0 843300 -125.05735 -125.05735 -0.071359667 -0.12607758 -0.043951154 -0.044050263 -125.05735 0 843400 -125.05735 -125.05735 -0.013997514 0.0030943222 -0.04191384 -0.0031730228 -125.05735 0 843500 -125.05735 -125.05735 -0.026173008 -0.047760792 -0.020894671 -0.0098635604 -125.05735 0 843600 -125.05735 -125.05735 0.00015486337 0.0010508943 0.00030648875 -0.000892793 -125.05735 0 843700 -125.05735 -125.05735 0.00080148562 0.0017805443 -0.0033960782 0.0040199907 -125.05735 0 843800 -125.05735 -125.05735 -0.00022818345 0.0002865894 -0.00042170669 -0.00054943307 -125.05735 0 843900 -125.05735 -125.05735 -7.7755093e-08 -4.1487927e-07 2.09745e-07 -2.8131003e-08 -125.05735 0 844000 -125.05735 -125.05735 -9.4552919e-09 -4.9558391e-09 -1.4713078e-08 -8.696959e-09 -125.05735 0 844100 -125.05735 -125.05735 1.1592e-10 4.3412382e-09 -2.0516989e-09 -1.9417792e-09 -125.05735 0 844128 -125.05735 -125.05735 -6.5398034e-10 7.0738801e-10 1.228708e-09 -3.898037e-09 -125.05735 0 Loop time of 2.75393 on 1 procs for 1349 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 = -125.054556499 -125.057350718 -125.057350718 Force two-norm initial, final = 0.772586 1.3101e-11 Force max component initial, final = 0.754489 9.65024e-12 Final line search alpha, max atom move = 1 9.65024e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 77.30 Neigh | 0.24159 | 0.24159 | 0.24159 | 0.0 | 8.77 Comm | 0.09181 | 0.09181 | 0.09181 | 0.0 | 3.33 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.02 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.06 Other | | 0.2894 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844128 -125.0249 -125.0249 70.691419 -22.675071 3.955236 230.79409 -125.0249 0 844200 -125.02648 -125.02648 -4.2713363 15.494689 -13.412306 -14.896392 -125.02648 0 844300 -125.02653 -125.02653 0.22260783 1.4384521 0.73045573 -1.5010843 -125.02653 0 844400 -125.02654 -125.02654 0.11508072 -0.54808978 -0.52225062 1.4155826 -125.02654 0 844500 -125.02654 -125.02654 -0.080424479 -0.17500185 -0.16612848 0.099856896 -125.02654 0 844600 -125.02654 -125.02654 0.10678694 0.12926382 0.14855124 0.042545757 -125.02654 0 844700 -125.02654 -125.02654 0.079674278 0.05749306 0.054258248 0.12727153 -125.02654 0 844800 -125.02654 -125.02654 0.0095089024 0.051538712 0.026199933 -0.049211938 -125.02654 0 844900 -125.02654 -125.02654 0.023372439 0.02423281 0.013912214 0.031972294 -125.02654 0 845000 -125.02654 -125.02654 0.00079960968 0.00047898331 8.0753961e-05 0.0018390918 -125.02654 0 845100 -125.02654 -125.02654 0.00011841943 0.00016143388 9.816278e-05 9.5661646e-05 -125.02654 0 845200 -125.02654 -125.02654 -2.5977304e-06 -2.2790829e-05 3.228737e-05 -1.7289733e-05 -125.02654 0 845270 -125.02654 -125.02654 -2.7779778e-09 -9.6293117e-10 -1.6945611e-10 -7.201546e-09 -125.02654 0 Loop time of 3.06106 on 1 procs for 1142 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 = -125.024903513 -125.026537477 -125.026537477 Force two-norm initial, final = 0.586257 2.1265e-11 Force max component initial, final = 0.571547 1.78342e-11 Final line search alpha, max atom move = 1 1.78342e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4031 | 2.4031 | 2.4031 | 0.0 | 78.50 Neigh | 0.25866 | 0.25866 | 0.25866 | 0.0 | 8.45 Comm | 0.089324 | 0.089324 | 0.089324 | 0.0 | 2.92 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.04 Other | | 0.3084 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 101 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 : 845270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845270 -125.00418 -125.00418 48.73155 -15.281229 0.26727691 161.2086 -125.00418 0 845300 -125.00491 -125.00491 -4.7554808 16.928841 -9.154427 -22.040856 -125.00491 0 845400 -125.00498 -125.00498 -0.077884067 -0.072840666 -0.06206454 -0.098746995 -125.00498 0 845500 -125.00499 -125.00499 -0.051379623 -0.045998108 -0.027831393 -0.080309367 -125.00499 0 845600 -125.00499 -125.00499 -0.10616707 -0.12542525 -0.06175095 -0.131325 -125.00499 0 845700 -125.00499 -125.00499 -0.00058495411 -0.0013928649 -0.0051086188 0.0047466213 -125.00499 0 845800 -125.00499 -125.00499 -0.0042931649 -0.017241984 0.034230105 -0.029867615 -125.00499 0 845900 -125.00499 -125.00499 -0.0002607912 -0.0032643353 0.00058404474 0.001897917 -125.00499 0 846000 -125.00499 -125.00499 0.010792606 0.0074746917 0.011787064 0.013116064 -125.00499 0 846100 -125.00499 -125.00499 -2.651231e-09 1.1439599e-07 8.0530128e-08 -2.0287981e-07 -125.00499 0 846200 -125.00499 -125.00499 -3.0830008e-08 -3.4341086e-08 -3.1030976e-08 -2.7117964e-08 -125.00499 0 846273 -125.00499 -125.00499 -2.5335235e-09 -5.244377e-10 -5.1241164e-10 -6.5637211e-09 -125.00499 0 Loop time of 1.73168 on 1 procs for 1003 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 = -125.004177576 -125.004985074 -125.004985074 Force two-norm initial, final = 0.409287 2.42637e-11 Force max component initial, final = 0.399319 1.62586e-11 Final line search alpha, max atom move = 1 1.62586e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 79.10 Neigh | 0.076326 | 0.076326 | 0.076326 | 0.0 | 4.41 Comm | 0.061898 | 0.061898 | 0.061898 | 0.0 | 3.57 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.07 Other | | 0.2223 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 846273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846273 -124.99204 -124.99204 28.638716 -8.5139511 1.2570753 93.173023 -124.99204 0 846300 -124.99229 -124.99229 2.0607226 2.554688 1.0151958 2.6122839 -124.99229 0 846400 -124.99232 -124.99232 0.20614321 0.22146845 0.20004453 0.19691664 -124.99232 0 846500 -124.99232 -124.99232 -0.23523502 -0.1258314 -0.24446452 -0.33540912 -124.99232 0 846600 -124.99232 -124.99232 -0.02055208 0.0078958492 -0.056961313 -0.012590776 -124.99232 0 846680 -124.99232 -124.99232 -0.006491888 -0.0046444418 0.017778851 -0.032610073 -124.99232 0 Loop time of 0.742766 on 1 procs for 407 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 = -124.992043524 -124.992322078 -124.992322078 Force two-norm initial, final = 0.236578 9.45581e-05 Force max component initial, final = 0.230832 8.07902e-05 Final line search alpha, max atom move = 1 8.07902e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57031 | 0.57031 | 0.57031 | 0.0 | 76.78 Neigh | 0.0705 | 0.0705 | 0.0705 | 0.0 | 9.49 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 3.50 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.06 Other | | 0.07539 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 846680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846680 -124.98839 -124.98839 10.118426 0.31582083 1.6768643 28.362592 -124.98839 0 846700 -124.98842 -124.98842 0.22571097 1.8795367 1.0165869 -2.2189907 -124.98842 0 846800 -124.98842 -124.98842 -0.66820488 -1.183073 -0.73576268 -0.08577897 -124.98842 0 846900 -124.98842 -124.98842 -0.17411995 -0.22207765 -0.31577711 0.015494917 -124.98842 0 847000 -124.98842 -124.98842 -0.11164323 -0.088353222 -0.094853861 -0.15172261 -124.98842 0 847100 -124.98842 -124.98842 0.013566718 0.012779004 0.013172503 0.014748647 -124.98842 0 847200 -124.98842 -124.98842 -0.00087079389 -0.0013645786 -0.00081800289 -0.00042980013 -124.98842 0 847300 -124.98842 -124.98842 5.5591629e-06 0.0001333691 4.2232633e-05 -0.00015892424 -124.98842 0 847400 -124.98842 -124.98842 4.35442e-05 -2.4023883e-05 0.00010357292 5.1083566e-05 -124.98842 0 847500 -124.98842 -124.98842 8.6064638e-09 2.0000648e-08 3.5748529e-08 -2.9929785e-08 -124.98842 0 847506 -124.98842 -124.98842 1.7198609e-08 2.7872187e-08 4.507545e-08 -2.135181e-08 -124.98842 0 Loop time of 1.48569 on 1 procs for 826 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 = -124.988392212 -124.98841926 -124.98841926 Force two-norm initial, final = 0.0719039 1.44076e-10 Force max component initial, final = 0.0702743 1.11687e-10 Final line search alpha, max atom move = 1 1.11687e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 85.73 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 1.07 Comm | 0.057693 | 0.057693 | 0.057693 | 0.0 | 3.88 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.07 Other | | 0.137 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 847506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847506 -124.99319 -124.99319 -10.256253 3.292786 -1.1954517 -32.866093 -124.99319 0 847600 -124.99323 -124.99323 0.12439118 -0.26505858 0.076775601 0.56145652 -124.99323 0 847700 -124.99323 -124.99323 -0.024822724 -0.053130453 -0.031579015 0.010241296 -124.99323 0 847800 -124.99323 -124.99323 -0.053146483 -0.068000557 0.0069112499 -0.098350144 -124.99323 0 847900 -124.99323 -124.99323 0.0017532852 0.0055908412 0.0083921312 -0.0087231169 -124.99323 0 848000 -124.99323 -124.99323 -3.5636726e-05 0.00013111501 -0.00019427379 -4.3751397e-05 -124.99323 0 848100 -124.99323 -124.99323 -1.0333011e-07 -2.2689346e-06 1.4894976e-06 4.6944662e-07 -124.99323 0 848200 -124.99323 -124.99323 2.0278079e-09 2.6209983e-09 6.2323141e-09 -2.7698889e-09 -124.99323 0 848300 -124.99323 -124.99323 2.7822778e-09 -9.0618991e-09 1.5400047e-09 1.5868728e-08 -124.99323 0 848329 -124.99323 -124.99323 -1.9106212e-10 3.6243359e-10 -1.8919315e-10 -7.4642681e-10 -124.99323 0 Loop time of 1.65544 on 1 procs for 823 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 = -124.99318791 -124.993225591 -124.993225591 Force two-norm initial, final = 0.0836875 2.82554e-12 Force max component initial, final = 0.0814355 1.84949e-12 Final line search alpha, max atom move = 1 1.84949e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 81.43 Neigh | 0.057312 | 0.057312 | 0.057312 | 0.0 | 3.46 Comm | 0.055728 | 0.055728 | 0.055728 | 0.0 | 3.37 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.1932 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 848329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848329 -125.00641 -125.00641 -29.737834 8.6073786 -1.4227708 -96.398111 -125.00641 0 848400 -125.00671 -125.00671 0.79783931 -10.905127 7.9999903 5.2986541 -125.00671 0 848500 -125.00672 -125.00672 0.51492599 0.27834355 0.72485021 0.54158419 -125.00672 0 848600 -125.00672 -125.00672 -0.48058327 0.71383458 -1.0871051 -1.0684793 -125.00672 0 848700 -125.00672 -125.00672 0.12027695 0.5256819 -1.874095 1.709244 -125.00672 0 848800 -125.00672 -125.00672 0.014427251 -0.0010124074 0.024505871 0.019788289 -125.00672 0 848900 -125.00672 -125.00672 0.0056072638 -0.0027185662 -0.0098812247 0.029421582 -125.00672 0 849000 -125.00672 -125.00672 0.011083664 -0.0038133859 0.036521868 0.00054251071 -125.00672 0 849100 -125.00672 -125.00672 0.00018464302 -0.0014391724 1.8171561e-05 0.0019749299 -125.00672 0 849200 -125.00672 -125.00672 1.056659e-05 0.00091240692 -0.00047014061 -0.00041056655 -125.00672 0 849255 -125.00672 -125.00672 -0.00021846877 -0.00024766628 0.0006452312 -0.0010529712 -125.00672 0 Loop time of 1.69675 on 1 procs for 926 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 = -125.006408856 -125.006717598 -125.006717598 Force two-norm initial, final = 0.244624 3.2434e-06 Force max component initial, final = 0.238846 2.60894e-06 Final line search alpha, max atom move = 1 2.60894e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3349 | 1.3349 | 1.3349 | 0.0 | 78.67 Neigh | 0.12629 | 0.12629 | 0.12629 | 0.0 | 7.44 Comm | 0.065416 | 0.065416 | 0.065416 | 0.0 | 3.86 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.06 Other | | 0.1687 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849255 -125.02828 -125.02828 -48.601504 12.423305 -1.1973963 -157.03042 -125.02828 0 849300 -125.02906 -125.02906 -1.7503803 -0.27098822 1.2705245 -6.2506772 -125.02906 0 849400 -125.02911 -125.02911 0.22568542 4.0741231 1.0178019 -4.4148687 -125.02911 0 849500 -125.02911 -125.02911 -0.046697199 0.045614507 0.031709574 -0.21741568 -125.02911 0 849600 -125.02911 -125.02911 -0.15885216 -0.10251859 -0.18026025 -0.19377763 -125.02911 0 849700 -125.02911 -125.02911 0.075431948 0.092737074 0.13186364 0.001695128 -125.02911 0 849800 -125.02911 -125.02911 0.030492545 0.0047393918 0.037913185 0.048825058 -125.02911 0 849900 -125.02911 -125.02911 0.029551406 -0.00071021574 0.038805592 0.050558842 -125.02911 0 850000 -125.02911 -125.02911 0.00075123163 -0.017231678 0.036285353 -0.016799981 -125.02911 0 850100 -125.02911 -125.02911 0.00078514068 0.00060776461 0.00093313602 0.0008145214 -125.02911 0 850200 -125.02911 -125.02911 0.00041208163 0.00058627394 0.00019940688 0.00045056408 -125.02911 0 850300 -125.02911 -125.02911 2.3631805e-06 2.661369e-06 3.9668883e-06 4.6128422e-07 -125.02911 0 850400 -125.02911 -125.02911 -7.1034942e-08 4.4622459e-08 -1.9228762e-07 -6.5439661e-08 -125.02911 0 850500 -125.02911 -125.02911 -2.8079706e-10 -1.3018345e-09 5.0823132e-10 -4.8788054e-11 -125.02911 0 850521 -125.02911 -125.02911 3.6902185e-09 -4.0132251e-09 8.443937e-09 6.6399437e-09 -125.02911 0 Loop time of 2.33772 on 1 procs for 1266 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 = -125.028275787 -125.029111738 -125.029111738 Force two-norm initial, final = 0.398136 2.8602e-11 Force max component initial, final = 0.389032 2.09159e-11 Final line search alpha, max atom move = 1 2.09159e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8507 | 1.8507 | 1.8507 | 0.0 | 79.17 Neigh | 0.095991 | 0.095991 | 0.095991 | 0.0 | 4.11 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 5.38 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.06 Other | | 0.2636 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 850521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850521 -125.05913 -125.05913 -67.4187 17.806751 -3.3460501 -216.7168 -125.05913 0 850600 -125.06071 -125.06071 -0.060947089 0.022542697 -0.59301884 0.38763488 -125.06071 0 850700 -125.06076 -125.06076 -0.0987942 0.36125611 0.018707301 -0.67634601 -125.06076 0 850800 -125.06076 -125.06076 -0.040582858 0.018952893 -0.071783673 -0.068917794 -125.06076 0 850900 -125.06076 -125.06076 0.0098202809 0.021616684 0.038329035 -0.030484877 -125.06076 0 851000 -125.06076 -125.06076 -0.00047076631 -0.00044059176 -0.00061731023 -0.00035439693 -125.06076 0 851100 -125.06076 -125.06076 -3.4790708e-05 0.00013903676 -7.4777985e-05 -0.00016863089 -125.06076 0 851135 -125.06076 -125.06076 2.7417036e-08 5.3205753e-08 7.8311827e-07 -7.5407291e-07 -125.06076 0 Loop time of 1.35665 on 1 procs for 614 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 = -125.059134407 -125.060759802 -125.060759802 Force two-norm initial, final = 0.549638 6.6675e-09 Force max component initial, final = 0.536805 1.93934e-09 Final line search alpha, max atom move = 1 1.93934e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 79.65 Neigh | 0.11119 | 0.11119 | 0.11119 | 0.0 | 8.20 Comm | 0.036969 | 0.036969 | 0.036969 | 0.0 | 2.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.1271 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 112 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 : 851135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851135 -125.09943 -125.09943 -85.056069 21.519313 -3.00509 -273.68243 -125.09943 0 851200 -125.10197 -125.10197 1.767504 -1.9382883 -2.7795837 10.020384 -125.10197 0 851300 -125.1021 -125.1021 0.19766923 0.051738117 0.34327468 0.1979949 -125.1021 0 851400 -125.1021 -125.1021 0.0025061585 -0.0046908084 0.064014631 -0.051805347 -125.1021 0 851500 -125.1021 -125.1021 -0.019105167 -0.02069211 -0.019085139 -0.017538252 -125.1021 0 851600 -125.1021 -125.1021 -0.00030103338 -0.00094207588 -0.00079619056 0.00083516629 -125.1021 0 851700 -125.1021 -125.1021 5.2542184e-07 4.9847505e-07 6.1347253e-07 4.6431793e-07 -125.1021 0 851800 -125.1021 -125.1021 1.0669877e-09 2.4454709e-09 8.8493491e-10 -1.2944267e-10 -125.1021 0 851877 -125.1021 -125.1021 1.0427286e-09 6.2968573e-10 1.5889525e-09 9.0954744e-10 -125.1021 0 Loop time of 1.72156 on 1 procs for 742 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 = -125.099430598 -125.102100487 -125.102100487 Force two-norm initial, final = 0.694042 5.94661e-12 Force max component initial, final = 0.677738 3.93371e-12 Final line search alpha, max atom move = 1 3.93371e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 77.57 Neigh | 0.097326 | 0.097326 | 0.097326 | 0.0 | 5.65 Comm | 0.072287 | 0.072287 | 0.072287 | 0.0 | 4.20 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.2156 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 100 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 : 851877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851877 -125.14961 -125.14961 -105.57742 20.914525 -4.5388276 -333.10796 -125.14961 0 851900 -125.15308 -125.15308 14.388458 26.902074 -6.0976632 22.360964 -125.15308 0 852000 -125.1536 -125.1536 -0.47793917 0.15474317 -1.7301761 0.14161547 -125.1536 0 852100 -125.15362 -125.15362 0.0055211454 -0.65088821 -1.0272172 1.6946688 -125.15362 0 852200 -125.15362 -125.15362 -0.40908811 0.25504157 -0.49981699 -0.98248893 -125.15362 0 852300 -125.15362 -125.15362 -0.11553585 -0.45471108 -0.1434792 0.25158273 -125.15362 0 852400 -125.15362 -125.15362 0.019339699 0.053432831 -0.19682475 0.20141101 -125.15362 0 852500 -125.15362 -125.15362 0.10425781 0.19180672 0.18875254 -0.067785832 -125.15362 0 852600 -125.15362 -125.15362 -0.00056362474 0.013477862 -0.023742878 0.0085741424 -125.15362 0 852700 -125.15362 -125.15362 0.0048982312 0.00053937118 -0.0018824393 0.016037762 -125.15362 0 852800 -125.15362 -125.15362 0.00049999882 0.00046966027 0.00086086963 0.00016946655 -125.15362 0 852900 -125.15362 -125.15362 -4.4751152e-06 -7.3705685e-05 9.9378859e-05 -3.9098519e-05 -125.15362 0 853000 -125.15362 -125.15362 3.5848854e-08 3.1908104e-08 5.071111e-08 2.4927348e-08 -125.15362 0 853057 -125.15362 -125.15362 -6.2072458e-09 -3.0496091e-09 -6.888199e-09 -8.6839293e-09 -125.15362 0 Loop time of 3.07282 on 1 procs for 1180 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 = -125.149609468 -125.153619386 -125.153619386 Force two-norm initial, final = 0.843661 5.28725e-11 Force max component initial, final = 0.824636 2.14977e-11 Final line search alpha, max atom move = 1 2.14977e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3303 | 2.3303 | 2.3303 | 0.0 | 75.84 Neigh | 0.23665 | 0.23665 | 0.23665 | 0.0 | 7.70 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 4.26 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.04 Other | | 0.3734 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 853057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853057 -125.21014 -125.21014 -123.93144 20.646231 -3.843739 -388.59682 -125.21014 0 853100 -125.21544 -125.21544 -10.225108 -1.0734244 35.959092 -65.560993 -125.21544 0 853200 -125.21572 -125.21572 -1.4394432 -0.82922367 0.95535141 -4.4444575 -125.21572 0 853300 -125.21573 -125.21573 0.27063026 -0.40567301 1.2212032 -0.0036393873 -125.21573 0 853400 -125.21573 -125.21573 0.015562027 -0.28717714 0.10980759 0.22405564 -125.21573 0 853500 -125.21573 -125.21573 0.00062604599 -0.021147769 -0.0024470156 0.025472922 -125.21573 0 853600 -125.21573 -125.21573 0.00489672 0.0044622253 0.0038596363 0.0063682984 -125.21573 0 853700 -125.21573 -125.21573 7.8981078e-05 -0.00028588316 -0.00020473567 0.00072756207 -125.21573 0 853800 -125.21573 -125.21573 -1.6721464e-07 -1.0249014e-07 -2.7020052e-07 -1.2895326e-07 -125.21573 0 853836 -125.21573 -125.21573 9.7544859e-09 1.2561484e-08 1.4449349e-08 2.2526239e-09 -125.21573 0 Loop time of 1.82086 on 1 procs for 779 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 = -125.210137993 -125.215727126 -125.215727126 Force two-norm initial, final = 0.983636 1.10715e-10 Force max component initial, final = 0.961629 3.57422e-11 Final line search alpha, max atom move = 1 3.57422e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 78.19 Neigh | 0.16377 | 0.16377 | 0.16377 | 0.0 | 8.99 Comm | 0.06862 | 0.06862 | 0.06862 | 0.0 | 3.77 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.05 Other | | 0.1636 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 418.793 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853836 -125.28129 -125.28129 -142.16523 17.171536 -3.0841137 -440.58311 -125.28129 0 853900 -125.28839 -125.28839 1.0385671 1.7394399 1.0433554 0.33290599 -125.28839 0 854000 -125.28865 -125.28865 0.51480817 0.87100086 1.1430927 -0.46966911 -125.28865 0 854100 -125.28865 -125.28865 0.040416629 0.059277985 0.042846232 0.019125669 -125.28865 0 854200 -125.28865 -125.28865 -0.047186575 -0.012656244 -0.12257419 -0.0063292965 -125.28865 0 854300 -125.28865 -125.28865 -1.697823e-05 6.8604231e-05 1.9463448e-05 -0.00013900237 -125.28865 0 854400 -125.28865 -125.28865 -1.211029e-05 -5.8517004e-05 -6.6087139e-05 8.8273274e-05 -125.28865 0 854500 -125.28865 -125.28865 3.3315948e-07 1.3458065e-06 1.7927782e-06 -2.1391063e-06 -125.28865 0 854600 -125.28865 -125.28865 3.4585559e-09 2.7326533e-08 -2.945267e-08 1.2501804e-08 -125.28865 0 854685 -125.28865 -125.28865 -4.2251507e-10 7.8337548e-10 7.3520196e-10 -2.7861226e-09 -125.28865 0 Loop time of 2.01573 on 1 procs for 849 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 = -125.281294813 -125.288652624 -125.288652624 Force two-norm initial, final = 1.11453 8.39283e-12 Force max component initial, final = 1.08978 6.89154e-12 Final line search alpha, max atom move = 1 6.89154e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 77.15 Neigh | 0.21846 | 0.21846 | 0.21846 | 0.0 | 10.84 Comm | 0.069671 | 0.069671 | 0.069671 | 0.0 | 3.46 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.04 Other | | 0.1714 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 122 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 : 854685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854685 -125.36299 -125.36299 -158.63026 11.467351 0.26963468 -487.62776 -125.36299 0 854700 -125.37054 -125.37054 0.57807782 91.030131 129.75217 -219.04807 -125.37054 0 854800 -125.37214 -125.37214 -0.91932013 -2.7362535 2.5555257 -2.5772327 -125.37214 0 854900 -125.37216 -125.37216 0.13801224 -1.5538941 -0.72483221 2.692763 -125.37216 0 855000 -125.37216 -125.37216 0.0054655068 0.035158481 -0.085762179 0.067000218 -125.37216 0 855100 -125.37216 -125.37216 0.038110957 0.035812885 0.033088384 0.045431601 -125.37216 0 855200 -125.37216 -125.37216 0.0082802552 -0.00054184792 0.0058241716 0.019558442 -125.37216 0 855300 -125.37216 -125.37216 0.022409848 0.043550013 0.0062093003 0.017470229 -125.37216 0 855400 -125.37216 -125.37216 0.030919748 0.032700495 0.12114122 -0.061082474 -125.37216 0 855500 -125.37216 -125.37216 -0.016934628 0.0025337012 -0.023335725 -0.030001861 -125.37216 0 855600 -125.37216 -125.37216 -7.7353706e-05 4.5115811e-05 -9.4739689e-05 -0.00018243724 -125.37216 0 855700 -125.37216 -125.37216 -1.47674e-07 2.6501783e-06 -1.9628576e-07 -2.8969146e-06 -125.37216 0 855800 -125.37216 -125.37216 -8.3921398e-09 -9.5584986e-09 -7.3954916e-09 -8.2224292e-09 -125.37216 0 855821 -125.37216 -125.37216 -8.6007966e-08 -7.3788372e-08 -8.6648348e-08 -9.7587178e-08 -125.37216 0 Loop time of 2.35455 on 1 procs for 1136 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 = -125.362992338 -125.372160919 -125.372160919 Force two-norm initial, final = 1.2328 3.71306e-10 Force max component initial, final = 1.20552 2.41264e-10 Final line search alpha, max atom move = 1 2.41264e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8557 | 1.8557 | 1.8557 | 0.0 | 78.81 Neigh | 0.20944 | 0.20944 | 0.20944 | 0.0 | 8.90 Comm | 0.080331 | 0.080331 | 0.080331 | 0.0 | 3.41 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.05 Other | | 0.2075 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 146 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 : 855821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855821 -125.45393 -125.45393 -173.86184 -1.2865563 1.0997742 -521.39874 -125.45393 0 855900 -125.46432 -125.46432 7.8393607 11.949816 3.2214763 8.3467895 -125.46432 0 856000 -125.46468 -125.46468 0.54336057 0.89066219 0.84133373 -0.10191421 -125.46468 0 856100 -125.4647 -125.4647 0.055070098 -0.19991633 0.2310253 0.13410133 -125.4647 0 856200 -125.4647 -125.4647 -0.028891938 -0.32343163 0.050377199 0.18637862 -125.4647 0 856300 -125.4647 -125.4647 -0.20217878 -0.086142091 -0.11714853 -0.40324573 -125.4647 0 856400 -125.4647 -125.4647 0.0050304098 0.039510375 0.0028191666 -0.027238312 -125.4647 0 856500 -125.4647 -125.4647 0.00044662452 -0.00072341667 -0.0017711108 0.0038344011 -125.4647 0 856526 -125.4647 -125.4647 4.2846164e-06 8.9325172e-06 -1.6050885e-05 1.9972217e-05 -125.4647 0 Loop time of 1.81712 on 1 procs for 705 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 = -125.453927124 -125.464696294 -125.464696294 Force two-norm initial, final = 1.31799 2.12714e-06 Force max component initial, final = 1.28829 5.37288e-07 Final line search alpha, max atom move = 1 5.37288e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 66.64 Neigh | 0.36009 | 0.36009 | 0.36009 | 0.0 | 19.82 Comm | 0.049775 | 0.049775 | 0.049775 | 0.0 | 2.74 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.1952 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856526 -125.55121 -125.55121 -180.22718 -17.033785 9.6539665 -533.30173 -125.55121 0 856600 -125.56247 -125.56247 -2.9225389 -7.2947591 -6.1743327 4.701475 -125.56247 0 856700 -125.56273 -125.56273 2.9485327 1.7242987 4.5113832 2.6099163 -125.56273 0 856800 -125.56274 -125.56274 -0.55089083 -0.22424108 -0.17090444 -1.257527 -125.56274 0 856900 -125.56274 -125.56274 -0.048424017 -0.054937115 0.019748898 -0.11008383 -125.56274 0 857000 -125.56274 -125.56274 -0.0083613822 -0.00048690907 -0.023791738 -0.00080549916 -125.56274 0 857100 -125.56274 -125.56274 -0.00057683461 0.0021048751 0.00042858217 -0.0042639611 -125.56274 0 857200 -125.56274 -125.56274 0.00021978817 0.00039217297 0.00019342465 7.3766895e-05 -125.56274 0 857300 -125.56274 -125.56274 3.2526592e-06 4.0177988e-06 1.6671474e-05 -1.0931295e-05 -125.56274 0 857400 -125.56274 -125.56274 4.4283953e-08 3.1540513e-08 4.305657e-08 5.8254777e-08 -125.56274 0 857500 -125.56274 -125.56274 9.5758094e-09 8.6950971e-09 8.4245647e-09 1.1607766e-08 -125.56274 0 857600 -125.56274 -125.56274 -2.8874123e-09 -6.4227963e-09 1.5299265e-09 -3.769367e-09 -125.56274 0 857617 -125.56274 -125.56274 -1.1314638e-09 -1.5228748e-09 -2.616157e-10 -1.609901e-09 -125.56274 0 Loop time of 2.59853 on 1 procs for 1091 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 = -125.551209164 -125.562737048 -125.562737048 Force two-norm initial, final = 1.3493 6.16111e-12 Force max component initial, final = 1.31691 3.9757e-12 Final line search alpha, max atom move = 1 3.9757e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0358 | 2.0358 | 2.0358 | 0.0 | 78.34 Neigh | 0.1609 | 0.1609 | 0.1609 | 0.0 | 6.19 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 4.34 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.05 Other | | 0.2874 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48656 Ave neighs/atom = 419.448 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857617 -125.64887 -125.64887 -178.04633 -39.305052 20.289552 -515.1235 -125.64887 0 857700 -125.65958 -125.65958 -1.442306 -1.5157004 4.7292878 -7.5405054 -125.65958 0 857800 -125.6598 -125.6598 -3.2088285 -3.7234145 -6.0655763 0.16250538 -125.6598 0 857900 -125.65982 -125.65982 1.2839658 1.5937129 0.15031799 2.1078664 -125.65982 0 858000 -125.65982 -125.65982 0.0385664 0.038934786 0.042298488 0.034465927 -125.65982 0 858100 -125.65982 -125.65982 0.00013694935 0.0014514413 0.0019468131 -0.0029874064 -125.65982 0 858200 -125.65982 -125.65982 3.0147823e-08 3.2518496e-07 2.7667048e-07 -5.1141197e-07 -125.65982 0 858300 -125.65982 -125.65982 -2.990083e-08 5.737136e-09 -4.193111e-08 -5.3508516e-08 -125.65982 0 858337 -125.65982 -125.65982 -1.6315367e-09 -1.0451596e-10 9.7235054e-10 -5.7624448e-09 -125.65982 0 Loop time of 1.83286 on 1 procs for 720 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 = -125.648872529 -125.659816167 -125.659816167 Force two-norm initial, final = 1.30726 1.48295e-11 Force max component initial, final = 1.27127 1.42224e-11 Final line search alpha, max atom move = 1 1.42224e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2304 | 1.2304 | 1.2304 | 0.0 | 67.13 Neigh | 0.34647 | 0.34647 | 0.34647 | 0.0 | 18.90 Comm | 0.095734 | 0.095734 | 0.095734 | 0.0 | 5.22 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.1592 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858337 -125.7376 -125.7376 -159.17531 -64.220438 39.629363 -452.93484 -125.7376 0 858400 -125.74569 -125.74569 -7.5049889 -6.0715812 -4.1392719 -12.304114 -125.74569 0 858500 -125.74604 -125.74604 1.9740573 2.145957 1.7445337 2.0316811 -125.74604 0 858600 -125.74604 -125.74604 -0.092081986 -0.14139824 0.21843221 -0.35327993 -125.74604 0 858700 -125.74604 -125.74604 -0.4265068 0.83051699 -1.1383333 -0.9717041 -125.74604 0 858800 -125.74604 -125.74604 -0.0057087404 -0.0072541818 -0.0084207211 -0.0014513183 -125.74604 0 858900 -125.74604 -125.74604 -0.0010421035 -0.0034093349 -0.0069554847 0.007238509 -125.74604 0 859000 -125.74604 -125.74604 -7.7341057e-06 -1.7639072e-05 -8.3126313e-05 7.7563067e-05 -125.74604 0 859100 -125.74604 -125.74604 -1.0556833e-07 -8.1220127e-08 -1.0126736e-07 -1.342175e-07 -125.74604 0 859107 -125.74604 -125.74604 -7.780401e-09 5.2615171e-08 -4.3081186e-07 3.5485548e-07 -125.74604 0 Loop time of 2.00447 on 1 procs for 770 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 = -125.737603684 -125.746040488 -125.746040488 Force two-norm initial, final = 1.16049 1.70088e-09 Force max component initial, final = 1.11716 1.06204e-09 Final line search alpha, max atom move = 1 1.06204e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 73.66 Neigh | 0.15139 | 0.15139 | 0.15139 | 0.0 | 7.55 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 6.20 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.2512 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 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 : 859107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859107 -125.80491 -125.80491 -117.05957 -87.217361 65.303405 -329.26476 -125.80491 0 859200 -125.80936 -125.80936 -2.4773519 -1.5331036 15.088244 -20.987196 -125.80936 0 859300 -125.8094 -125.8094 -0.35161116 0.82889726 -1.181203 -0.70252778 -125.8094 0 859400 -125.80941 -125.80941 -0.075975507 -0.054611904 0.02923894 -0.20255356 -125.80941 0 859500 -125.80941 -125.80941 0.060689711 0.052416452 0.054092412 0.075560269 -125.80941 0 859600 -125.80941 -125.80941 0.017656504 0.055824639 0.012648381 -0.015503507 -125.80941 0 859700 -125.80941 -125.80941 0.0061165807 -0.0067254147 -0.0077387535 0.03281391 -125.80941 0 859800 -125.80941 -125.80941 0.013920552 0.024033017 -0.017934799 0.035663437 -125.80941 0 859900 -125.80941 -125.80941 -0.017107845 -0.032504349 -0.0079511927 -0.010867993 -125.80941 0 860000 -125.80941 -125.80941 -6.0016523e-05 -4.0273987e-05 -0.00010146028 -3.8315303e-05 -125.80941 0 860071 -125.80941 -125.80941 -1.0925754e-05 -4.9205669e-06 -1.0251775e-05 -1.7604921e-05 -125.80941 0 Loop time of 2.08522 on 1 procs for 964 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 = -125.80490668 -125.809405577 -125.809405577 Force two-norm initial, final = 0.875609 5.4154e-08 Force max component initial, final = 0.811743 4.34056e-08 Final line search alpha, max atom move = 1 4.34056e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 71.44 Neigh | 0.30457 | 0.30457 | 0.30457 | 0.0 | 14.61 Comm | 0.090704 | 0.090704 | 0.090704 | 0.0 | 4.35 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.05 Other | | 0.199 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860071 -125.83967 -125.83967 -66.041359 -112.62369 89.791839 -175.29223 -125.83967 0 860100 -125.84074 -125.84074 -36.111922 -33.386467 -32.90425 -42.045049 -125.84074 0 860200 -125.84083 -125.84083 0.78918119 0.48697546 0.45415438 1.4264137 -125.84083 0 860300 -125.84084 -125.84084 0.043459056 0.20692749 -0.051165756 -0.025384566 -125.84084 0 860400 -125.84084 -125.84084 -0.039532116 -0.11595233 0.011956425 -0.014600437 -125.84084 0 860500 -125.84084 -125.84084 0.0082908174 0.0080513652 0.032524908 -0.015703822 -125.84084 0 860600 -125.84084 -125.84084 0.0088376707 0.0027843958 0.0093303973 0.014398219 -125.84084 0 860700 -125.84084 -125.84084 9.3341056e-06 9.180101e-05 -8.7532855e-06 -5.5045408e-05 -125.84084 0 860800 -125.84084 -125.84084 1.7963754e-06 1.773869e-06 1.9086258e-06 1.7066314e-06 -125.84084 0 860900 -125.84084 -125.84084 -1.7841064e-09 -2.0604631e-09 -1.9348037e-09 -1.3570524e-09 -125.84084 0 860997 -125.84084 -125.84084 1.241825e-10 5.5381142e-10 -3.7609734e-10 1.9483343e-10 -125.84084 0 Loop time of 1.70966 on 1 procs for 926 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 = -125.83967405 -125.840842152 -125.840842152 Force two-norm initial, final = 0.567298 2.16345e-12 Force max component initial, final = 0.432009 1.36484e-12 Final line search alpha, max atom move = 1 1.36484e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 80.58 Neigh | 0.10536 | 0.10536 | 0.10536 | 0.0 | 6.16 Comm | 0.058177 | 0.058177 | 0.058177 | 0.0 | 3.40 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.06 Other | | 0.1671 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 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 : 860997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860997 -125.8389 -125.8389 2.8024558 -116.40587 111.15836 13.654875 -125.8389 0 861000 -125.83896 -125.83896 -0.093480781 -1.1957406 0.19043995 0.72485834 -125.83896 0 861100 -125.83897 -125.83897 -0.13323336 -0.1093809 -0.24146241 -0.048856759 -125.83897 0 861200 -125.83897 -125.83897 0.030219449 0.031889622 0.039856655 0.01891207 -125.83897 0 861300 -125.83897 -125.83897 -0.0081272165 -0.0032417495 -0.002027907 -0.019111993 -125.83897 0 861400 -125.83897 -125.83897 -0.00063424256 -0.00013832815 -0.0012116312 -0.0005527683 -125.83897 0 861500 -125.83897 -125.83897 -6.7182263e-07 -5.4205932e-08 -6.0434248e-08 -1.9008277e-06 -125.83897 0 861600 -125.83897 -125.83897 -5.222398e-07 -3.9230127e-07 -3.220591e-07 -8.5235903e-07 -125.83897 0 861616 -125.83897 -125.83897 6.2678364e-09 -2.2816582e-08 2.8640699e-08 1.2979393e-08 -125.83897 0 Loop time of 1.66888 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 = -125.838899559 -125.838967293 -125.838967293 Force two-norm initial, final = 0.398109 1.2274e-10 Force max component initial, final = 0.286834 7.05587e-11 Final line search alpha, max atom move = 1 7.05587e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 81.10 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 1.41 Comm | 0.084116 | 0.084116 | 0.084116 | 0.0 | 5.04 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.04 Other | | 0.207 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 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 : 861616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861616 -125.80976 -125.80976 57.358637 -112.44447 121.40178 163.1186 -125.80976 0 861700 -125.81078 -125.81078 5.1854342 6.8464475 5.7938965 2.9159586 -125.81078 0 861800 -125.81079 -125.81079 0.04369014 0.14365576 -0.29037776 0.27779242 -125.81079 0 861900 -125.81079 -125.81079 -0.067324349 -0.09002028 0.045037921 -0.15699069 -125.81079 0 862000 -125.81079 -125.81079 -0.022865857 -0.033401566 0.0090226167 -0.044218621 -125.81079 0 862100 -125.81079 -125.81079 0.00010960136 -0.0005128096 0.00023945857 0.00060215512 -125.81079 0 862200 -125.81079 -125.81079 1.1864495e-05 2.4792639e-05 1.396468e-05 -3.1638332e-06 -125.81079 0 862300 -125.81079 -125.81079 -1.8358815e-05 -2.7580101e-06 -2.4477023e-05 -2.7841411e-05 -125.81079 0 862400 -125.81079 -125.81079 6.8139867e-09 -3.4206452e-08 4.747289e-08 7.1755218e-09 -125.81079 0 862494 -125.81079 -125.81079 6.764257e-10 1.1024518e-10 1.628964e-09 2.9006791e-10 -125.81079 0 Loop time of 2.46402 on 1 procs for 878 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 = -125.809757552 -125.810790144 -125.810790144 Force two-norm initial, final = 0.580266 8.37154e-12 Force max component initial, final = 0.40194 4.01374e-12 Final line search alpha, max atom move = 1 4.01374e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9776 | 1.9776 | 1.9776 | 0.0 | 80.26 Neigh | 0.12891 | 0.12891 | 0.12891 | 0.0 | 5.23 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 4.32 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.2498 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 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 : 862494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862494 -125.76492 -125.76492 92.585456 -100.22596 120.83463 257.1477 -125.76492 0 862500 -125.76648 -125.76648 -22.094265 -146.92626 96.991182 -16.347716 -125.76648 0 862600 -125.76727 -125.76727 -1.8222781 -2.3836267 -1.876181 -1.2070266 -125.76727 0 862700 -125.76728 -125.76728 -0.14391195 0.0078609628 -0.15095322 -0.28864359 -125.76728 0 862800 -125.76728 -125.76728 -0.057235958 -0.028826579 -0.064396887 -0.078484407 -125.76728 0 862900 -125.76728 -125.76728 0.068034494 0.0086384167 0.13382604 0.061639022 -125.76728 0 862994 -125.76728 -125.76728 0.0016772194 -0.00058380507 0.0026323744 0.0029830888 -125.76728 0 Loop time of 1.36154 on 1 procs for 500 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 = -125.76491749 -125.767278133 -125.767278133 Force two-norm initial, final = 0.756931 1.73813e-05 Force max component initial, final = 0.633727 7.3512e-06 Final line search alpha, max atom move = 1 7.3512e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.984 | 0.984 | 0.984 | 0.0 | 72.27 Neigh | 0.17977 | 0.17977 | 0.17977 | 0.0 | 13.20 Comm | 0.07831 | 0.07831 | 0.07831 | 0.0 | 5.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.1187 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 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 : 862994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862994 -125.71569 -125.71569 104.36215 -85.792684 108.79185 290.08727 -125.71569 0 863000 -125.71765 -125.71765 -45.01295 -145.42016 35.954278 -25.572969 -125.71765 0 863100 -125.71861 -125.71861 5.1153882 6.3637631 10.129218 -1.1468162 -125.71861 0 863200 -125.71863 -125.71863 -0.20732006 -0.24697529 -0.33341313 -0.041571754 -125.71863 0 863300 -125.71863 -125.71863 -0.37419805 -0.15242096 -0.28718482 -0.68298837 -125.71863 0 863400 -125.71863 -125.71863 -0.55071405 -0.5081699 -0.42399331 -0.71997895 -125.71863 0 863500 -125.71863 -125.71863 0.012913675 -0.029521378 -0.029249767 0.097512171 -125.71863 0 863600 -125.71863 -125.71863 0.0031535132 0.019545057 0.028097277 -0.038181795 -125.71863 0 863700 -125.71863 -125.71863 0.018059636 0.016132535 0.01999646 0.018049914 -125.71863 0 863800 -125.71863 -125.71863 -5.121003e-05 -5.8355965e-05 -3.815063e-05 -5.7123495e-05 -125.71863 0 863862 -125.71863 -125.71863 -5.3015632e-06 -5.0126349e-05 1.9625061e-05 1.4596598e-05 -125.71863 0 Loop time of 1.70774 on 1 procs for 868 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 = -125.715688813 -125.718631991 -125.718631991 Force two-norm initial, final = 0.809545 1.379e-07 Force max component initial, final = 0.71507 1.23615e-07 Final line search alpha, max atom move = 1 1.23615e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 79.24 Neigh | 0.1107 | 0.1107 | 0.1107 | 0.0 | 6.48 Comm | 0.096207 | 0.096207 | 0.096207 | 0.0 | 5.63 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1465 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 123 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 : 863862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863862 -125.66933 -125.66933 100.43527 -70.13305 91.370373 280.06849 -125.66933 0 863900 -125.67189 -125.67189 0.76590276 -16.170974 14.219893 4.2487885 -125.67189 0 864000 -125.67203 -125.67203 -1.4319984 -0.96217098 -1.613975 -1.7198491 -125.67203 0 864100 -125.67204 -125.67204 0.18321952 0.12988365 0.2588565 0.16091841 -125.67204 0 864200 -125.67204 -125.67204 -0.060995538 -0.14037607 0.05758111 -0.10019166 -125.67204 0 864300 -125.67204 -125.67204 0.028317509 -0.035256212 0.038661427 0.081547313 -125.67204 0 864400 -125.67204 -125.67204 0.064207113 0.14460097 0.037980014 0.010040356 -125.67204 0 864500 -125.67204 -125.67204 0.002691804 0.0027821779 0.0009712266 0.0043220076 -125.67204 0 864600 -125.67204 -125.67204 0.0019929876 0.0031329255 0.00077320464 0.0020728326 -125.67204 0 864700 -125.67204 -125.67204 5.1124213e-05 4.7059199e-05 8.3358842e-05 2.2954599e-05 -125.67204 0 864800 -125.67204 -125.67204 3.8927488e-08 1.63596e-08 3.2184631e-08 6.8238232e-08 -125.67204 0 864900 -125.67204 -125.67204 1.4641023e-08 2.4092105e-08 6.8188274e-09 1.3012138e-08 -125.67204 0 864973 -125.67204 -125.67204 2.2134232e-10 1.4434616e-09 -1.0850617e-09 3.0562705e-10 -125.67204 0 Loop time of 2.04843 on 1 procs for 1111 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 = -125.669330491 -125.672038955 -125.672038955 Force two-norm initial, final = 0.763341 5.79115e-12 Force max component initial, final = 0.690558 3.56045e-12 Final line search alpha, max atom move = 1 3.56045e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 77.85 Neigh | 0.10739 | 0.10739 | 0.10739 | 0.0 | 5.24 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 5.40 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.06 Other | | 0.2343 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864973 -125.62984 -125.62984 86.787306 -55.1654 73.598046 241.92927 -125.62984 0 865000 -125.63166 -125.63166 -6.113476 -2.2178576 -10.481246 -5.6413241 -125.63166 0 865100 -125.63184 -125.63184 1.5480458 0.85903736 4.6700892 -0.88498929 -125.63184 0 865200 -125.63185 -125.63185 -0.37374282 -0.20482296 -0.37867288 -0.53773261 -125.63185 0 865300 -125.63185 -125.63185 -0.20179598 -0.025761753 -0.29013394 -0.28949224 -125.63185 0 865400 -125.63185 -125.63185 0.0054117653 0.005821969 0.0011554439 0.0092578831 -125.63185 0 865500 -125.63185 -125.63185 -0.0011766846 -0.0045192016 0.0030434542 -0.0020543065 -125.63185 0 865525 -125.63185 -125.63185 -0.0018463467 -0.00095929536 -0.0027034644 -0.0018762804 -125.63185 0 Loop time of 0.958675 on 1 procs for 552 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 = -125.629841884 -125.631849145 -125.631849145 Force two-norm initial, final = 0.65272 8.59531e-06 Force max component initial, final = 0.596676 6.66886e-06 Final line search alpha, max atom move = 1 6.66886e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73666 | 0.73666 | 0.73666 | 0.0 | 76.84 Neigh | 0.090141 | 0.090141 | 0.090141 | 0.0 | 9.40 Comm | 0.049313 | 0.049313 | 0.049313 | 0.0 | 5.14 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.08179 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 Neighbor list builds = 85 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 : 865525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865525 -125.59939 -125.59939 68.643038 -38.222374 55.484716 188.66677 -125.59939 0 865600 -125.60059 -125.60059 0.42891925 -1.1335025 2.8755559 -0.45529566 -125.60059 0 865700 -125.60062 -125.60062 1.5019144 1.0831055 1.3640518 2.0585859 -125.60062 0 865800 -125.60062 -125.60062 0.012626902 0.0072177092 0.029261217 0.0014017808 -125.60062 0 865900 -125.60062 -125.60062 -0.00019001447 0.0009029826 -0.00052726306 -0.00094576296 -125.60062 0 866000 -125.60062 -125.60062 -0.00036182513 0.00042814886 -0.0006795617 -0.00083406256 -125.60062 0 866058 -125.60062 -125.60062 -1.9670777e-05 -0.00012571372 -3.67654e-05 0.00010346678 -125.60062 0 Loop time of 1.3705 on 1 procs for 533 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 = -125.599391802 -125.600615767 -125.600615767 Force two-norm initial, final = 0.505347 6.56755e-07 Force max component initial, final = 0.46542 3.10194e-07 Final line search alpha, max atom move = 1 3.10194e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 78.07 Neigh | 0.087241 | 0.087241 | 0.087241 | 0.0 | 6.37 Comm | 0.051037 | 0.051037 | 0.051037 | 0.0 | 3.72 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.05 Other | | 0.1615 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 866058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866058 -125.579 -125.579 44.016747 -29.065423 35.20772 125.90795 -125.579 0 866100 -125.57952 -125.57952 -2.708951 -1.5034313 -21.296305 14.672883 -125.57952 0 866200 -125.57955 -125.57955 0.02885239 0.12664621 0.085114287 -0.12520332 -125.57955 0 866300 -125.57955 -125.57955 -0.10396087 -0.24995829 0.022324635 -0.084248947 -125.57955 0 866400 -125.57955 -125.57955 -0.17820738 -0.18053563 -0.034075206 -0.32001132 -125.57955 0 866500 -125.57955 -125.57955 -0.041483044 0.030550019 -0.057642035 -0.097357116 -125.57955 0 866600 -125.57955 -125.57955 0.032320842 -0.096309822 0.057144723 0.13612763 -125.57955 0 866700 -125.57955 -125.57955 0.0030485565 0.0076961496 0.0083444216 -0.0068949017 -125.57955 0 866800 -125.57955 -125.57955 0.00014096292 0.00063898753 0.00025640539 -0.00047250417 -125.57955 0 866900 -125.57955 -125.57955 3.0714318e-05 4.3993396e-05 2.6375168e-05 2.177439e-05 -125.57955 0 867000 -125.57955 -125.57955 -1.8070187e-07 -1.8916695e-07 -1.6876947e-07 -1.8416921e-07 -125.57955 0 867100 -125.57955 -125.57955 1.3934917e-08 1.213972e-09 1.3048967e-08 2.7541812e-08 -125.57955 0 867138 -125.57955 -125.57955 2.1016443e-09 3.0362137e-09 4.3669078e-09 -1.0981886e-09 -125.57955 0 Loop time of 1.73167 on 1 procs for 1080 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 = -125.578999057 -125.579554462 -125.579554462 Force two-norm initial, final = 0.337868 1.38047e-11 Force max component initial, final = 0.310659 1.07758e-11 Final line search alpha, max atom move = 1 1.07758e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3961 | 1.3961 | 1.3961 | 0.0 | 80.62 Neigh | 0.097659 | 0.097659 | 0.097659 | 0.0 | 5.64 Comm | 0.078015 | 0.078015 | 0.078015 | 0.0 | 4.51 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.07 Other | | 0.1584 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 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 : 867138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867138 -125.5692 -125.5692 21.549462 -13.536353 16.74859 61.436149 -125.5692 0 867200 -125.56933 -125.56933 -0.57313276 -0.19839381 -0.69078103 -0.83022344 -125.56933 0 867300 -125.56933 -125.56933 -0.75708984 0.5344959 -1.4885778 -1.3171876 -125.56933 0 867400 -125.56933 -125.56933 0.088620897 0.29014227 0.020035779 -0.044315357 -125.56933 0 867500 -125.56933 -125.56933 0.00017966522 0.001389854 -0.0015342641 0.00068340577 -125.56933 0 867600 -125.56933 -125.56933 1.2963192e-06 1.0878102e-06 2.0434867e-06 7.5766079e-07 -125.56933 0 867700 -125.56933 -125.56933 -3.0552716e-08 -1.2310029e-07 6.1482847e-08 -3.004071e-08 -125.56933 0 867746 -125.56933 -125.56933 -5.6539313e-09 3.4586053e-09 -1.2076305e-08 -8.3440946e-09 -125.56933 0 Loop time of 1.11681 on 1 procs for 608 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 = -125.569200284 -125.569333618 -125.569333618 Force two-norm initial, final = 0.164253 3.76334e-11 Force max component initial, final = 0.151603 2.98017e-11 Final line search alpha, max atom move = 1 2.98017e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94742 | 0.94742 | 0.94742 | 0.0 | 84.83 Neigh | 0.046376 | 0.046376 | 0.046376 | 0.0 | 4.15 Comm | 0.032887 | 0.032887 | 0.032887 | 0.0 | 2.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.06 Other | | 0.08933 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 867746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867746 -125.57007 -125.57007 0.73786348 1.5258013 2.2140815 -1.5262924 -125.57007 0 867800 -125.57007 -125.57007 -0.001455558 -0.0050884628 0.0054963158 -0.0047745271 -125.57007 0 867900 -125.57007 -125.57007 -0.00047764139 0.0049518304 0.0012927684 -0.007677523 -125.57007 0 868000 -125.57007 -125.57007 -4.1188812e-06 2.1212728e-05 1.7298037e-05 -5.0867409e-05 -125.57007 0 868100 -125.57007 -125.57007 9.6358251e-09 1.1397439e-08 1.4547343e-08 2.962694e-09 -125.57007 0 868200 -125.57007 -125.57007 3.1445096e-09 -2.3183312e-10 3.6622112e-09 6.0031506e-09 -125.57007 0 868253 -125.57007 -125.57007 -2.7302963e-09 -3.0066281e-09 -2.8114432e-09 -2.3728176e-09 -125.57007 0 Loop time of 0.810376 on 1 procs for 507 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 = -125.570072329 -125.570072612 -125.570072612 Force two-norm initial, final = 0.00782642 1.39703e-11 Force max component initial, final = 0.00546391 7.41977e-12 Final line search alpha, max atom move = 1 7.41977e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66807 | 0.66807 | 0.66807 | 0.0 | 82.44 Neigh | 0.0063839 | 0.0063839 | 0.0063839 | 0.0 | 0.79 Comm | 0.038845 | 0.038845 | 0.038845 | 0.0 | 4.79 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.07 Other | | 0.0964 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 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 : 868253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868253 -125.58167 -125.58167 -25.723565 11.958432 -19.465204 -69.663923 -125.58167 0 868300 -125.58183 -125.58183 -0.28789272 -0.51694033 -2.3684683 2.0217305 -125.58183 0 868400 -125.58184 -125.58184 0.063528095 0.66655626 0.29866719 -0.77463917 -125.58184 0 868500 -125.58184 -125.58184 0.007380519 0.05808677 -0.027127268 -0.0088179445 -125.58184 0 868600 -125.58184 -125.58184 -0.037950828 0.066403464 -0.061589317 -0.11866663 -125.58184 0 868700 -125.58184 -125.58184 0.030317178 0.0083881594 0.070076539 0.012486835 -125.58184 0 868800 -125.58184 -125.58184 -0.0011249938 -0.00154972 -0.0005726951 -0.0012525663 -125.58184 0 868900 -125.58184 -125.58184 8.9005632e-06 9.8506384e-06 8.820961e-06 8.0300903e-06 -125.58184 0 869000 -125.58184 -125.58184 -1.3810388e-08 1.6026397e-07 1.5286707e-07 -3.5456221e-07 -125.58184 0 869048 -125.58184 -125.58184 9.9606138e-08 2.3481615e-07 -1.032236e-07 1.6722586e-07 -125.58184 0 Loop time of 1.89133 on 1 procs for 795 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 = -125.581671872 -125.58183956 -125.58183956 Force two-norm initial, final = 0.184725 7.60696e-10 Force max component initial, final = 0.171917 5.7943e-10 Final line search alpha, max atom move = 1 5.7943e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 82.31 Neigh | 0.089183 | 0.089183 | 0.089183 | 0.0 | 4.72 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 3.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.05 Other | | 0.1844 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 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 : 869048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869048 -125.60379 -125.60379 -44.385425 29.517617 -35.612647 -127.06125 -125.60379 0 869100 -125.60436 -125.60436 -8.3926346 -9.033441 -5.6242824 -10.520181 -125.60436 0 869200 -125.60438 -125.60438 -0.146328 -0.20091965 -0.22144351 -0.016620835 -125.60438 0 869300 -125.60439 -125.60439 -0.04795225 -0.22307782 0.1371415 -0.057920428 -125.60439 0 869400 -125.60439 -125.60439 0.038458137 0.14639555 -0.099705213 0.068684074 -125.60439 0 869500 -125.60439 -125.60439 -0.0026458848 -0.022975143 0.046928347 -0.031890859 -125.60439 0 869600 -125.60439 -125.60439 0.0024720695 -0.0041960291 0.0049040089 0.0067082287 -125.60439 0 869700 -125.60439 -125.60439 -0.00014612116 -0.00031880038 -6.936672e-05 -5.0196387e-05 -125.60439 0 869800 -125.60439 -125.60439 -1.3229185e-07 8.4398563e-05 -9.0922457e-05 6.1270182e-06 -125.60439 0 869900 -125.60439 -125.60439 6.3693096e-09 5.5044707e-09 6.3304314e-09 7.2730265e-09 -125.60439 0 869959 -125.60439 -125.60439 -4.0940739e-10 -7.5458934e-10 -2.0762524e-10 -2.6600759e-10 -125.60439 0 Loop time of 1.41415 on 1 procs for 911 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 = -125.603789916 -125.604385795 -125.604385795 Force two-norm initial, final = 0.341023 8.32428e-12 Force max component initial, final = 0.313539 2.18595e-12 Final line search alpha, max atom move = 1 2.18595e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 81.10 Neigh | 0.080537 | 0.080537 | 0.080537 | 0.0 | 5.70 Comm | 0.051963 | 0.051963 | 0.051963 | 0.0 | 3.67 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.07 Other | | 0.1335 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 869959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869959 -125.63577 -125.63577 -65.066901 39.13539 -52.495958 -181.84014 -125.63577 0 870000 -125.63692 -125.63692 1.9623819 4.0237238 0.16052202 1.7028998 -125.63692 0 870100 -125.63701 -125.63701 0.20775021 0.018519316 0.104025 0.50070632 -125.63701 0 870200 -125.63701 -125.63701 -0.22492291 -0.28555731 -0.64750741 0.25829598 -125.63701 0 870300 -125.63701 -125.63701 -0.021214547 -0.092122822 -0.056587345 0.085066525 -125.63701 0 870400 -125.63701 -125.63701 0.0050877158 0.0048615498 0.0054892133 0.0049123843 -125.63701 0 870500 -125.63701 -125.63701 4.1655989e-05 1.9737699e-06 6.2545851e-05 6.0448344e-05 -125.63701 0 870600 -125.63701 -125.63701 3.9198115e-08 3.4235612e-08 4.6193334e-08 3.7165398e-08 -125.63701 0 870665 -125.63701 -125.63701 1.3142003e-10 -4.3044768e-10 2.1998056e-10 6.047272e-10 -125.63701 0 Loop time of 1.49402 on 1 procs for 706 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 = -125.635772921 -125.637014702 -125.637014702 Force two-norm initial, final = 0.487429 5.51155e-12 Force max component initial, final = 0.448655 1.49208e-12 Final line search alpha, max atom move = 1 1.49208e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 78.85 Neigh | 0.070443 | 0.070443 | 0.070443 | 0.0 | 4.72 Comm | 0.085773 | 0.085773 | 0.085773 | 0.0 | 5.74 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1587 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 870665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870665 -125.67636 -125.67636 -82.350041 50.896904 -69.765839 -228.18119 -125.67636 0 870700 -125.67815 -125.67815 2.1865188 20.556922 -2.1869597 -11.810405 -125.67815 0 870800 -125.67833 -125.67833 0.6568252 1.1330506 0.14999885 0.68742611 -125.67833 0 870900 -125.67834 -125.67834 -0.3655823 -0.36049023 -0.42575009 -0.31050659 -125.67834 0 871000 -125.67834 -125.67834 -0.15757071 -0.13868448 -0.32840487 -0.0056227852 -125.67834 0 871100 -125.67834 -125.67834 0.18232382 0.0076296745 0.25104716 0.28829463 -125.67834 0 871200 -125.67834 -125.67834 0.086896293 0.091613754 0.046520003 0.12255512 -125.67834 0 871300 -125.67834 -125.67834 0.077083484 0.1505681 0.015375043 0.065307311 -125.67834 0 871400 -125.67834 -125.67834 0.029891813 0.020950366 0.041867353 0.026857719 -125.67834 0 871500 -125.67834 -125.67834 0.053209342 0.0061849685 0.060496362 0.092946695 -125.67834 0 871600 -125.67834 -125.67834 0.017632047 0.043198481 -0.00017596428 0.0098736242 -125.67834 0 871700 -125.67834 -125.67834 0.0031281179 -0.0037466667 0.01255705 0.00057397058 -125.67834 0 871800 -125.67834 -125.67834 4.5308393e-05 5.5415868e-05 3.2639751e-05 4.7869559e-05 -125.67834 0 871900 -125.67834 -125.67834 -1.1875268e-09 -2.7815586e-09 -1.158327e-08 1.0802248e-08 -125.67834 0 871927 -125.67834 -125.67834 2.4521414e-09 3.1346833e-09 2.3064726e-09 1.9152685e-09 -125.67834 0 Loop time of 2.55127 on 1 procs for 1262 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 = -125.676357969 -125.678336357 -125.678336357 Force two-norm initial, final = 0.615021 1.99228e-11 Force max component initial, final = 0.562887 7.73032e-12 Final line search alpha, max atom move = 1 7.73032e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1034 | 2.1034 | 2.1034 | 0.0 | 82.44 Neigh | 0.1201 | 0.1201 | 0.1201 | 0.0 | 4.71 Comm | 0.089646 | 0.089646 | 0.089646 | 0.0 | 3.51 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.06 Other | | 0.2364 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871927 -125.72315 -125.72315 -92.038459 64.690865 -85.105975 -255.70027 -125.72315 0 872000 -125.72566 -125.72566 1.6540061 8.1297402 2.9472427 -6.1149648 -125.72566 0 872100 -125.72573 -125.72573 -0.98496514 -0.35176759 -3.3150684 0.71194058 -125.72573 0 872200 -125.72573 -125.72573 0.069250936 0.053851354 -0.12817379 0.28207524 -125.72573 0 872300 -125.72573 -125.72573 0.051156484 0.020969722 0.026546543 0.10595319 -125.72573 0 872400 -125.72573 -125.72573 -6.0404696e-05 0.00012278012 -5.2800189e-05 -0.00025119402 -125.72573 0 872433 -125.72573 -125.72573 0.00087633017 0.0023466389 0.0011009612 -0.00081860958 -125.72573 0 Loop time of 1.2839 on 1 procs for 506 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 = -125.723148095 -125.725729587 -125.725729587 Force two-norm initial, final = 0.698485 6.79884e-06 Force max component initial, final = 0.630623 5.7852e-06 Final line search alpha, max atom move = 1 5.7852e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 79.10 Neigh | 0.10902 | 0.10902 | 0.10902 | 0.0 | 8.49 Comm | 0.033412 | 0.033412 | 0.033412 | 0.0 | 2.60 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Other | | 0.1252 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 872433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872433 -125.7718 -125.7718 -93.197823 79.676451 -99.061726 -260.20819 -125.7718 0 872500 -125.77447 -125.77447 6.6279511 2.2012111 35.981648 -18.299005 -125.77447 0 872600 -125.77452 -125.77452 -1.1010123 0.48874011 -1.8800756 -1.9117015 -125.77452 0 872700 -125.77452 -125.77452 -0.055478055 0.5157841 -0.31101067 -0.3712076 -125.77452 0 872800 -125.77452 -125.77452 0.03695317 0.17416335 0.56356037 -0.62686421 -125.77452 0 872900 -125.77452 -125.77452 -0.0014260599 0.0096020425 -0.012817193 -0.0010630297 -125.77452 0 873000 -125.77452 -125.77452 -0.00013401733 -1.5198618e-05 -0.00020562871 -0.00018122466 -125.77452 0 873100 -125.77452 -125.77452 -8.4281454e-07 5.9413382e-07 -1.8301127e-06 -1.2924647e-06 -125.77452 0 873200 -125.77452 -125.77452 5.0999055e-08 1.0767686e-07 -9.9990988e-08 1.4531129e-07 -125.77452 0 873266 -125.77452 -125.77452 3.8993837e-10 -2.218539e-10 1.2508371e-09 1.4083187e-10 -125.77452 0 Loop time of 2.4209 on 1 procs for 833 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 = -125.771802423 -125.774523631 -125.774523631 Force two-norm initial, final = 0.72912 6.96688e-12 Force max component initial, final = 0.641571 3.08358e-12 Final line search alpha, max atom move = 1 3.08358e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8336 | 1.8336 | 1.8336 | 0.0 | 75.74 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 8.92 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 6.01 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.04 Other | | 0.2245 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 873266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873266 -125.81503 -125.81503 -80.941232 93.87312 -109.63004 -227.06677 -125.81503 0 873300 -125.81696 -125.81696 -1.6842592 -3.9390528 0.93139746 -2.0451222 -125.81696 0 873400 -125.81712 -125.81712 -3.8861914 -5.0795369 -0.64840226 -5.9306349 -125.81712 0 873500 -125.81713 -125.81713 -0.2722873 -0.32559482 -0.041861499 -0.44940559 -125.81713 0 873600 -125.81713 -125.81713 -0.0097235974 -0.089581569 -0.010576436 0.070987213 -125.81713 0 873700 -125.81713 -125.81713 -0.0022610494 -0.0029949364 0.0032314202 -0.0070196319 -125.81713 0 873800 -125.81713 -125.81713 0.0011281801 0.0015655441 0.0011203326 0.00069866352 -125.81713 0 873900 -125.81713 -125.81713 6.6249176e-06 -3.2968006e-05 6.6091999e-06 4.6233559e-05 -125.81713 0 874000 -125.81713 -125.81713 2.6933442e-06 2.5527567e-06 4.6856841e-06 8.4159178e-07 -125.81713 0 874100 -125.81713 -125.81713 -7.9987634e-09 -9.7463864e-09 -1.1133597e-08 -3.1163064e-09 -125.81713 0 874200 -125.81713 -125.81713 -9.2713516e-09 -1.6597305e-09 -2.1582215e-08 -4.5721097e-09 -125.81713 0 874244 -125.81713 -125.81713 -1.4735805e-08 -8.0847505e-09 -2.7153955e-08 -8.9687111e-09 -125.81713 0 Loop time of 2.05173 on 1 procs for 978 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 = -125.815034259 -125.817129335 -125.817129335 Force two-norm initial, final = 0.675776 8.28582e-11 Force max component initial, final = 0.559708 6.69285e-11 Final line search alpha, max atom move = 1 6.69285e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6711 | 1.6711 | 1.6711 | 0.0 | 81.45 Neigh | 0.0842 | 0.0842 | 0.0842 | 0.0 | 4.10 Comm | 0.085896 | 0.085896 | 0.085896 | 0.0 | 4.19 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.05 Other | | 0.2092 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48902 ave 48902 max 48902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48902 Ave neighs/atom = 421.569 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 : 874244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874244 -125.84228 -125.84228 -49.377093 106.5176 -113.499 -141.14988 -125.84228 0 874300 -125.8431 -125.8431 9.6718191 -3.6692534 26.288444 6.396267 -125.8431 0 874400 -125.84313 -125.84313 -0.027047261 -0.0060547229 -0.019190125 -0.055896934 -125.84313 0 874500 -125.84313 -125.84313 -0.041200711 -0.10134614 -0.081031356 0.05877536 -125.84313 0 874600 -125.84313 -125.84313 -0.0043483149 -0.02264285 -0.022541097 0.032139003 -125.84313 0 874700 -125.84313 -125.84313 0.046831751 0.067308013 -0.030738665 0.1039259 -125.84313 0 874800 -125.84313 -125.84313 0.0018904711 0.0010681646 0.0012170047 0.003386244 -125.84313 0 874811 -125.84313 -125.84313 -0.023378192 -0.029320083 -0.016875374 -0.023939118 -125.84313 0 Loop time of 0.862984 on 1 procs for 567 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 = -125.842281845 -125.843128454 -125.843128454 Force two-norm initial, final = 0.524164 0.000107196 Force max component initial, final = 0.347851 7.22302e-05 Final line search alpha, max atom move = 1 7.22302e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67774 | 0.67774 | 0.67774 | 0.0 | 78.53 Neigh | 0.049428 | 0.049428 | 0.049428 | 0.0 | 5.73 Comm | 0.047904 | 0.047904 | 0.047904 | 0.0 | 5.55 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.07 Other | | 0.08713 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48939 ave 48939 max 48939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48939 Ave neighs/atom = 421.888 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 : 874811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874811 -125.84159 -125.84159 4.0530698 115.07017 -108.24008 5.329122 -125.84159 0 874900 -125.84165 -125.84165 0.0069279127 -0.0025385228 -0.0018217761 0.025144037 -125.84165 0 875000 -125.84165 -125.84165 0.0013442607 -0.011980539 0.0084982278 0.0075150935 -125.84165 0 875100 -125.84165 -125.84165 0.00014464369 7.995597e-06 0.00037710594 4.8829545e-05 -125.84165 0 875200 -125.84165 -125.84165 -3.9154495e-08 -1.9155514e-06 -2.1566251e-06 3.954713e-06 -125.84165 0 875282 -125.84165 -125.84165 -2.4899364e-09 -2.5997339e-09 -1.7027493e-09 -3.1673259e-09 -125.84165 0 Loop time of 0.908847 on 1 procs for 471 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 = -125.841588369 -125.84164725 -125.84164725 Force two-norm initial, final = 0.389505 1.83937e-11 Force max component initial, final = 0.283543 7.80462e-12 Final line search alpha, max atom move = 1 7.80462e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7932 | 0.7932 | 0.7932 | 0.0 | 87.28 Neigh | 0.0032454 | 0.0032454 | 0.0032454 | 0.0 | 0.36 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 2.55 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.08852 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 875282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875282 -125.80486 -125.80486 75.519089 114.89227 -91.837245 203.50224 -125.80486 0 875300 -125.80614 -125.80614 -8.5630105 -10.02406 -2.6547707 -13.010201 -125.80614 0 875400 -125.80635 -125.80635 1.341138 5.3773481 -8.6978343 7.3439003 -125.80635 0 875500 -125.80636 -125.80636 -0.079796479 1.7500245 -1.0859413 -0.90347269 -125.80636 0 875600 -125.80636 -125.80636 0.062231127 0.10764597 0.098351289 -0.019303882 -125.80636 0 875700 -125.80636 -125.80636 0.00064914564 0.00091809845 -0.0074002361 0.0084295745 -125.80636 0 875739 -125.80636 -125.80636 -0.0059699296 -0.0071236623 -0.011543007 0.00075688079 -125.80636 0 Loop time of 0.719074 on 1 procs for 457 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 = -125.804859119 -125.806364919 -125.806364919 Force two-norm initial, final = 0.629391 3.36435e-05 Force max component initial, final = 0.501453 2.84537e-05 Final line search alpha, max atom move = 1 2.84537e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53042 | 0.53042 | 0.53042 | 0.0 | 73.76 Neigh | 0.091726 | 0.091726 | 0.091726 | 0.0 | 12.76 Comm | 0.029001 | 0.029001 | 0.029001 | 0.0 | 4.03 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.07 Other | | 0.06731 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875739 -125.73416 -125.73416 144.02902 100.73763 -69.063394 400.41283 -125.73416 0 875800 -125.73946 -125.73946 -4.988447 -15.501742 -9.4296211 9.9660218 -125.73946 0 875900 -125.73965 -125.73965 -0.29860117 -0.27652347 -0.30030931 -0.31897074 -125.73965 0 876000 -125.73965 -125.73965 0.11781068 0.41766888 -0.15796879 0.093731964 -125.73965 0 876100 -125.73965 -125.73965 0.0011223253 0.0023860386 0.020066031 -0.019085093 -125.73965 0 876200 -125.73965 -125.73965 0.0028436065 -0.0011885571 0.010215965 -0.00049658788 -125.73965 0 876300 -125.73965 -125.73965 -0.00030727142 -0.00028919793 -0.00012687302 -0.00050574331 -125.73965 0 876354 -125.73965 -125.73965 -3.1509581e-05 -5.4134516e-05 7.5222289e-05 -0.00011561652 -125.73965 0 Loop time of 1.24584 on 1 procs for 615 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 = -125.734164383 -125.739652206 -125.739652206 Force two-norm initial, final = 1.05707 5.14299e-07 Force max component initial, final = 0.986848 2.8492e-07 Final line search alpha, max atom move = 1 2.8492e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89285 | 0.89285 | 0.89285 | 0.0 | 71.67 Neigh | 0.16311 | 0.16311 | 0.16311 | 0.0 | 13.09 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 3.12 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.1503 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876354 -125.64123 -125.64123 197.27338 76.997181 -44.715336 559.5383 -125.64123 0 876400 -125.65102 -125.65102 -7.5980896 5.5221179 -25.02329 -3.2930964 -125.65102 0 876500 -125.65133 -125.65133 -8.4429833 -13.302855 -17.598561 5.5724664 -125.65133 0 876600 -125.65135 -125.65135 0.14303329 0.14594219 -0.44547893 0.72863661 -125.65135 0 876700 -125.65135 -125.65135 -0.22424476 -0.18969792 -0.095334676 -0.38770169 -125.65135 0 876800 -125.65135 -125.65135 0.10761366 -0.14374252 0.16435917 0.30222433 -125.65135 0 876900 -125.65135 -125.65135 0.031153611 0.066075854 0.045436866 -0.018051887 -125.65135 0 877000 -125.65135 -125.65135 0.010068136 0.03096079 -0.017631089 0.016874708 -125.65135 0 877100 -125.65135 -125.65135 -0.00058228179 0.0024924973 -0.0028447257 -0.001394617 -125.65135 0 877200 -125.65135 -125.65135 4.0889015e-05 3.9045254e-06 1.3634103e-05 0.00010512842 -125.65135 0 877212 -125.65135 -125.65135 3.9551214e-06 -1.0878426e-06 -1.123702e-06 1.4076909e-05 -125.65135 0 Loop time of 1.79919 on 1 procs for 858 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 = -125.641227281 -125.651346917 -125.651346917 Force two-norm initial, final = 1.43259 6.1782e-08 Force max component initial, final = 1.37951 3.47021e-08 Final line search alpha, max atom move = 1 3.47021e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 72.70 Neigh | 0.22244 | 0.22244 | 0.22244 | 0.0 | 12.36 Comm | 0.079464 | 0.079464 | 0.079464 | 0.0 | 4.42 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1881 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48807 ave 48807 max 48807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48807 Ave neighs/atom = 420.75 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 : 877212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877212 -125.54043 -125.54043 223.61651 47.066802 -25.355156 649.13789 -125.54043 0 877300 -125.5532 -125.5532 -3.1309873 -3.1367234 -3.9854188 -2.2708197 -125.5532 0 877400 -125.5534 -125.5534 0.51480181 -0.23913016 0.42535322 1.3581824 -125.5534 0 877500 -125.5534 -125.5534 -0.088300426 0.38116111 -0.28839115 -0.35767123 -125.5534 0 877600 -125.5534 -125.5534 0.15178336 0.29007178 0.091967111 0.073311176 -125.5534 0 877700 -125.5534 -125.5534 0.0026358691 0.016629064 0.0048370015 -0.013558458 -125.5534 0 877800 -125.5534 -125.5534 0.0030340115 0.0025881701 0.0036098386 0.0029040259 -125.5534 0 877900 -125.5534 -125.5534 0.00036055419 5.9942037e-05 0.00021854243 0.00080317809 -125.5534 0 878000 -125.5534 -125.5534 7.3539485e-07 1.0291676e-06 2.1272481e-06 -9.5023109e-07 -125.5534 0 878100 -125.5534 -125.5534 -3.9303851e-09 4.1087709e-09 -5.0450009e-09 -1.0854925e-08 -125.5534 0 878200 -125.5534 -125.5534 -2.0649252e-09 -3.3778373e-09 -2.4946768e-09 -3.2226142e-10 -125.5534 0 878208 -125.5534 -125.5534 3.6906701e-10 -3.9300169e-10 -4.939884e-10 1.9941911e-09 -125.5534 0 Loop time of 2.94607 on 1 procs for 996 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.54043195 -125.55340179 -125.55340179 Force two-norm initial, final = 1.64724 5.86965e-12 Force max component initial, final = 1.60119 4.9185e-12 Final line search alpha, max atom move = 1 4.9185e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3365 | 2.3365 | 2.3365 | 0.0 | 79.31 Neigh | 0.33406 | 0.33406 | 0.33406 | 0.0 | 11.34 Comm | 0.089878 | 0.089878 | 0.089878 | 0.0 | 3.05 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.04 Other | | 0.1842 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48719 ave 48719 max 48719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48719 Ave neighs/atom = 419.991 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878208 -125.44183 -125.44183 226.5502 18.088973 -11.458905 673.02053 -125.44183 0 878300 -125.45522 -125.45522 -15.878928 -17.344986 -26.890665 -3.4011329 -125.45522 0 878400 -125.45537 -125.45537 0.42948343 1.1854001 0.052502028 0.050548191 -125.45537 0 878500 -125.45537 -125.45537 0.16917563 0.25501521 0.38711754 -0.13460586 -125.45537 0 878600 -125.45537 -125.45537 -0.28362147 -0.093863121 -0.49991308 -0.2570882 -125.45537 0 878700 -125.45537 -125.45537 -0.0065570024 -0.0033479583 -0.012160456 -0.0041625926 -125.45537 0 878800 -125.45537 -125.45537 -0.0050353142 -0.0013845241 -0.0037529494 -0.009968469 -125.45537 0 878849 -125.45537 -125.45537 0.0086583504 0.0075120515 0.026919326 -0.0084563267 -125.45537 0 Loop time of 0.929432 on 1 procs for 641 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 = -125.441830465 -125.455368408 -125.455368408 Force two-norm initial, final = 1.70282 7.27826e-05 Force max component initial, final = 1.66104 6.64743e-05 Final line search alpha, max atom move = 1 6.64743e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72097 | 0.72097 | 0.72097 | 0.0 | 77.57 Neigh | 0.082937 | 0.082937 | 0.082937 | 0.0 | 8.92 Comm | 0.035975 | 0.035975 | 0.035975 | 0.0 | 3.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.08 Other | | 0.08868 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 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 : 878849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878849 -125.35106 -125.35106 214.53076 -1.5110198 -3.5731658 648.67646 -125.35106 0 878900 -125.36293 -125.36293 3.0557136 4.3107794 -0.28997661 5.146338 -125.36293 0 879000 -125.36348 -125.36348 0.3160623 1.6107453 1.5465413 -2.2090996 -125.36348 0 879100 -125.36349 -125.36349 1.1289258 1.8710384 0.79584348 0.71989551 -125.36349 0 879200 -125.36349 -125.36349 0.0461798 -0.0085925474 0.11255876 0.034573189 -125.36349 0 879300 -125.36349 -125.36349 -0.046891216 -0.075971952 -0.035602988 -0.029098706 -125.36349 0 879400 -125.36349 -125.36349 0.00028374292 0.003577805 -0.04274202 0.040015444 -125.36349 0 879500 -125.36349 -125.36349 -5.249447e-05 -2.2826044e-05 -4.5576914e-05 -8.9080452e-05 -125.36349 0 879600 -125.36349 -125.36349 2.4409888e-07 -2.2987148e-06 -2.3668698e-06 5.3978812e-06 -125.36349 0 879700 -125.36349 -125.36349 -9.5066936e-09 -8.8841386e-09 -8.0957887e-09 -1.1540153e-08 -125.36349 0 879732 -125.36349 -125.36349 -8.2944727e-09 -2.3401436e-09 -3.4112318e-08 1.1569043e-08 -125.36349 0 Loop time of 2.02037 on 1 procs for 883 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 = -125.351057583 -125.363489781 -125.363489781 Force two-norm initial, final = 1.64025 9.37351e-11 Force max component initial, final = 1.60191 8.42854e-11 Final line search alpha, max atom move = 1 8.42854e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6166 | 1.6166 | 1.6166 | 0.0 | 80.02 Neigh | 0.21159 | 0.21159 | 0.21159 | 0.0 | 10.47 Comm | 0.052226 | 0.052226 | 0.052226 | 0.0 | 2.58 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.05 Other | | 0.1388 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48697 ave 48697 max 48697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48697 Ave neighs/atom = 419.802 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879732 -125.27044 -125.27044 194.24623 -15.031931 0.57687594 597.19373 -125.27044 0 879800 -125.28058 -125.28058 -15.066037 -38.21853 -9.9943272 3.0147443 -125.28058 0 879900 -125.28084 -125.28084 -5.5155172 -7.0412746 -2.4532497 -7.0520273 -125.28084 0 880000 -125.28085 -125.28085 1.7887317 0.5781458 2.215959 2.5720902 -125.28085 0 880100 -125.28085 -125.28085 0.25999952 0.22287492 0.18091527 0.37620836 -125.28085 0 880200 -125.28085 -125.28085 0.025378937 0.044249635 0.018915619 0.012971558 -125.28085 0 880300 -125.28085 -125.28085 0.026122611 0.013170447 -0.047013263 0.11221065 -125.28085 0 880400 -125.28085 -125.28085 0.051974339 0.088881701 -0.022538507 0.089579823 -125.28085 0 880500 -125.28085 -125.28085 0.0021479248 0.013983323 -0.0008204989 -0.0067190499 -125.28085 0 880600 -125.28085 -125.28085 5.6299585e-07 1.3829115e-07 -8.1599814e-07 2.3666946e-06 -125.28085 0 880700 -125.28085 -125.28085 8.4237552e-07 7.3247875e-07 3.449933e-06 -1.6552852e-06 -125.28085 0 880762 -125.28085 -125.28085 5.9031776e-08 1.077558e-07 -4.5244732e-08 1.1458426e-07 -125.28085 0 Loop time of 2.59683 on 1 procs for 1030 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 = -125.270437517 -125.280851719 -125.280851719 Force two-norm initial, final = 1.51017 4.16349e-10 Force max component initial, final = 1.47565 2.83126e-10 Final line search alpha, max atom move = 1 2.83126e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8938 | 1.8938 | 1.8938 | 0.0 | 72.93 Neigh | 0.33474 | 0.33474 | 0.33474 | 0.0 | 12.89 Comm | 0.091726 | 0.091726 | 0.091726 | 0.0 | 3.53 Output | 0.015864 | 0.015864 | 0.015864 | 0.0 | 0.61 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.04 Other | | 0.2596 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880762 -125.26803 -125.26803 27.626234 6.8864216 -8.8849352 84.877216 -125.26803 0 880800 -125.26825 -125.26825 8.2767131 14.704361 -4.0010596 14.126838 -125.26825 0 880900 -125.26827 -125.26827 0.00026417252 -0.015109344 -0.030494336 0.046396198 -125.26827 0 881000 -125.26827 -125.26827 0.068311742 0.07550461 0.026648236 0.10278238 -125.26827 0 881100 -125.26827 -125.26827 -0.0013604333 -0.001476948 -0.0063318377 0.0037274857 -125.26827 0 881200 -125.26827 -125.26827 3.7999158e-05 2.7889792e-05 1.8362993e-05 6.774469e-05 -125.26827 0 881300 -125.26827 -125.26827 -2.0989805e-08 -8.1307882e-08 -1.4295986e-07 1.6129833e-07 -125.26827 0 881400 -125.26827 -125.26827 -1.5674461e-08 1.5466985e-08 1.2802183e-08 -7.5292551e-08 -125.26827 0 881483 -125.26827 -125.26827 7.7011583e-10 6.4603667e-10 -5.60298e-10 2.2246088e-09 -125.26827 0 Loop time of 1.79453 on 1 procs for 721 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 = -125.268031635 -125.268267391 -125.268267391 Force two-norm initial, final = 0.216358 7.04499e-12 Force max component initial, final = 0.209847 5.50002e-12 Final line search alpha, max atom move = 1 5.50002e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 81.17 Neigh | 0.056218 | 0.056218 | 0.056218 | 0.0 | 3.13 Comm | 0.053379 | 0.053379 | 0.053379 | 0.0 | 2.97 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.2274 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 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 : 881483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881483 -125.18811 -125.18811 172.07893 -18.746459 1.271258 533.71199 -125.18811 0 881500 -125.19515 -125.19515 -6.5857993 -12.069528 4.0749348 -11.762805 -125.19515 0 881600 -125.19634 -125.19634 4.4049907 -2.7936742 19.143073 -3.1344262 -125.19634 0 881700 -125.19637 -125.19637 -0.2904569 -0.58570052 -0.65732529 0.37165511 -125.19637 0 881800 -125.19638 -125.19638 -0.018785601 0.0090253554 -0.0046040735 -0.060778085 -125.19638 0 881900 -125.19638 -125.19638 -0.092296045 -0.052952534 -0.10562733 -0.11830827 -125.19638 0 882000 -125.19638 -125.19638 -1.4909111e-06 7.7271959e-07 -3.5895938e-07 -4.8864936e-06 -125.19638 0 882100 -125.19638 -125.19638 -2.5413204e-07 -6.3425989e-08 -3.05691e-07 -3.9327913e-07 -125.19638 0 882200 -125.19638 -125.19638 4.1132236e-10 9.4113641e-10 4.0439411e-10 -1.1156344e-10 -125.19638 0 Loop time of 1.44743 on 1 procs for 717 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 = -125.188113946 -125.196375555 -125.196375555 Force two-norm initial, final = 1.3497 4.76371e-12 Force max component initial, final = 1.31964 2.32838e-12 Final line search alpha, max atom move = 1 2.32838e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 72.85 Neigh | 0.19399 | 0.19399 | 0.19399 | 0.0 | 13.40 Comm | 0.060752 | 0.060752 | 0.060752 | 0.0 | 4.20 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.1373 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882200 -125.12939 -125.12939 144.27713 -25.348439 2.8147396 455.36509 -125.12939 0 882300 -125.13541 -125.13541 0.53426926 -44.884841 29.846641 16.641007 -125.13541 0 882400 -125.13548 -125.13548 0.16280641 -0.12942679 -0.38630279 1.0041488 -125.13548 0 882500 -125.13548 -125.13548 0.011978073 -0.024602132 0.036652296 0.023884055 -125.13548 0 882600 -125.13548 -125.13548 -0.00081424507 0.0020321421 -0.0063664224 0.0018915452 -125.13548 0 882700 -125.13548 -125.13548 -0.00014195033 -5.3463771e-05 -0.00023394242 -0.00013844479 -125.13548 0 882800 -125.13548 -125.13548 4.7420942e-08 8.3792633e-08 -3.9284101e-08 9.7754295e-08 -125.13548 0 882900 -125.13548 -125.13548 2.5817846e-09 1.4409472e-09 4.3395764e-09 1.9648304e-09 -125.13548 0 882970 -125.13548 -125.13548 4.6626953e-11 3.0109992e-09 -8.6313268e-10 -2.0079856e-09 -125.13548 0 Loop time of 2.08602 on 1 procs for 770 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 = -125.129393759 -125.135483102 -125.135483102 Force two-norm initial, final = 1.15276 9.70062e-12 Force max component initial, final = 1.1265 7.45249e-12 Final line search alpha, max atom move = 1 7.45249e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6823 | 1.6823 | 1.6823 | 0.0 | 80.65 Neigh | 0.14553 | 0.14553 | 0.14553 | 0.0 | 6.98 Comm | 0.094361 | 0.094361 | 0.094361 | 0.0 | 4.52 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.04 Other | | 0.1627 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882970 -125.08096 -125.08096 117.16803 -27.463515 1.3686999 377.5989 -125.08096 0 883000 -125.08478 -125.08478 -24.596273 2.2016614 -61.743673 -14.246808 -125.08478 0 883100 -125.08519 -125.08519 -2.1624394 -0.34389124 -4.1018712 -2.0415557 -125.08519 0 883200 -125.08521 -125.08521 0.25901679 0.32852746 0.51303382 -0.064510915 -125.08521 0 883300 -125.08521 -125.08521 -0.010258037 0.85528071 -0.37103401 -0.51502081 -125.08521 0 883400 -125.08521 -125.08521 0.023336254 0.032885613 0.017780652 0.019342499 -125.08521 0 883436 -125.08521 -125.08521 0.006535677 -0.0077173772 0.014505928 0.012818481 -125.08521 0 Loop time of 1.54439 on 1 procs for 466 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 = -125.080961296 -125.085207721 -125.085207721 Force two-norm initial, final = 0.956953 6.22961e-05 Force max component initial, final = 0.934541 3.59137e-05 Final line search alpha, max atom move = 1 3.59137e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 70.51 Neigh | 0.20805 | 0.20805 | 0.20805 | 0.0 | 13.47 Comm | 0.10428 | 0.10428 | 0.10428 | 0.0 | 6.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.04 Other | | 0.1424 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883436 -125.0423 -125.0423 93.25595 -24.472595 1.7030182 302.53743 -125.0423 0 883500 -125.04497 -125.04497 1.5013214 2.6005623 2.5086379 -0.605236 -125.04497 0 883600 -125.04506 -125.04506 0.3445926 0.14592053 0.55240602 0.33545124 -125.04506 0 883700 -125.04506 -125.04506 0.079655402 0.16941106 -0.24522303 0.31477818 -125.04506 0 883800 -125.04506 -125.04506 0.014185269 0.03922233 0.026516064 -0.023182588 -125.04506 0 883900 -125.04506 -125.04506 0.012388995 0.0087400363 0.027900702 0.0005262474 -125.04506 0 884000 -125.04506 -125.04506 0.027481998 0.006520131 0.069892379 0.0060334825 -125.04506 0 884100 -125.04506 -125.04506 -0.0002080024 0.00040077698 0.000760924 -0.0017857082 -125.04506 0 884200 -125.04506 -125.04506 -1.2398126e-05 1.1767649e-05 -5.0009139e-05 1.047113e-06 -125.04506 0 884300 -125.04506 -125.04506 -2.5381212e-09 1.2942418e-07 9.8303591e-08 -2.3534213e-07 -125.04506 0 884400 -125.04506 -125.04506 9.1021684e-08 9.9617179e-08 1.4851222e-07 2.4935653e-08 -125.04506 0 884440 -125.04506 -125.04506 -1.8225319e-10 -5.9779054e-10 -3.8039137e-10 4.3142234e-10 -125.04506 0 Loop time of 2.4392 on 1 procs for 1004 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 = -125.042303787 -125.045064024 -125.045064024 Force two-norm initial, final = 0.767201 5.74044e-12 Force max component initial, final = 0.749052 1.48057e-12 Final line search alpha, max atom move = 1 1.48057e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9615 | 1.9615 | 1.9615 | 0.0 | 80.42 Neigh | 0.10872 | 0.10872 | 0.10872 | 0.0 | 4.46 Comm | 0.0807 | 0.0807 | 0.0807 | 0.0 | 3.31 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.05 Other | | 0.2868 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 884440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884440 -125.01293 -125.01293 69.357368 -22.295911 1.9437954 228.42422 -125.01293 0 884500 -125.01447 -125.01447 2.8604385 0.26739411 2.0732239 6.2406975 -125.01447 0 884600 -125.01453 -125.01453 -2.620903 2.3275529 -3.3402845 -6.8499773 -125.01453 0 884700 -125.01454 -125.01454 0.1609261 0.13225127 0.20795843 0.1425686 -125.01454 0 884800 -125.01454 -125.01454 -0.0097311827 -0.025313103 0.0018376118 -0.0057180567 -125.01454 0 884900 -125.01454 -125.01454 0.00048211772 0.00014580726 -0.00057053247 0.0018710784 -125.01454 0 884959 -125.01454 -125.01454 0.0010860838 0.00098830471 0.0023252027 -5.5255966e-05 -125.01454 0 Loop time of 1.31411 on 1 procs for 519 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 = -125.012927645 -125.014536706 -125.014536706 Force two-norm initial, final = 0.580244 8.77369e-06 Force max component initial, final = 0.565732 5.76e-06 Final line search alpha, max atom move = 1 5.76e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98621 | 0.98621 | 0.98621 | 0.0 | 75.05 Neigh | 0.17225 | 0.17225 | 0.17225 | 0.0 | 13.11 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 2.63 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.1202 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 884959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884959 -124.9924 -124.9924 48.32018 -15.416911 0.74558823 159.63186 -124.9924 0 885000 -124.99315 -124.99315 9.9403531 12.582723 7.7999897 9.4383469 -124.99315 0 885100 -124.99319 -124.99319 0.7090988 -0.14638833 0.64724505 1.6264397 -124.99319 0 885200 -124.99319 -124.99319 0.060770087 -0.11183524 0.035303667 0.25884184 -124.99319 0 885300 -124.99319 -124.99319 -0.10727596 -0.099129068 -0.040623029 -0.1820758 -124.99319 0 885400 -124.99319 -124.99319 0.0029713196 0.0027884162 0.0042579919 0.0018675507 -124.99319 0 885457 -124.99319 -124.99319 -0.00067611086 0.0021319485 0.0056031026 -0.0097633837 -124.99319 0 Loop time of 1.47844 on 1 procs for 498 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 = -124.992396931 -124.993192452 -124.993192452 Force two-norm initial, final = 0.405416 2.87705e-05 Force max component initial, final = 0.39545 2.41866e-05 Final line search alpha, max atom move = 1 2.41866e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 74.15 Neigh | 0.16253 | 0.16253 | 0.16253 | 0.0 | 10.99 Comm | 0.08723 | 0.08723 | 0.08723 | 0.0 | 5.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.04 Other | | 0.1318 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 885457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885457 -124.98044 -124.98044 27.460157 -9.6543834 0.40272856 91.632126 -124.98044 0 885500 -124.9807 -124.9807 -4.935791 2.2975435 -0.33661093 -16.768306 -124.9807 0 885600 -124.98072 -124.98072 -0.044438829 -0.063857143 -0.053399535 -0.016059809 -124.98072 0 885700 -124.98072 -124.98072 -0.037732368 -0.075002659 -0.061685917 0.023491471 -124.98072 0 885800 -124.98072 -124.98072 -0.017990493 0.07766913 -0.013074465 -0.11856614 -124.98072 0 885900 -124.98072 -124.98072 -0.0080081572 0.034361668 0.070894317 -0.12928046 -124.98072 0 886000 -124.98072 -124.98072 -0.0014088174 0.0013150439 -0.011082469 0.0055409735 -124.98072 0 886100 -124.98072 -124.98072 -0.00014637796 -6.8410294e-05 0.0010574367 -0.0014281603 -124.98072 0 886200 -124.98072 -124.98072 0.00019266452 0.0013153151 -0.00060433917 -0.00013298234 -124.98072 0 886300 -124.98072 -124.98072 -1.852108e-09 -1.194527e-08 2.1501274e-08 -1.5112328e-08 -124.98072 0 886400 -124.98072 -124.98072 4.7490375e-09 1.1425823e-08 7.5783894e-09 -4.7571e-09 -124.98072 0 886462 -124.98072 -124.98072 -3.5074864e-10 -2.609749e-10 -6.1885521e-11 -7.2938552e-10 -124.98072 0 Loop time of 1.8757 on 1 procs for 1005 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 = -124.98044433 -124.980716556 -124.980716556 Force two-norm initial, final = 0.232999 2.18611e-12 Force max component initial, final = 0.227036 1.8072e-12 Final line search alpha, max atom move = 1 1.8072e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 82.05 Neigh | 0.061981 | 0.061981 | 0.061981 | 0.0 | 3.30 Comm | 0.05843 | 0.05843 | 0.05843 | 0.0 | 3.12 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.06 Other | | 0.2148 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 886462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886462 -124.97692 -124.97692 10.271023 1.3476918 0.14534361 29.320033 -124.97692 0 886500 -124.97695 -124.97695 -0.25074624 -0.159112 -0.27356565 -0.31956105 -124.97695 0 886600 -124.97695 -124.97695 -0.086343887 0.033459989 -0.058302434 -0.23418922 -124.97695 0 886700 -124.97695 -124.97695 -0.012450778 0.01105363 -0.0083174951 -0.04008847 -124.97695 0 886800 -124.97695 -124.97695 0.018158873 0.025066041 -0.010885532 0.04029611 -124.97695 0 886900 -124.97695 -124.97695 0.0018894553 0.003365071 -0.012202328 0.014505623 -124.97695 0 887000 -124.97695 -124.97695 7.0214287e-05 -5.939458e-05 0.00016624648 0.00010379096 -124.97695 0 887044 -124.97695 -124.97695 -8.4501972e-05 -0.00015412154 -4.1079833e-05 -5.8304542e-05 -124.97695 0 Loop time of 0.999474 on 1 procs for 582 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 = -124.976921724 -124.976948304 -124.976948304 Force two-norm initial, final = 0.0741109 4.312e-07 Force max component initial, final = 0.0726533 3.81916e-07 Final line search alpha, max atom move = 1 3.81916e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80913 | 0.80913 | 0.80913 | 0.0 | 80.96 Neigh | 0.020805 | 0.020805 | 0.020805 | 0.0 | 2.08 Comm | 0.04508 | 0.04508 | 0.04508 | 0.0 | 4.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.1236 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 887044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887044 -124.98175 -124.98175 -9.5716901 3.8992163 0.63535488 -33.249641 -124.98175 0 887100 -124.98178 -124.98178 -0.42262319 -0.92505844 0.11556905 -0.45838018 -124.98178 0 887200 -124.98179 -124.98179 0.022622956 -0.10357838 -0.061563143 0.23301039 -124.98179 0 887300 -124.98179 -124.98179 -0.1044599 -0.11964147 -0.3402388 0.14650057 -124.98179 0 887400 -124.98179 -124.98179 -0.01973712 -0.20812671 -0.089889973 0.23880532 -124.98179 0 887500 -124.98179 -124.98179 -9.5080243e-05 -0.00020229667 -0.00032509303 0.00024214897 -124.98179 0 887600 -124.98179 -124.98179 -3.3765188e-05 -0.00021485487 7.4916611e-05 3.8642691e-05 -124.98179 0 887700 -124.98179 -124.98179 -1.3166375e-05 1.1259834e-05 -5.3139263e-05 2.3803052e-06 -124.98179 0 887800 -124.98179 -124.98179 2.2538676e-09 1.1073545e-08 6.3529726e-09 -1.0664915e-08 -124.98179 0 887900 -124.98179 -124.98179 -3.7871861e-09 -8.6375307e-09 8.8360611e-09 -1.1560089e-08 -124.98179 0 888000 -124.98179 -124.98179 6.7452253e-11 4.5264189e-09 7.0678094e-10 -5.0308431e-09 -124.98179 0 888007 -124.98179 -124.98179 8.0252615e-11 -1.0007893e-09 3.1343727e-09 -1.8928255e-09 -124.98179 0 Loop time of 2.24737 on 1 procs for 963 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 = -124.98174744 -124.981785978 -124.981785978 Force two-norm initial, final = 0.0847759 9.46636e-12 Force max component initial, final = 0.0823935 7.7668e-12 Final line search alpha, max atom move = 1 7.7668e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7998 | 1.7998 | 1.7998 | 0.0 | 80.08 Neigh | 0.068689 | 0.068689 | 0.068689 | 0.0 | 3.06 Comm | 0.064533 | 0.064533 | 0.064533 | 0.0 | 2.87 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Other | | 0.3131 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 888007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888007 -124.99496 -124.99496 -29.80435 8.544491 -1.1421563 -96.815383 -124.99496 0 888100 -124.99527 -124.99527 0.6912565 1.2670918 0.095399865 0.71127779 -124.99527 0 888200 -124.99527 -124.99527 0.0088241429 -0.65527544 0.41542261 0.26632525 -124.99527 0 888300 -124.99527 -124.99527 0.023274892 -0.21281068 0.43955329 -0.15691793 -124.99527 0 888400 -124.99527 -124.99527 0.036501818 -0.0060882923 0.0036524263 0.11194132 -124.99527 0 888500 -124.99527 -124.99527 -0.0080250215 -0.013146432 -0.0046145605 -0.0063140718 -124.99527 0 888600 -124.99527 -124.99527 0.0018711469 0.0022310998 0.003181096 0.00020124482 -124.99527 0 888700 -124.99527 -124.99527 -0.00011040041 0.00019084474 -0.0031195244 0.0025974785 -124.99527 0 888745 -124.99527 -124.99527 -2.9161659e-07 -4.9113319e-05 -0.00017922915 0.00022746762 -124.99527 0 Loop time of 1.14599 on 1 procs for 738 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 = -124.994963037 -124.99527422 -124.99527422 Force two-norm initial, final = 0.245655 8.45986e-07 Force max component initial, final = 0.239902 5.63649e-07 Final line search alpha, max atom move = 1 5.63649e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9533 | 0.9533 | 0.9533 | 0.0 | 83.19 Neigh | 0.046536 | 0.046536 | 0.046536 | 0.0 | 4.06 Comm | 0.03905 | 0.03905 | 0.03905 | 0.0 | 3.41 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.1062 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 888745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888745 -125.01677 -125.01677 -49.004601 12.153774 -1.7641977 -157.40338 -125.01677 0 888800 -125.01756 -125.01756 5.4750475 0.56611343 -4.5070329 20.366062 -125.01756 0 888900 -125.01761 -125.01761 0.095072243 0.16629367 -0.66617838 0.78510143 -125.01761 0 889000 -125.01761 -125.01761 -0.056038961 0.043046442 -0.19213079 -0.019032531 -125.01761 0 889100 -125.01761 -125.01761 -0.0016479681 0.049926056 -0.012909736 -0.041960224 -125.01761 0 889200 -125.01761 -125.01761 -0.020369975 -0.10321058 0.0038083685 0.038292283 -125.01761 0 889300 -125.01761 -125.01761 -0.011276815 -0.0071345038 -0.02228092 -0.0044150215 -125.01761 0 889400 -125.01761 -125.01761 -0.007704355 0.0055845964 -0.012419252 -0.016278409 -125.01761 0 889500 -125.01761 -125.01761 0.0025239296 0.00150856 0.0015078069 0.0045554219 -125.01761 0 889600 -125.01761 -125.01761 -3.2214423e-05 -2.5372324e-05 -3.9029906e-05 -3.224104e-05 -125.01761 0 889700 -125.01761 -125.01761 -4.402745e-06 7.0990435e-07 -1.0847126e-05 -3.0710134e-06 -125.01761 0 889800 -125.01761 -125.01761 -2.8534497e-09 3.7137831e-08 2.9205622e-08 -7.4903802e-08 -125.01761 0 889843 -125.01761 -125.01761 -3.3388914e-09 3.141905e-09 3.7464516e-09 -1.6905031e-08 -125.01761 0 Loop time of 2.08794 on 1 procs for 1098 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 = -125.01677239 -125.017613158 -125.017613158 Force two-norm initial, final = 0.399042 5.88396e-11 Force max component initial, final = 0.389993 4.18847e-11 Final line search alpha, max atom move = 1 4.18847e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6554 | 1.6554 | 1.6554 | 0.0 | 79.28 Neigh | 0.19682 | 0.19682 | 0.19682 | 0.0 | 9.43 Comm | 0.06396 | 0.06396 | 0.06396 | 0.0 | 3.06 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.05 Other | | 0.1704 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889843 -125.04754 -125.04754 -65.320505 19.488432 -0.88513873 -214.56481 -125.04754 0 889900 -125.04905 -125.04905 -3.421173 -2.5565423 2.4423363 -10.149313 -125.04905 0 890000 -125.04915 -125.04915 0.12961117 -0.00037478955 0.15152606 0.23768224 -125.04915 0 890100 -125.04916 -125.04916 0.14089357 0.15740335 0.17907947 0.086197895 -125.04916 0 890200 -125.04916 -125.04916 0.025566875 0.022769252 -0.018517442 0.072448814 -125.04916 0 890300 -125.04916 -125.04916 0.04488845 0.039019735 0.041896453 0.053749162 -125.04916 0 890400 -125.04916 -125.04916 0.0081971912 -0.0066276446 0.014780456 0.016438762 -125.04916 0 890500 -125.04916 -125.04916 0.031876945 0.053863829 0.018424361 0.023342646 -125.04916 0 890600 -125.04916 -125.04916 -0.00013971002 -0.00011728384 -0.00011392746 -0.00018791876 -125.04916 0 890700 -125.04916 -125.04916 -3.5517158e-08 1.679919e-07 3.0597664e-07 -5.8052001e-07 -125.04916 0 890800 -125.04916 -125.04916 3.5370585e-08 -4.5044307e-09 7.4291718e-08 3.6324467e-08 -125.04916 0 890898 -125.04916 -125.04916 4.6613678e-10 2.1792924e-09 -2.6004021e-09 1.81952e-09 -125.04916 0 Loop time of 2.56995 on 1 procs for 1055 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 = -125.047541697 -125.049156256 -125.049156256 Force two-norm initial, final = 0.544718 9.91327e-12 Force max component initial, final = 0.531522 6.4403e-12 Final line search alpha, max atom move = 1 6.4403e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9614 | 1.9614 | 1.9614 | 0.0 | 76.32 Neigh | 0.20894 | 0.20894 | 0.20894 | 0.0 | 8.13 Comm | 0.12687 | 0.12687 | 0.12687 | 0.0 | 4.94 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.05 Other | | 0.2712 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 148 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 : 890898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890898 -125.08771 -125.08771 -85.82029 20.119942 -2.9014382 -274.67937 -125.08771 0 890900 -125.08785 -125.08785 -28.987002 -38.732771 -38.675688 -9.5525452 -125.08785 0 891000 -125.09032 -125.09032 -0.57297269 3.5972969 1.7917093 -7.1079244 -125.09032 0 891100 -125.09039 -125.09039 -0.015713263 0.037244588 -0.31849692 0.23411254 -125.09039 0 891200 -125.09039 -125.09039 -0.35642693 -0.26635712 -0.25293225 -0.5499914 -125.09039 0 891300 -125.09039 -125.09039 -0.02599112 -0.14747533 -0.11452762 0.18402959 -125.09039 0 891400 -125.09039 -125.09039 -0.00023154021 -0.012027415 -0.031539569 0.042872363 -125.09039 0 891500 -125.09039 -125.09039 -0.0076940007 -0.0081968069 -0.0038854883 -0.010999707 -125.09039 0 891600 -125.09039 -125.09039 -0.0057654913 -0.0072546043 -0.0037882423 -0.0062536274 -125.09039 0 891700 -125.09039 -125.09039 4.7827654e-05 4.9813924e-05 5.653568e-05 3.7133359e-05 -125.09039 0 891800 -125.09039 -125.09039 -5.187188e-08 -5.641456e-08 -4.4425362e-08 -5.4775717e-08 -125.09039 0 891900 -125.09039 -125.09039 3.2093515e-09 5.4588083e-09 5.5174777e-09 -1.3482316e-09 -125.09039 0 891973 -125.09039 -125.09039 6.7121231e-09 7.6112059e-09 2.8567019e-09 9.6684616e-09 -125.09039 0 Loop time of 2.54752 on 1 procs for 1075 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 = -125.087712012 -125.090391164 -125.090391164 Force two-norm initial, final = 0.696232 3.15392e-11 Force max component initial, final = 0.68027 2.39447e-11 Final line search alpha, max atom move = 1 2.39447e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0304 | 2.0304 | 2.0304 | 0.0 | 79.70 Neigh | 0.18284 | 0.18284 | 0.18284 | 0.0 | 7.18 Comm | 0.074855 | 0.074855 | 0.074855 | 0.0 | 2.94 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.05 Other | | 0.258 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891973 -125.13776 -125.13776 -105.97335 20.766944 -4.5493636 -334.13764 -125.13776 0 892000 -125.14129 -125.14129 -4.7905096 -5.2291316 -3.8424838 -5.2999134 -125.14129 0 892100 -125.14176 -125.14176 -0.85879188 1.433452 -0.32363821 -3.6861895 -125.14176 0 892200 -125.14179 -125.14179 0.11953097 -0.59957796 0.37615838 0.5820125 -125.14179 0 892300 -125.14179 -125.14179 0.073777237 -0.1315142 0.44492999 -0.09208408 -125.14179 0 892400 -125.14179 -125.14179 0.05386415 0.0073838528 0.14763518 0.0065734141 -125.14179 0 892500 -125.14179 -125.14179 0.022016244 0.019510643 0.052905119 -0.0063670294 -125.14179 0 892600 -125.14179 -125.14179 0.023481138 0.032822476 0.056660358 -0.019039421 -125.14179 0 892700 -125.14179 -125.14179 0.008493237 0.03844969 -0.016028088 0.0030581088 -125.14179 0 892800 -125.14179 -125.14179 -5.1620452e-05 -8.2358833e-05 -5.2502061e-05 -2.0000462e-05 -125.14179 0 892900 -125.14179 -125.14179 -1.9114745e-05 2.956536e-05 -7.9369434e-05 -7.5401621e-06 -125.14179 0 893000 -125.14179 -125.14179 -5.4098345e-07 -1.5180481e-07 -2.1698378e-07 -1.2541618e-06 -125.14179 0 893100 -125.14179 -125.14179 -6.0700831e-10 8.4271658e-09 -1.5888981e-11 -1.0232302e-08 -125.14179 0 893158 -125.14179 -125.14179 -9.3200904e-10 2.2159471e-09 -4.9294557e-10 -4.5190287e-09 -125.14179 0 Loop time of 2.22122 on 1 procs for 1185 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 = -125.137762952 -125.141787675 -125.141787675 Force two-norm initial, final = 0.846194 1.33541e-11 Force max component initial, final = 0.827259 1.11882e-11 Final line search alpha, max atom move = 1 1.11882e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7711 | 1.7711 | 1.7711 | 0.0 | 79.74 Neigh | 0.12207 | 0.12207 | 0.12207 | 0.0 | 5.50 Comm | 0.095713 | 0.095713 | 0.095713 | 0.0 | 4.31 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.06 Other | | 0.2307 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 123 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 : 893158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893158 -125.19823 -125.19823 -124.09592 19.992538 -2.5528493 -389.72745 -125.19823 0 893200 -125.20346 -125.20346 3.320898 12.068031 5.1413237 -7.2466608 -125.20346 0 893300 -125.20379 -125.20379 -1.0885248 -1.4942973 -2.2201856 0.4489084 -125.20379 0 893400 -125.20384 -125.20384 -0.28803551 0.052520094 -0.64961584 -0.26701078 -125.20384 0 893500 -125.20384 -125.20384 0.12901842 0.19798581 0.10302503 0.086044424 -125.20384 0 893600 -125.20384 -125.20384 0.0006235907 0.0086863028 -0.0019616554 -0.0048538753 -125.20384 0 893700 -125.20384 -125.20384 -0.00025282808 -0.00022665179 0.00010551577 -0.00063734821 -125.20384 0 893708 -125.20384 -125.20384 -5.2101999e-05 2.5008099e-05 0.0010594856 -0.0012407997 -125.20384 0 Loop time of 1.30332 on 1 procs for 550 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 = -125.198233457 -125.203844001 -125.203844001 Force two-norm initial, final = 0.986378 4.25191e-06 Force max component initial, final = 0.96451 3.07078e-06 Final line search alpha, max atom move = 1 3.07078e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97714 | 0.97714 | 0.97714 | 0.0 | 74.97 Neigh | 0.16496 | 0.16496 | 0.16496 | 0.0 | 12.66 Comm | 0.047829 | 0.047829 | 0.047829 | 0.0 | 3.67 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1126 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 134 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 : 893708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893708 -125.26947 -125.26947 -141.42054 17.913461 -0.10105495 -442.07401 -125.26947 0 893800 -125.27678 -125.27678 3.490739 5.1330037 4.2277348 1.1114784 -125.27678 0 893900 -125.27687 -125.27687 0.67471003 5.5977223 0.038191875 -3.6117841 -125.27687 0 894000 -125.27687 -125.27687 -0.13333904 0.48721222 -0.10649439 -0.78073495 -125.27687 0 894100 -125.27687 -125.27687 -0.44991639 -0.26478579 -0.3101149 -0.77484847 -125.27687 0 894200 -125.27687 -125.27687 0.33439467 0.11332906 0.29999539 0.58985955 -125.27687 0 894300 -125.27687 -125.27687 0.037930294 -0.073364357 0.0074923907 0.17966285 -125.27687 0 894400 -125.27687 -125.27687 0.035359071 0.046311013 0.088874224 -0.029108025 -125.27687 0 894500 -125.27687 -125.27687 0.045855202 0.038206263 0.11293735 -0.013578009 -125.27687 0 894600 -125.27687 -125.27687 0.0001604379 0.00176895 0.00065812621 -0.0019457626 -125.27687 0 894700 -125.27687 -125.27687 -0.001460761 -0.0036512454 0.0037117603 -0.0044427978 -125.27687 0 894800 -125.27687 -125.27687 -8.7389101e-06 -1.1630846e-05 -7.4447116e-07 -1.3841413e-05 -125.27687 0 894900 -125.27687 -125.27687 1.8526301e-07 1.9737299e-07 3.3590691e-07 2.2509131e-08 -125.27687 0 895000 -125.27687 -125.27687 -3.4332973e-09 -2.3591827e-09 -4.4060181e-09 -3.5346913e-09 -125.27687 0 895012 -125.27687 -125.27687 -1.5301383e-11 -2.8236163e-09 3.7547616e-09 -9.7704949e-10 -125.27687 0 Loop time of 3.17744 on 1 procs for 1304 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 = -125.269469446 -125.276871858 -125.276871858 Force two-norm initial, final = 1.11838 1.20073e-11 Force max component initial, final = 1.09356 9.2839e-12 Final line search alpha, max atom move = 1 9.2839e-12 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3571 | 2.3571 | 2.3571 | 0.0 | 74.18 Neigh | 0.3671 | 0.3671 | 0.3671 | 0.0 | 11.55 Comm | 0.13796 | 0.13796 | 0.13796 | 0.0 | 4.34 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.04 Other | | 0.3136 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895012 -125.35151 -125.35151 -161.75806 7.5316409 -0.14243158 -492.66339 -125.35151 0 895100 -125.36066 -125.36066 -30.5334 -38.329311 1.970208 -55.241098 -125.36066 0 895200 -125.36084 -125.36084 1.787778 2.1984581 1.6892831 1.4755928 -125.36084 0 895300 -125.36086 -125.36086 0.028772801 0.37857932 -0.71859036 0.42632944 -125.36086 0 895400 -125.36086 -125.36086 -0.064888468 -0.06769909 -0.079366591 -0.047599723 -125.36086 0 895500 -125.36086 -125.36086 -0.079011084 -0.12917001 -0.052109777 -0.055753463 -125.36086 0 895600 -125.36086 -125.36086 -0.021151904 -0.027446249 -0.035566474 -0.0004429892 -125.36086 0 895700 -125.36086 -125.36086 -0.054538609 -0.037922527 -0.10346787 -0.022225431 -125.36086 0 895800 -125.36086 -125.36086 -0.00011300738 -4.0744858e-05 -7.2738481e-05 -0.0002255388 -125.36086 0 895900 -125.36086 -125.36086 -2.0806631e-05 -7.6499798e-05 -2.6931948e-05 4.1011853e-05 -125.36086 0 896000 -125.36086 -125.36086 -4.2756415e-08 -9.7669216e-08 -8.696926e-08 5.6369231e-08 -125.36086 0 896100 -125.36086 -125.36086 1.0593368e-10 3.3277316e-12 -7.5428239e-11 3.8990154e-10 -125.36086 0 896143 -125.36086 -125.36086 6.3113266e-09 6.1392393e-09 4.3453756e-09 8.4493649e-09 -125.36086 0 Loop time of 2.65498 on 1 procs for 1131 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 = -125.351514543 -125.36085899 -125.36085899 Force two-norm initial, final = 1.24525 2.80028e-11 Force max component initial, final = 1.21807 2.08909e-11 Final line search alpha, max atom move = 1 2.08909e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0688 | 2.0688 | 2.0688 | 0.0 | 77.92 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 7.27 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 4.39 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.05 Other | | 0.275 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 183 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896143 -125.44347 -125.44347 -173.6298 -2.2182088 6.4698706 -525.14106 -125.44347 0 896200 -125.45389 -125.45389 9.4100655 15.021067 8.3283838 4.8807456 -125.45389 0 896300 -125.45446 -125.45446 -3.4054475 -3.6147409 -7.3460303 0.74442879 -125.45446 0 896400 -125.45448 -125.45448 -0.32470999 -0.34490048 -0.27533528 -0.35389421 -125.45448 0 896500 -125.45448 -125.45448 0.22785012 -0.11267928 0.36790399 0.42832564 -125.45448 0 896600 -125.45448 -125.45448 -0.079936008 0.27108365 -0.14992075 -0.36097092 -125.45448 0 896700 -125.45448 -125.45448 -0.050507957 -0.12577037 0.04676467 -0.072518167 -125.45448 0 896800 -125.45448 -125.45448 -0.020623022 -0.086166482 0.011169989 0.013127427 -125.45448 0 896900 -125.45448 -125.45448 -0.0059560298 -0.003555164 -0.0065076289 -0.0078052964 -125.45448 0 896963 -125.45448 -125.45448 0.0060204316 0.010578937 0.0038047109 0.0036776467 -125.45448 0 Loop time of 1.6963 on 1 procs for 820 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 = -125.443468127 -125.454479211 -125.454479211 Force two-norm initial, final = 1.32788 2.93653e-05 Force max component initial, final = 1.29763 2.6122e-05 Final line search alpha, max atom move = 1 2.6122e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 75.53 Neigh | 0.164 | 0.164 | 0.164 | 0.0 | 9.67 Comm | 0.056686 | 0.056686 | 0.056686 | 0.0 | 3.34 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.06 Other | | 0.1932 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896963 -125.5427 -125.5427 -187.10054 -20.213809 9.6417165 -550.72951 -125.5427 0 897000 -125.55406 -125.55406 -6.7845716 -2.5333142 -15.473083 -2.3473171 -125.55406 0 897100 -125.55478 -125.55478 -0.04333795 27.787415 -20.023731 -7.8936973 -125.55478 0 897200 -125.55484 -125.55484 -0.13300885 -0.7020646 0.25627244 0.046765626 -125.55484 0 897300 -125.55485 -125.55485 -0.60037363 -0.95265651 1.090933 -1.9393974 -125.55485 0 897400 -125.55485 -125.55485 0.24856608 0.36208755 0.14652724 0.23708346 -125.55485 0 897500 -125.55485 -125.55485 0.024461432 -0.041052594 0.074167472 0.040269417 -125.55485 0 897600 -125.55485 -125.55485 -0.013914644 -0.022323108 0.0022837442 -0.021704569 -125.55485 0 897700 -125.55485 -125.55485 -0.0001483286 -0.00019440115 0.0045382794 -0.004788864 -125.55485 0 897800 -125.55485 -125.55485 0.00056539819 -0.00053845539 0.00030873123 0.0019259187 -125.55485 0 897862 -125.55485 -125.55485 -1.1762586e-05 2.7104689e-05 0.00019409494 -0.00025648739 -125.55485 0 Loop time of 2.4907 on 1 procs for 899 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 = -125.542699455 -125.554848694 -125.554848694 Force two-norm initial, final = 1.39302 1.15777e-06 Force max component initial, final = 1.36003 6.33443e-07 Final line search alpha, max atom move = 1 6.33443e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9454 | 1.9454 | 1.9454 | 0.0 | 78.11 Neigh | 0.22111 | 0.22111 | 0.22111 | 0.0 | 8.88 Comm | 0.091447 | 0.091447 | 0.091447 | 0.0 | 3.67 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.04 Other | | 0.2314 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48656 Ave neighs/atom = 419.448 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897862 -125.64423 -125.64423 -184.21448 -40.787361 23.259656 -535.11575 -125.64423 0 897900 -125.65504 -125.65504 6.5806071 1.7827842 8.2552671 9.7037701 -125.65504 0 898000 -125.65598 -125.65598 -1.0803789 -5.6051806 0.074271986 2.2897719 -125.65598 0 898100 -125.65606 -125.65606 -0.015265769 0.18001872 -0.09571442 -0.1301016 -125.65606 0 898200 -125.65607 -125.65607 -0.42755902 -0.31350045 -0.58831349 -0.38086312 -125.65607 0 898300 -125.65607 -125.65607 -0.11654322 -0.20411355 -0.075508429 -0.070007672 -125.65607 0 898400 -125.65607 -125.65607 9.9045403e-06 0.00055610293 -0.0020568181 0.0015304288 -125.65607 0 898463 -125.65607 -125.65607 2.3947969e-05 5.213483e-05 1.2090961e-05 7.6181173e-06 -125.65607 0 Loop time of 1.40779 on 1 procs for 601 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 = -125.644229896 -125.656065747 -125.656065747 Force two-norm initial, final = 1.35823 1.74391e-07 Force max component initial, final = 1.32066 1.28579e-07 Final line search alpha, max atom move = 1 1.28579e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97632 | 0.97632 | 0.97632 | 0.0 | 69.35 Neigh | 0.17931 | 0.17931 | 0.17931 | 0.0 | 12.74 Comm | 0.077317 | 0.077317 | 0.077317 | 0.0 | 5.49 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.36 Other | | 0.1696 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898463 -125.73911 -125.73911 -172.11213 -68.362268 39.385517 -487.35963 -125.73911 0 898500 -125.74802 -125.74802 -18.577574 -27.028406 -0.8341548 -27.870162 -125.74802 0 898600 -125.74879 -125.74879 -1.3629463 6.2574664 -19.251565 8.9052598 -125.74879 0 898700 -125.74885 -125.74885 0.32420813 0.35438848 0.24815485 0.37008106 -125.74885 0 898800 -125.74886 -125.74886 -0.16490213 -0.15787485 -0.11819546 -0.21863609 -125.74886 0 898900 -125.74886 -125.74886 -0.0010151873 -0.0001836158 -0.0018549226 -0.0010070236 -125.74886 0 899000 -125.74886 -125.74886 2.3415049e-05 -8.7348555e-05 4.9913161e-05 0.00010768054 -125.74886 0 899100 -125.74886 -125.74886 9.6070739e-06 2.5179283e-05 2.6573714e-06 9.8456709e-07 -125.74886 0 899167 -125.74886 -125.74886 -8.2673781e-09 -1.2150392e-07 -1.5117386e-07 2.4787565e-07 -125.74886 0 Loop time of 1.45459 on 1 procs for 704 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 = -125.739108243 -125.748855433 -125.748855433 Force two-norm initial, final = 1.24744 1.61709e-09 Force max component initial, final = 1.20209 6.11464e-10 Final line search alpha, max atom move = 1 6.11464e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 73.09 Neigh | 0.17737 | 0.17737 | 0.17737 | 0.0 | 12.19 Comm | 0.075024 | 0.075024 | 0.075024 | 0.0 | 5.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.06 Other | | 0.138 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 182 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899167 -125.81544 -125.81544 -134.99551 -94.271719 64.226172 -374.94099 -125.81544 0 899200 -125.82072 -125.82072 5.3356948 -6.426767 16.977583 5.4562688 -125.82072 0 899300 -125.82129 -125.82129 -4.5787184 4.4015297 -2.207714 -15.929971 -125.82129 0 899400 -125.82131 -125.82131 2.6670241 1.4491609 4.1499509 2.4019606 -125.82131 0 899500 -125.82131 -125.82131 0.13382211 0.07258321 0.21756803 0.11131508 -125.82131 0 899600 -125.82131 -125.82131 0.0058917325 0.0082687319 0.013141418 -0.0037349522 -125.82131 0 899700 -125.82131 -125.82131 -0.0010855162 0.0051992211 -0.0034296023 -0.0050261674 -125.82131 0 899798 -125.82131 -125.82131 0.00025525727 0.00060939296 0.00026943737 -0.00011305852 -125.82131 0 Loop time of 1.16245 on 1 procs for 631 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 = -125.81543821 -125.821310486 -125.821310486 Force two-norm initial, final = 0.989525 3.03562e-06 Force max component initial, final = 0.924335 1.50179e-06 Final line search alpha, max atom move = 1 1.50179e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86784 | 0.86784 | 0.86784 | 0.0 | 74.66 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 12.28 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 3.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.1072 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899798 -125.86113 -125.86113 -86.068474 -123.20389 91.488961 -226.49049 -125.86113 0 899800 -125.86127 -125.86127 -24.57129 -29.875153 -36.37998 -7.4587368 -125.86127 0 899900 -125.86313 -125.86313 0.8824093 -4.3342356 5.9249662 1.0564973 -125.86313 0 900000 -125.86314 -125.86314 -0.53413133 -0.94151115 -0.75731919 0.096436357 -125.86314 0 900100 -125.86314 -125.86314 -0.025737692 -0.035391142 -0.021113463 -0.02070847 -125.86314 0 900200 -125.86314 -125.86314 -9.5638529e-05 -0.00071586616 0.00016313091 0.00026581966 -125.86314 0 900300 -125.86314 -125.86314 -2.4047212e-07 5.6315776e-06 9.4117704e-07 -7.294171e-06 -125.86314 0 900400 -125.86314 -125.86314 -1.12079e-08 -1.8849239e-08 -1.9192188e-08 4.4177276e-09 -125.86314 0 900500 -125.86314 -125.86314 1.7053682e-09 8.6147539e-10 2.018983e-09 2.2356462e-09 -125.86314 0 900504 -125.86314 -125.86314 -8.2370725e-10 -1.0114511e-09 -8.6316161e-10 -5.9650906e-10 -125.86314 0 Loop time of 2.16099 on 1 procs for 706 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 = -125.861126396 -125.863144837 -125.863144837 Force two-norm initial, final = 0.685937 4.82261e-12 Force max component initial, final = 0.558149 2.49236e-12 Final line search alpha, max atom move = 1 2.49236e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7101 | 1.7101 | 1.7101 | 0.0 | 79.13 Neigh | 0.18978 | 0.18978 | 0.18978 | 0.0 | 8.78 Comm | 0.073302 | 0.073302 | 0.073302 | 0.0 | 3.39 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.1868 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 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 : 900504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900504 -125.87076 -125.87076 -18.001274 -127.08777 115.29037 -42.206416 -125.87076 0 900600 -125.87089 -125.87089 0.57452353 0.54881903 0.33006707 0.8446845 -125.87089 0 900700 -125.87089 -125.87089 -0.023483723 0.066779711 -0.039486397 -0.097744482 -125.87089 0 900800 -125.87089 -125.87089 0.011469049 0.010562661 0.014783677 0.0090608088 -125.87089 0 900900 -125.87089 -125.87089 0.00075131319 0.0013849513 0.0022482904 -0.0013793021 -125.87089 0 900933 -125.87089 -125.87089 -0.0064054969 -0.0072348516 -0.0062690793 -0.0057125598 -125.87089 0 Loop time of 0.878669 on 1 procs for 429 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 = -125.870763826 -125.870894854 -125.870894854 Force two-norm initial, final = 0.435971 2.76593e-05 Force max component initial, final = 0.313117 1.78283e-05 Final line search alpha, max atom move = 1 1.78283e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73005 | 0.73005 | 0.73005 | 0.0 | 83.09 Neigh | 0.037263 | 0.037263 | 0.037263 | 0.0 | 4.24 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.08489 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 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 : 900933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900933 -125.8494 -125.8494 44.235636 -122.41735 134.36967 120.75458 -125.8494 0 901000 -125.84999 -125.84999 -6.0799379 -12.1482 -3.7404887 -2.3511247 -125.84999 0 901100 -125.85 -125.85 0.11733392 -0.71875623 0.47065251 0.60010548 -125.85 0 901200 -125.85 -125.85 -0.12038165 -0.09658483 -0.1593332 -0.10522692 -125.85 0 901300 -125.85 -125.85 -0.68611277 -0.95921152 -0.7278831 -0.37124368 -125.85 0 901400 -125.85 -125.85 -0.011619109 -0.0041124785 -0.033565466 0.0028206166 -125.85 0 901500 -125.85 -125.85 0.0031470173 0.0034329006 0.0033291643 0.002678987 -125.85 0 901600 -125.85 -125.85 -1.0297915e-06 4.5668493e-06 1.7635932e-06 -9.4198171e-06 -125.85 0 901700 -125.85 -125.85 -1.7873154e-07 -4.2098856e-07 -3.1768958e-07 2.0248351e-07 -125.85 0 901724 -125.85 -125.85 5.9466871e-09 6.3736536e-09 4.6217748e-09 6.8446329e-09 -125.85 0 Loop time of 2.34433 on 1 procs for 791 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 = -125.849396272 -125.850003866 -125.850003866 Force two-norm initial, final = 0.542062 2.76552e-11 Force max component initial, final = 0.331043 1.68624e-11 Final line search alpha, max atom move = 1 1.68624e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8956 | 1.8956 | 1.8956 | 0.0 | 80.86 Neigh | 0.12501 | 0.12501 | 0.12501 | 0.0 | 5.33 Comm | 0.086415 | 0.086415 | 0.086415 | 0.0 | 3.69 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.2362 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901724 -125.8093 -125.8093 82.73124 -109.0129 132.35288 224.85374 -125.8093 0 901800 -125.81113 -125.81113 -2.043115 2.026256 -7.9718453 -0.18375558 -125.81113 0 901900 -125.81116 -125.81116 2.1563075 0.091687735 3.4889374 2.8882972 -125.81116 0 902000 -125.81116 -125.81116 0.15119973 0.16172945 -0.22056882 0.51243858 -125.81116 0 902100 -125.81116 -125.81116 0.14141717 0.060884554 0.15293659 0.21043037 -125.81116 0 902200 -125.81116 -125.81116 -0.12456624 -0.31790401 0.034623086 -0.090417811 -125.81116 0 902300 -125.81116 -125.81116 0.00176052 0.0034272112 0.0015903771 0.00026397165 -125.81116 0 902400 -125.81116 -125.81116 0.00013986657 -2.7717384e-05 0.00024725462 0.00020006249 -125.81116 0 902450 -125.81116 -125.81116 4.4791537e-05 4.7315203e-05 4.1872221e-05 4.5187188e-05 -125.81116 0 Loop time of 1.23111 on 1 procs for 726 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 = -125.809302926 -125.811163181 -125.811163181 Force two-norm initial, final = 0.70865 2.64939e-07 Force max component initial, final = 0.554028 1.16632e-07 Final line search alpha, max atom move = 1 1.16632e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98741 | 0.98741 | 0.98741 | 0.0 | 80.20 Neigh | 0.083423 | 0.083423 | 0.083423 | 0.0 | 6.78 Comm | 0.047347 | 0.047347 | 0.047347 | 0.0 | 3.85 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.1121 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 Neighbor list builds = 89 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 : 902450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902450 -125.76244 -125.76244 101.42403 -91.925803 121.8478 274.3501 -125.76244 0 902500 -125.76494 -125.76494 -9.3561232 -10.396342 -3.3028799 -14.369148 -125.76494 0 902600 -125.76505 -125.76505 -0.18323702 -1.3591942 1.374962 -0.56547888 -125.76505 0 902700 -125.76505 -125.76505 0.31822097 0.38413992 0.14475922 0.42576378 -125.76505 0 902800 -125.76505 -125.76505 0.11904989 0.039149837 0.078875071 0.23912475 -125.76505 0 902889 -125.76505 -125.76505 -0.0042297305 -0.0049399096 -0.0046896801 -0.0030596017 -125.76505 0 Loop time of 1.15481 on 1 procs for 439 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 = -125.762444489 -125.765053809 -125.765053809 Force two-norm initial, final = 0.789083 1.97858e-05 Force max component initial, final = 0.676119 1.21793e-05 Final line search alpha, max atom move = 1 1.21793e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89731 | 0.89731 | 0.89731 | 0.0 | 77.70 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 10.15 Comm | 0.042614 | 0.042614 | 0.042614 | 0.0 | 3.69 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.04 Other | | 0.09713 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 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 : 902889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902889 -125.71712 -125.71712 99.237703 -77.168738 103.91531 270.96654 -125.71712 0 902900 -125.71911 -125.71911 63.43899 22.390194 133.4439 34.482875 -125.71911 0 903000 -125.71962 -125.71962 -0.61127157 5.5852251 -1.0151549 -6.403885 -125.71962 0 903100 -125.71964 -125.71964 -0.37687133 -0.73753478 0.38622543 -0.77930462 -125.71964 0 903200 -125.71964 -125.71964 -0.013209046 0.055385567 -0.43310584 0.33809314 -125.71964 0 903300 -125.71964 -125.71964 0.084919897 0.029782913 -0.03840781 0.26338459 -125.71964 0 903400 -125.71964 -125.71964 0.029632978 0.080830067 0.069554661 -0.061485794 -125.71964 0 903500 -125.71964 -125.71964 -0.022242867 -0.087956429 0.0088736127 0.012354216 -125.71964 0 903600 -125.71964 -125.71964 -0.0010027782 -0.0038120532 -0.00041447864 0.0012181971 -125.71964 0 903700 -125.71964 -125.71964 4.9378886e-07 9.4028696e-06 -1.3872195e-06 -6.5342835e-06 -125.71964 0 903800 -125.71964 -125.71964 -1.7469238e-07 2.9254478e-07 -3.2686049e-07 -4.8976142e-07 -125.71964 0 903850 -125.71964 -125.71964 2.5696378e-09 -6.233148e-09 -6.949438e-09 2.08915e-08 -125.71964 0 Loop time of 2.845 on 1 procs for 961 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 = -125.717118156 -125.719640068 -125.719640068 Force two-norm initial, final = 0.755848 5.70312e-11 Force max component initial, final = 0.667947 5.1496e-11 Final line search alpha, max atom move = 1 5.1496e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1633 | 2.1633 | 2.1633 | 0.0 | 76.04 Neigh | 0.21751 | 0.21751 | 0.21751 | 0.0 | 7.65 Comm | 0.14443 | 0.14443 | 0.14443 | 0.0 | 5.08 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.04 Other | | 0.3185 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48716 ave 48716 max 48716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48716 Ave neighs/atom = 419.966 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 : 903850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903850 -125.67797 -125.67797 87.707767 -58.650683 85.122233 236.65175 -125.67797 0 903900 -125.67985 -125.67985 -4.5046073 1.6248434 -1.3154185 -13.823247 -125.67985 0 904000 -125.67991 -125.67991 0.36678588 0.80801022 0.22550804 0.066839384 -125.67991 0 904100 -125.67991 -125.67991 -0.013856821 -0.40644399 0.02595421 0.33891931 -125.67991 0 904200 -125.67991 -125.67991 0.017682694 0.066110583 -0.058815179 0.045752678 -125.67991 0 904300 -125.67991 -125.67991 -0.0015133334 -0.0010654932 -0.0043251512 0.00085064427 -125.67991 0 904400 -125.67991 -125.67991 -0.00012688326 5.2695693e-06 -0.00047900923 9.3089879e-05 -125.67991 0 904500 -125.67991 -125.67991 -6.1958189e-05 -0.00010995087 4.4169717e-05 -0.00012009342 -125.67991 0 904600 -125.67991 -125.67991 -2.4366874e-06 -2.0446736e-06 -2.5211836e-06 -2.7442048e-06 -125.67991 0 904689 -125.67991 -125.67991 3.4273309e-09 1.2130119e-08 -4.9894798e-09 3.1413536e-09 -125.67991 0 Loop time of 2.43047 on 1 procs for 839 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 = -125.677973117 -125.679906103 -125.679906103 Force two-norm initial, final = 0.650547 3.50948e-11 Force max component initial, final = 0.583504 2.99181e-11 Final line search alpha, max atom move = 1 2.99181e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9014 | 1.9014 | 1.9014 | 0.0 | 78.23 Neigh | 0.17853 | 0.17853 | 0.17853 | 0.0 | 7.35 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 5.03 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.2271 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 904689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904689 -125.64756 -125.64756 67.90876 -42.062424 61.416723 184.37198 -125.64756 0 904700 -125.64847 -125.64847 32.033254 -57.741271 67.641795 86.199238 -125.64847 0 904800 -125.64874 -125.64874 1.2020276 -0.55187672 -1.199502 5.3574617 -125.64874 0 904900 -125.64875 -125.64875 -0.023341929 -0.0055315095 -0.032449917 -0.032044361 -125.64875 0 905000 -125.64875 -125.64875 0.019679555 0.031051636 0.01694817 0.011038857 -125.64875 0 905100 -125.64875 -125.64875 -0.00019294039 -0.00074844278 -0.00075290676 0.00092252838 -125.64875 0 905200 -125.64875 -125.64875 -1.0804118e-05 -9.1362688e-06 -1.114596e-05 -1.2130125e-05 -125.64875 0 905300 -125.64875 -125.64875 2.4409672e-09 1.3202307e-08 -9.50981e-09 3.6304046e-09 -125.64875 0 905400 -125.64875 -125.64875 2.4121466e-09 1.8375721e-09 4.5493497e-10 4.9439328e-09 -125.64875 0 905500 -125.64875 -125.64875 7.0747652e-10 1.563936e-09 2.0174224e-09 -1.4589289e-09 -125.64875 0 905564 -125.64875 -125.64875 -2.5129477e-09 -6.7760314e-10 -2.8771675e-09 -3.9840725e-09 -125.64875 0 Loop time of 2.52946 on 1 procs for 875 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.647562861 -125.648749473 -125.648749473 Force two-norm initial, final = 0.501243 1.22832e-11 Force max component initial, final = 0.454702 9.82538e-12 Final line search alpha, max atom move = 1 9.82538e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0492 | 2.0492 | 2.0492 | 0.0 | 81.01 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 4.41 Comm | 0.097704 | 0.097704 | 0.097704 | 0.0 | 3.86 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.04 Other | | 0.2697 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 905564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905564 -125.62714 -125.62714 44.359783 -30.437106 39.676568 123.83989 -125.62714 0 905600 -125.62764 -125.62764 3.925381 19.836635 -23.215855 15.155363 -125.62764 0 905700 -125.62768 -125.62768 -0.63759796 0.15563679 -1.7533629 -0.31506781 -125.62768 0 905800 -125.62769 -125.62769 -0.018138912 -0.064397675 0.13569991 -0.12571897 -125.62769 0 905900 -125.62769 -125.62769 0.13032276 0.1234167 0.070797321 0.19675425 -125.62769 0 906000 -125.62769 -125.62769 -0.023352515 0.083193893 -0.066707227 -0.086544209 -125.62769 0 906100 -125.62769 -125.62769 0.0014252533 0.0056813653 0.011411403 -0.012817008 -125.62769 0 906200 -125.62769 -125.62769 0.00056834749 0.00025302362 -0.0027592521 0.004211271 -125.62769 0 906223 -125.62769 -125.62769 0.0063310615 0.0061836879 0.0061270618 0.0066824349 -125.62769 0 Loop time of 1.99174 on 1 procs for 659 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 = -125.627141984 -125.627685456 -125.627685456 Force two-norm initial, final = 0.33671 2.7713e-05 Force max component initial, final = 0.305471 1.6483e-05 Final line search alpha, max atom move = 1 1.6483e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6101 | 1.6101 | 1.6101 | 0.0 | 80.84 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 7.74 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 1.92 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.04 Other | | 0.1884 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 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 : 906223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906223 -125.61737 -125.61737 21.85656 -12.762765 19.785133 58.547311 -125.61737 0 906300 -125.6175 -125.6175 0.038866764 0.01750507 0.25135434 -0.15225912 -125.6175 0 906400 -125.6175 -125.6175 0.61593979 0.58935414 0.71611862 0.54234661 -125.6175 0 906500 -125.6175 -125.6175 0.056210703 -0.064410202 0.0046635279 0.22837878 -125.6175 0 906600 -125.6175 -125.6175 -0.025184138 -0.12823706 -0.044783661 0.097468305 -125.6175 0 906700 -125.6175 -125.6175 -0.002876699 -0.012697608 -4.4067881e-05 0.0041115784 -125.6175 0 906800 -125.6175 -125.6175 -6.017354e-05 -0.00028452508 -0.00083831148 0.00094231594 -125.6175 0 906900 -125.6175 -125.6175 0.00010928381 0.00059209663 0.00025002709 -0.0005142723 -125.6175 0 907000 -125.6175 -125.6175 -1.3289034e-08 -7.5963338e-09 -1.7820288e-08 -1.4450479e-08 -125.6175 0 907083 -125.6175 -125.6175 -6.1493063e-10 -3.430634e-10 -8.0095924e-10 -7.0076926e-10 -125.6175 0 Loop time of 2.44243 on 1 procs for 860 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.617372012 -125.617502223 -125.617502223 Force two-norm initial, final = 0.159275 3.85475e-12 Force max component initial, final = 0.144434 1.97605e-12 Final line search alpha, max atom move = 1 1.97605e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0111 | 2.0111 | 2.0111 | 0.0 | 82.34 Neigh | 0.13402 | 0.13402 | 0.13402 | 0.0 | 5.49 Comm | 0.07172 | 0.07172 | 0.07172 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.04 Other | | 0.2245 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 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 : 907083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907083 -125.61842 -125.61842 -0.80111056 1.2292089 -0.2581937 -3.3743469 -125.61842 0 907100 -125.61842 -125.61842 0.61033158 1.6058333 -0.16470019 0.38986158 -125.61842 0 907200 -125.61842 -125.61842 -0.0031000664 -0.0026241177 -0.0024044282 -0.0042716533 -125.61842 0 907300 -125.61842 -125.61842 -1.8034044e-05 -1.8668881e-05 -1.5538369e-05 -1.9894884e-05 -125.61842 0 907400 -125.61842 -125.61842 -3.6351321e-08 -1.0531653e-07 -7.5615931e-07 7.5242188e-07 -125.61842 0 907500 -125.61842 -125.61842 2.1433425e-08 -1.0754593e-07 1.351035e-07 3.67427e-08 -125.61842 0 907569 -125.61842 -125.61842 -6.808933e-10 6.5317517e-10 -3.8131709e-09 1.1173158e-09 -125.61842 0 Loop time of 1.31703 on 1 procs for 486 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 = -125.618415143 -125.618415688 -125.618415688 Force two-norm initial, final = 0.00915292 1.86373e-11 Force max component initial, final = 0.00832494 9.40754e-12 Final line search alpha, max atom move = 1 9.40754e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1627 | 1.1627 | 1.1627 | 0.0 | 88.28 Neigh | 0.0037079 | 0.0037079 | 0.0037079 | 0.0 | 0.28 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 2.69 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.04 Other | | 0.1144 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48836 ave 48836 max 48836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48836 Ave neighs/atom = 421 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 : 907569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907569 -125.63025 -125.63025 -26.145932 13.104653 -21.95224 -69.59021 -125.63025 0 907600 -125.6304 -125.6304 1.5265034 10.386206 5.4441532 -11.250849 -125.6304 0 907700 -125.63042 -125.63042 1.9094259 4.0314864 -0.052051879 1.7488432 -125.63042 0 907800 -125.63042 -125.63042 -0.033429441 0.0016043596 0.029196874 -0.13108956 -125.63042 0 907900 -125.63042 -125.63042 -0.003912315 -0.0033576449 -0.0046877926 -0.0036915075 -125.63042 0 907916 -125.63042 -125.63042 -0.0027544873 -0.011093446 -0.00935498 0.012184964 -125.63042 0 Loop time of 0.975372 on 1 procs for 347 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 = -125.630245672 -125.630415719 -125.630415719 Force two-norm initial, final = 0.186718 4.86546e-05 Force max component initial, final = 0.171687 3.00619e-05 Final line search alpha, max atom move = 1 3.00619e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77864 | 0.77864 | 0.77864 | 0.0 | 79.83 Neigh | 0.090042 | 0.090042 | 0.090042 | 0.0 | 9.23 Comm | 0.036338 | 0.036338 | 0.036338 | 0.0 | 3.73 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.04 Other | | 0.06989 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48852 ave 48852 max 48852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48852 Ave neighs/atom = 421.138 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 : 907916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907916 -125.65261 -125.65261 -43.57715 32.855325 -39.720276 -123.8665 -125.65261 0 908000 -125.65319 -125.65319 1.0337893 0.018177546 1.5734109 1.5097793 -125.65319 0 908100 -125.6532 -125.6532 0.39170845 0.39709306 0.76441904 0.013613256 -125.6532 0 908200 -125.6532 -125.6532 0.10168022 0.039506087 0.33887737 -0.073342808 -125.6532 0 908300 -125.6532 -125.6532 -0.0042554063 -0.069582094 0.012540116 0.044275759 -125.6532 0 908400 -125.6532 -125.6532 0.0097873178 0.024210742 -0.051184024 0.056335236 -125.6532 0 908500 -125.6532 -125.6532 0.0099959493 0.009671815 0.020834509 -0.00051847585 -125.6532 0 908600 -125.6532 -125.6532 -0.0019583394 -0.0028033517 2.4850659e-05 -0.0030965172 -125.6532 0 908700 -125.6532 -125.6532 -9.8519722e-06 -2.1776196e-05 1.5752597e-06 -9.3549799e-06 -125.6532 0 908800 -125.6532 -125.6532 1.9851174e-10 -1.4127214e-09 3.6553599e-09 -1.6471033e-09 -125.6532 0 908900 -125.6532 -125.6532 -1.6100817e-09 6.791975e-10 -1.5890549e-09 -3.9203878e-09 -125.6532 0 908925 -125.6532 -125.6532 -7.8981891e-10 -7.2330917e-10 -1.7856171e-10 -1.4675859e-09 -125.6532 0 Loop time of 2.64715 on 1 procs for 1009 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 = -125.652609192 -125.653204212 -125.653204212 Force two-norm initial, final = 0.338339 4.45569e-12 Force max component initial, final = 0.30557 3.62051e-12 Final line search alpha, max atom move = 1 3.62051e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1709 | 2.1709 | 2.1709 | 0.0 | 82.01 Neigh | 0.098786 | 0.098786 | 0.098786 | 0.0 | 3.73 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 4.25 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.2635 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48836 ave 48836 max 48836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48836 Ave neighs/atom = 421 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 : 908925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908925 -125.68473 -125.68473 -66.051572 41.627265 -59.59723 -180.18475 -125.68473 0 909000 -125.68593 -125.68593 -6.4070668 -13.825144 -4.0057377 -1.3903191 -125.68593 0 909100 -125.68595 -125.68595 0.10184161 0.65966435 -0.08145302 -0.2726865 -125.68595 0 909200 -125.68595 -125.68595 -0.21013534 -0.61343469 0.029769711 -0.046741033 -125.68595 0 909300 -125.68595 -125.68595 -0.15736373 -0.10173626 -0.20222368 -0.16813124 -125.68595 0 909400 -125.68595 -125.68595 -0.0074043967 -0.0048662298 -0.0063719628 -0.010974997 -125.68595 0 909500 -125.68595 -125.68595 -3.1280747e-07 -6.0280365e-05 -1.4085659e-05 7.3427601e-05 -125.68595 0 909600 -125.68595 -125.68595 6.7131568e-09 -1.8431047e-06 1.534582e-06 3.2866214e-07 -125.68595 0 909700 -125.68595 -125.68595 1.6690336e-08 1.9778095e-08 1.6737854e-08 1.3555058e-08 -125.68595 0 909800 -125.68595 -125.68595 -1.594302e-09 -1.9467174e-09 -2.1449452e-09 -6.9124346e-10 -125.68595 0 909829 -125.68595 -125.68595 1.8213292e-10 6.150823e-10 2.4359354e-10 -3.1227709e-10 -125.68595 0 Loop time of 2.55872 on 1 procs for 904 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 = -125.684725428 -125.685953451 -125.685953451 Force two-norm initial, final = 0.489647 2.30033e-12 Force max component initial, final = 0.444447 1.5168e-12 Final line search alpha, max atom move = 1 1.5168e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0714 | 2.0714 | 2.0714 | 0.0 | 80.96 Neigh | 0.13206 | 0.13206 | 0.13206 | 0.0 | 5.16 Comm | 0.08191 | 0.08191 | 0.08191 | 0.0 | 3.20 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.04 Other | | 0.2721 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 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 : 909829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909829 -125.7251 -125.7251 -80.514618 56.974689 -77.693842 -220.8247 -125.7251 0 909900 -125.72693 -125.72693 -3.2258654 -6.9686358 1.5026564 -4.2116169 -125.72693 0 910000 -125.72699 -125.72699 -0.75902374 -1.1033197 -0.82490113 -0.3488504 -125.72699 0 910100 -125.72699 -125.72699 -0.39247572 -0.45712355 -0.27727482 -0.44302879 -125.72699 0 910200 -125.72699 -125.72699 0.33406587 0.37540382 0.40045492 0.22633887 -125.72699 0 910300 -125.72699 -125.72699 0.13354416 0.12227942 -0.012776217 0.29112927 -125.72699 0 910400 -125.72699 -125.72699 0.098439952 0.10760605 0.098932744 0.088781062 -125.72699 0 910500 -125.72699 -125.72699 0.19021772 0.16189252 0.23631934 0.1724413 -125.72699 0 910600 -125.72699 -125.72699 -0.011524509 -0.023590569 -0.00088669384 -0.010096265 -125.72699 0 910700 -125.72699 -125.72699 -0.0006331152 -0.00038130958 -0.0011233074 -0.00039472866 -125.72699 0 910800 -125.72699 -125.72699 -5.4774253e-05 -5.1268919e-06 -3.2648233e-05 -0.00012654763 -125.72699 0 910900 -125.72699 -125.72699 -1.219292e-07 -1.541612e-06 7.4451469e-07 4.3130966e-07 -125.72699 0 910996 -125.72699 -125.72699 -7.1984807e-09 -7.4289207e-09 -6.2016871e-09 -7.9648342e-09 -125.72699 0 Loop time of 3.48024 on 1 procs for 1167 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.72509537 -125.726991373 -125.726991373 Force two-norm initial, final = 0.607032 3.42399e-11 Force max component initial, final = 0.544588 1.96433e-11 Final line search alpha, max atom move = 1 1.96433e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6221 | 2.6221 | 2.6221 | 0.0 | 75.34 Neigh | 0.26223 | 0.26223 | 0.26223 | 0.0 | 7.53 Comm | 0.13176 | 0.13176 | 0.13176 | 0.0 | 3.79 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.04 Other | | 0.4626 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48836 ave 48836 max 48836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48836 Ave neighs/atom = 421 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910996 -125.77078 -125.77078 -91.429389 70.319659 -95.488042 -249.11978 -125.77078 0 911000 -125.77146 -125.77146 -89.408636 37.727557 76.057898 -382.01136 -125.77146 0 911100 -125.77317 -125.77317 0.022498153 -6.5629064 5.2502681 1.3801327 -125.77317 0 911200 -125.77318 -125.77318 -1.7565095 -0.46589204 -0.75029256 -4.053344 -125.77318 0 911300 -125.77318 -125.77318 -0.3732011 -0.58495761 -0.36330152 -0.17134419 -125.77318 0 911400 -125.77318 -125.77318 -0.0006188862 -0.00019437139 -0.0010535862 -0.00060870096 -125.77318 0 911500 -125.77318 -125.77318 -0.0019296957 -0.0046447903 -2.5109002e-05 -0.0011191878 -125.77318 0 911600 -125.77318 -125.77318 -6.2928184e-05 -8.9878632e-05 -4.504286e-05 -5.3863061e-05 -125.77318 0 911700 -125.77318 -125.77318 -3.8957052e-08 1.969163e-07 1.0889594e-06 -1.4027468e-06 -125.77318 0 911800 -125.77318 -125.77318 -5.5451217e-09 1.0648923e-09 -1.4221243e-09 -1.6278133e-08 -125.77318 0 911821 -125.77318 -125.77318 1.4021889e-09 2.5890972e-09 -2.6959568e-09 4.3134263e-09 -125.77318 0 Loop time of 2.47147 on 1 procs for 825 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 = -125.770776575 -125.773182414 -125.773182414 Force two-norm initial, final = 0.69435 2.40832e-11 Force max component initial, final = 0.61423 1.06357e-11 Final line search alpha, max atom move = 1 1.06357e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9304 | 1.9304 | 1.9304 | 0.0 | 78.11 Neigh | 0.16725 | 0.16725 | 0.16725 | 0.0 | 6.77 Comm | 0.088672 | 0.088672 | 0.088672 | 0.0 | 3.59 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.04 Other | | 0.2841 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 113 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 : 911821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911821 -125.8168 -125.8168 -89.732593 87.364722 -110.74479 -245.81772 -125.8168 0 911900 -125.81913 -125.81913 1.866568 4.8072316 0.25655014 0.5359222 -125.81913 0 912000 -125.81919 -125.81919 -0.28152951 -0.088432453 -0.31634363 -0.43981243 -125.81919 0 912100 -125.81919 -125.81919 0.29106379 -0.0060226296 0.20213819 0.67707579 -125.81919 0 912200 -125.81919 -125.81919 -0.3159122 -0.088888319 -0.34676313 -0.51208515 -125.81919 0 912300 -125.81919 -125.81919 -0.011602279 -0.07584182 -0.05210338 0.093138362 -125.81919 0 912400 -125.81919 -125.81919 -0.0052786082 -0.013009414 9.8086218e-05 -0.0029244967 -125.81919 0 912500 -125.81919 -125.81919 -0.0034657661 -0.0034509621 -0.0012569453 -0.0056893909 -125.81919 0 912600 -125.81919 -125.81919 -5.5653719e-06 -0.00010182227 1.9886138e-05 6.5240012e-05 -125.81919 0 912700 -125.81919 -125.81919 -2.9435197e-05 -3.6439473e-05 -3.1053583e-05 -2.0812536e-05 -125.81919 0 912800 -125.81919 -125.81919 7.6920126e-08 -1.0887601e-07 2.4172643e-07 9.7909962e-08 -125.81919 0 912883 -125.81919 -125.81919 9.5780135e-10 1.4410237e-09 1.7314751e-09 -2.9909473e-10 -125.81919 0 Loop time of 3.0982 on 1 procs for 1062 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 = -125.816799177 -125.819186397 -125.819186397 Force two-norm initial, final = 0.712161 6.74122e-12 Force max component initial, final = 0.605935 4.26754e-12 Final line search alpha, max atom move = 1 4.26754e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5535 | 2.5535 | 2.5535 | 0.0 | 82.42 Neigh | 0.20764 | 0.20764 | 0.20764 | 0.0 | 6.70 Comm | 0.099538 | 0.099538 | 0.099538 | 0.0 | 3.21 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.04 Other | | 0.2361 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912883 -125.85495 -125.85495 -71.771764 103.60442 -121.7817 -197.13801 -125.85495 0 912900 -125.8562 -125.8562 13.693649 50.835133 -30.986722 21.232537 -125.8562 0 913000 -125.85653 -125.85653 2.9433544 2.1205538 4.4291788 2.2803305 -125.85653 0 913100 -125.85656 -125.85656 0.14839249 0.76700621 0.34279463 -0.66462337 -125.85656 0 913200 -125.85656 -125.85656 0.073863832 0.26544688 0.1756164 -0.21947178 -125.85656 0 913300 -125.85656 -125.85656 0.11699242 0.3985646 -0.020053727 -0.027533607 -125.85656 0 913400 -125.85656 -125.85656 0.005196075 0.012391908 -0.029313025 0.032509342 -125.85656 0 913500 -125.85656 -125.85656 0.00018927156 -9.4701956e-05 0.0014839912 -0.00082147459 -125.85656 0 913600 -125.85656 -125.85656 2.3993597e-05 2.5354997e-05 2.380091e-05 2.2824885e-05 -125.85656 0 913700 -125.85656 -125.85656 -1.1268269e-07 -8.7396348e-08 -1.2564164e-07 -1.2501007e-07 -125.85656 0 913728 -125.85656 -125.85656 4.7496624e-10 9.0242894e-10 1.1071773e-09 -5.8470756e-10 -125.85656 0 Loop time of 2.63152 on 1 procs for 845 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.85495051 -125.85656037 -125.85656037 Force two-norm initial, final = 0.635732 7.3767e-12 Force max component initial, final = 0.485823 2.72847e-12 Final line search alpha, max atom move = 1 2.72847e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 73.35 Neigh | 0.30146 | 0.30146 | 0.30146 | 0.0 | 11.46 Comm | 0.14532 | 0.14532 | 0.14532 | 0.0 | 5.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.04 Other | | 0.2533 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48910 ave 48910 max 48910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48910 Ave neighs/atom = 421.638 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913728 -125.87396 -125.87396 -34.020761 119.21318 -124.74867 -96.526792 -125.87396 0 913800 -125.87439 -125.87439 0.025029898 1.3087752 -2.3088062 1.0751207 -125.87439 0 913900 -125.8744 -125.8744 0.44698171 1.1877536 0.41120273 -0.2580112 -125.8744 0 914000 -125.8744 -125.8744 0.024906637 0.057301258 -0.11318047 0.13059912 -125.8744 0 914100 -125.8744 -125.8744 -0.24329651 -0.37564808 -0.11066096 -0.24358049 -125.8744 0 914200 -125.8744 -125.8744 -0.0030437392 -0.0017095218 -0.0017486422 -0.0056730536 -125.8744 0 914300 -125.8744 -125.8744 0.00049627893 0.00024155598 0.00010940978 0.001137871 -125.8744 0 914400 -125.8744 -125.8744 -6.7412784e-05 -5.7510527e-05 -3.5801755e-05 -0.00010892607 -125.8744 0 914500 -125.8744 -125.8744 -1.789804e-08 5.7886655e-07 -4.7660823e-07 -1.5595244e-07 -125.8744 0 914600 -125.8744 -125.8744 -6.9082682e-09 -2.8706566e-09 -1.0442972e-08 -7.4111756e-09 -125.8744 0 914673 -125.8744 -125.8744 9.8784004e-10 2.7206224e-10 1.325537e-09 1.3659209e-09 -125.8744 0 Loop time of 2.70118 on 1 procs for 945 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.873955304 -125.874395667 -125.874395667 Force two-norm initial, final = 0.490355 6.68721e-12 Force max component initial, final = 0.30737 3.36563e-12 Final line search alpha, max atom move = 1 3.36563e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1503 | 2.1503 | 2.1503 | 0.0 | 79.61 Neigh | 0.1323 | 0.1323 | 0.1323 | 0.0 | 4.90 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 4.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.04 Other | | 0.2884 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 914673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914673 -125.86214 -125.86214 25.47689 128.97199 -116.78831 64.246991 -125.86214 0 914700 -125.86234 -125.86234 4.3595723 -0.37242977 5.7853783 7.6657684 -125.86234 0 914800 -125.86236 -125.86236 -0.98464794 -1.4568603 -0.22645359 -1.2706299 -125.86236 0 914900 -125.86236 -125.86236 -0.013856013 -0.39481567 -0.30313654 0.65638417 -125.86236 0 915000 -125.86236 -125.86236 0.52221694 0.83415319 0.40988834 0.32260929 -125.86236 0 915100 -125.86236 -125.86236 0.026602065 0.039919853 0.075056059 -0.035169716 -125.86236 0 915200 -125.86236 -125.86236 0.0093646006 0.057821717 -0.0010199915 -0.028707924 -125.86236 0 915300 -125.86236 -125.86236 0.0028932042 0.0030214835 -0.011212367 0.016870496 -125.86236 0 915400 -125.86236 -125.86236 6.4856705e-05 0.00044385231 -0.00012127718 -0.00012800501 -125.86236 0 915421 -125.86236 -125.86236 4.9897451e-05 -0.00010329848 -0.00019570476 0.00044869559 -125.86236 0 Loop time of 2.15422 on 1 procs for 748 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.862138249 -125.862360166 -125.862360166 Force two-norm initial, final = 0.458473 1.46517e-06 Force max component initial, final = 0.317749 1.10544e-06 Final line search alpha, max atom move = 1 1.10544e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.748 | 1.748 | 1.748 | 0.0 | 81.14 Neigh | 0.055919 | 0.055919 | 0.055919 | 0.0 | 2.60 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 5.24 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.2364 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 915421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915421 -125.81339 -125.81339 97.636018 125.95922 -98.5416 265.49043 -125.81339 0 915500 -125.81593 -125.81593 6.9178015 4.1474065 24.824947 -8.2189488 -125.81593 0 915600 -125.81597 -125.81597 -2.10056 -1.9576909 -4.6209849 0.27699584 -125.81597 0 915700 -125.81597 -125.81597 0.48803773 1.0215357 -0.055203288 0.49778074 -125.81597 0 915800 -125.81597 -125.81597 0.036957496 0.031760658 0.8771407 -0.79802887 -125.81597 0 915900 -125.81597 -125.81597 -0.0056772786 -0.039760969 0.038651974 -0.015922841 -125.81597 0 916000 -125.81597 -125.81597 -0.00041447802 0.030277313 0.0067027497 -0.038223496 -125.81597 0 916100 -125.81597 -125.81597 0.0084346771 0.0051505186 0.011683595 0.0084699178 -125.81597 0 916200 -125.81597 -125.81597 -0.0011230512 -0.0018205702 -0.00021933057 -0.0013292529 -125.81597 0 916300 -125.81597 -125.81597 -4.5389381e-06 7.7651912e-07 8.2946999e-06 -2.2688033e-05 -125.81597 0 916400 -125.81597 -125.81597 -1.0294428e-07 -4.7087788e-07 -4.9995742e-07 6.6200248e-07 -125.81597 0 916478 -125.81597 -125.81597 -8.3573644e-08 -4.044934e-08 -1.2493427e-07 -8.5337318e-08 -125.81597 0 Loop time of 3.04543 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.813387683 -125.815967822 -125.815967822 Force two-norm initial, final = 0.77899 3.86315e-10 Force max component initial, final = 0.65413 3.07952e-10 Final line search alpha, max atom move = 1 3.07952e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.485 | 2.485 | 2.485 | 0.0 | 81.60 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 4.45 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 3.35 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.04 Other | | 0.3214 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 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 : 916478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916478 -125.73262 -125.73262 166.34782 110.17534 -72.869758 461.73789 -125.73262 0 916500 -125.73901 -125.73901 38.812748 -13.405083 60.679281 69.164045 -125.73901 0 916600 -125.73981 -125.73981 0.70815493 -17.349606 13.2032 6.2708702 -125.73981 0 916700 -125.73983 -125.73983 -0.45630387 -0.70849312 -0.57969332 -0.080725188 -125.73983 0 916800 -125.73984 -125.73984 -0.14205032 -0.15655686 -0.25637261 -0.013221494 -125.73984 0 916900 -125.73984 -125.73984 0.40928653 0.39083257 0.75797916 0.079047855 -125.73984 0 917000 -125.73984 -125.73984 0.025959503 0.098504446 -0.014909549 -0.0057163884 -125.73984 0 917100 -125.73984 -125.73984 0.019720046 0.014660567 0.028880532 0.015619039 -125.73984 0 917200 -125.73984 -125.73984 0.0037960188 -0.011489883 0.027200779 -0.0043228396 -125.73984 0 917300 -125.73984 -125.73984 -0.004154989 -0.0047140546 -0.0047817387 -0.0029691738 -125.73984 0 917400 -125.73984 -125.73984 -0.00015472985 -0.00040904571 0.00014550921 -0.00020065303 -125.73984 0 917500 -125.73984 -125.73984 -4.9840994e-08 3.4313022e-07 -2.3435907e-07 -2.5829414e-07 -125.73984 0 917600 -125.73984 -125.73984 4.2367884e-08 -4.492688e-07 5.645151e-07 1.1857349e-08 -125.73984 0 917700 -125.73984 -125.73984 -6.1768208e-09 -1.1857078e-08 1.2195878e-09 -7.8929723e-09 -125.73984 0 917756 -125.73984 -125.73984 7.6449827e-11 5.633612e-10 -5.0505344e-10 1.7104172e-10 -125.73984 0 Loop time of 3.76616 on 1 procs for 1278 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.732615179 -125.739835899 -125.739835899 Force two-norm initial, final = 1.21303 2.50111e-12 Force max component initial, final = 1.13793 1.38891e-12 Final line search alpha, max atom move = 1 1.38891e-12 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9882 | 2.9882 | 2.9882 | 0.0 | 79.34 Neigh | 0.22431 | 0.22431 | 0.22431 | 0.0 | 5.96 Comm | 0.20728 | 0.20728 | 0.20728 | 0.0 | 5.50 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.04 Other | | 0.3446 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48839 ave 48839 max 48839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48839 Ave neighs/atom = 421.026 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917756 -125.63317 -125.63317 214.16355 81.842866 -47.960104 608.6079 -125.63317 0 917800 -125.6443 -125.6443 -34.82329 8.6391171 -81.978288 -31.130699 -125.6443 0 917900 -125.64486 -125.64486 -1.87217 -1.0886946 -3.8115944 -0.71622095 -125.64486 0 918000 -125.64492 -125.64492 0.69797309 0.23492337 0.55850365 1.3004923 -125.64492 0 918100 -125.64492 -125.64492 0.43138074 0.89452331 -0.1266472 0.52626611 -125.64492 0 918200 -125.64492 -125.64492 -0.34470699 -0.38308031 -0.46924614 -0.18179451 -125.64492 0 918300 -125.64492 -125.64492 0.1935184 0.1634639 0.21810584 0.19898545 -125.64492 0 918400 -125.64492 -125.64492 0.021553546 0.020394318 0.036749942 0.0075163785 -125.64492 0 918500 -125.64493 -125.64493 0.0014450006 0.00061812445 0.0038514668 -0.0001345894 -125.64493 0 918600 -125.64493 -125.64493 2.6458188e-07 -1.064144e-06 -3.6938826e-07 2.2272779e-06 -125.64493 0 918700 -125.64493 -125.64493 1.3343895e-07 2.0698393e-07 6.9847353e-08 1.2348556e-07 -125.64493 0 918800 -125.64493 -125.64493 2.4273341e-09 -3.6412244e-09 2.641579e-09 8.2816477e-09 -125.64493 0 918835 -125.64493 -125.64493 7.7118487e-11 -1.6379317e-10 -3.1329242e-10 7.0844105e-10 -125.64493 0 Loop time of 3.34932 on 1 procs for 1079 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.633172627 -125.644925002 -125.644925002 Force two-norm initial, final = 1.55723 4.31527e-12 Force max component initial, final = 1.50048 1.74642e-12 Final line search alpha, max atom move = 1 1.74642e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.461 | 2.461 | 2.461 | 0.0 | 73.48 Neigh | 0.42968 | 0.42968 | 0.42968 | 0.0 | 12.83 Comm | 0.11509 | 0.11509 | 0.11509 | 0.0 | 3.44 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.013498 | 0.013498 | 0.013498 | 0.0 | 0.40 Other | | 0.3297 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48831 ave 48831 max 48831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48831 Ave neighs/atom = 420.957 Neighbor list builds = 185 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918835 -125.52889 -125.52889 234.19004 50.190559 -28.071073 680.45062 -125.52889 0 918900 -125.54256 -125.54256 9.5030189 52.761133 -8.2820968 -15.969979 -125.54256 0 919000 -125.543 -125.543 3.093924 -4.310188 1.9532739 11.638686 -125.543 0 919100 -125.54301 -125.54301 0.87945099 0.72594067 1.0457424 0.86666992 -125.54301 0 919200 -125.54301 -125.54301 0.09031471 0.71615714 0.060368493 -0.5055815 -125.54301 0 919300 -125.54301 -125.54301 -0.024099177 -0.020983541 -0.074631965 0.023317974 -125.54301 0 919400 -125.54301 -125.54301 -0.011431446 -0.0636769 -0.015326153 0.044708715 -125.54301 0 919500 -125.54301 -125.54301 -0.02786494 -0.14254194 -0.057233139 0.11618026 -125.54301 0 919600 -125.54301 -125.54301 -0.013838958 0.038016197 0.028123548 -0.10765662 -125.54301 0 919700 -125.54301 -125.54301 -0.0044428062 -0.023526365 -0.0024165235 0.01261447 -125.54301 0 919800 -125.54301 -125.54301 -0.00051098327 -0.0041924107 0.0037172796 -0.0010578187 -125.54301 0 919900 -125.54301 -125.54301 -0.0015101722 -0.0013676316 -0.001364072 -0.001798813 -125.54301 0 920000 -125.54301 -125.54301 -5.9440763e-05 4.9513817e-05 4.6529716e-05 -0.00027436582 -125.54301 0 920100 -125.54301 -125.54301 -4.107177e-07 2.8906846e-07 -2.3069556e-06 7.8573405e-07 -125.54301 0 920200 -125.54301 -125.54301 -2.4069368e-08 9.1460164e-10 -3.8142341e-08 -3.4980364e-08 -125.54301 0 920300 -125.54301 -125.54301 3.6881334e-09 1.4564229e-08 5.7456627e-09 -9.2454917e-09 -125.54301 0 920326 -125.54301 -125.54301 5.0196865e-10 -1.3586124e-09 3.0424e-10 2.5602784e-09 -125.54301 0 Loop time of 4.38593 on 1 procs for 1491 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.528893605 -125.543007697 -125.543007697 Force two-norm initial, final = 1.72696 9.68193e-12 Force max component initial, final = 1.67849 6.31492e-12 Final line search alpha, max atom move = 1 6.31492e-12 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4931 | 3.4931 | 3.4931 | 0.0 | 79.64 Neigh | 0.27204 | 0.27204 | 0.27204 | 0.0 | 6.20 Comm | 0.19223 | 0.19223 | 0.19223 | 0.0 | 4.38 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.04 Other | | 0.4265 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920326 -125.42875 -125.42875 232.47109 19.956876 -14.035356 691.49176 -125.42875 0 920400 -125.44274 -125.44274 3.1089015 3.7388378 4.4153248 1.1725418 -125.44274 0 920500 -125.44294 -125.44294 1.9063338 -0.3741206 4.3261603 1.7669616 -125.44294 0 920600 -125.44295 -125.44295 1.1712959 0.018053191 0.62326927 2.8725651 -125.44295 0 920700 -125.44295 -125.44295 0.04112496 0.18929212 -0.018026533 -0.04789071 -125.44295 0 920800 -125.44295 -125.44295 -0.0015787393 -0.0042054411 0.0010874761 -0.0016182528 -125.44295 0 920900 -125.44295 -125.44295 -0.0011557374 0.0017958725 -0.0013043881 -0.0039586966 -125.44295 0 921000 -125.44295 -125.44295 -0.0012186861 -0.0055225159 0.0030157561 -0.0011492984 -125.44295 0 921100 -125.44295 -125.44295 -0.0001492395 0.00031755265 -0.00056667433 -0.00019859681 -125.44295 0 921200 -125.44295 -125.44295 1.9363263e-09 1.0043075e-08 -4.7923425e-09 5.5824638e-10 -125.44295 0 921221 -125.44295 -125.44295 -1.0373124e-08 1.0889324e-09 -6.0843051e-08 2.8634747e-08 -125.44295 0 Loop time of 2.63451 on 1 procs for 895 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.428747157 -125.442950465 -125.442950465 Force two-norm initial, final = 1.7497 1.67422e-10 Force max component initial, final = 1.70673 1.50257e-10 Final line search alpha, max atom move = 1 1.50257e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9624 | 1.9624 | 1.9624 | 0.0 | 74.49 Neigh | 0.26106 | 0.26106 | 0.26106 | 0.0 | 9.91 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 4.11 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.04 Other | | 0.3016 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921221 -125.33753 -125.33753 217.73152 0.19874881 -5.253568 658.24937 -125.33753 0 921300 -125.35007 -125.35007 -4.7772465 -22.33531 14.86417 -6.8605993 -125.35007 0 921400 -125.35021 -125.35021 2.9405977 9.7287156 1.1149144 -2.021837 -125.35021 0 921500 -125.35022 -125.35022 -0.2887656 0.24067567 -0.16892537 -0.93804709 -125.35022 0 921600 -125.35022 -125.35022 0.15785591 0.1624944 0.44077693 -0.12970361 -125.35022 0 921700 -125.35022 -125.35022 0.12584796 -0.019310126 0.22415277 0.17270124 -125.35022 0 921800 -125.35022 -125.35022 0.16370392 0.36086199 -0.052711907 0.18296169 -125.35022 0 921900 -125.35022 -125.35022 0.031474168 0.050610821 0.033033548 0.010778134 -125.35022 0 922000 -125.35022 -125.35022 0.0055723389 0.010826815 -0.0090093496 0.014899551 -125.35022 0 922100 -125.35022 -125.35022 3.444836e-06 -1.1018127e-05 -9.3456415e-06 3.0698277e-05 -125.35022 0 922200 -125.35022 -125.35022 4.2631415e-07 -3.1288323e-06 3.1092966e-06 1.2984781e-06 -125.35022 0 922291 -125.35022 -125.35022 8.4557953e-09 2.3834827e-08 1.4342947e-08 -1.2810388e-08 -125.35022 0 Loop time of 3.1531 on 1 procs for 1070 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.337526597 -125.350222976 -125.350222976 Force two-norm initial, final = 1.66444 9.02315e-11 Force max component initial, final = 1.62569 5.89066e-11 Final line search alpha, max atom move = 1 5.89066e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6176 | 2.6176 | 2.6176 | 0.0 | 83.02 Neigh | 0.24323 | 0.24323 | 0.24323 | 0.0 | 7.71 Comm | 0.061204 | 0.061204 | 0.061204 | 0.0 | 1.94 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.04 Other | | 0.2297 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 123 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 : 922291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922291 -125.25686 -125.25686 195.78418 -13.648431 -0.80638132 601.80736 -125.25686 0 922300 -125.26426 -125.26426 200.74527 339.13949 252.89706 10.199252 -125.26426 0 922400 -125.26723 -125.26723 18.146683 24.637295 21.332942 8.4698122 -125.26723 0 922500 -125.2674 -125.2674 0.11785041 2.5732354 1.1962745 -3.4159587 -125.2674 0 922600 -125.2674 -125.2674 0.39823615 -0.4100151 0.61457564 0.99014791 -125.2674 0 922700 -125.2674 -125.2674 0.0021245448 -0.0050824462 0.0048563863 0.0065996942 -125.2674 0 922800 -125.2674 -125.2674 -0.0012229982 -0.0030052691 0.0090778633 -0.0097415887 -125.2674 0 922900 -125.2674 -125.2674 -0.0024541093 -0.001410315 -0.0043025235 -0.0016494895 -125.2674 0 923000 -125.2674 -125.2674 -1.4232026e-07 -8.5419845e-07 2.8777066e-06 -2.450469e-06 -125.2674 0 923100 -125.2674 -125.2674 -6.0390159e-09 -6.3327441e-09 -1.3442774e-08 1.6584706e-09 -125.2674 0 923200 -125.2674 -125.2674 -3.1924888e-09 1.5958649e-09 -4.5182899e-09 -6.6550414e-09 -125.2674 0 923218 -125.2674 -125.2674 1.6122654e-09 2.6937896e-09 1.2562757e-09 8.8673092e-10 -125.2674 0 Loop time of 2.79534 on 1 procs for 927 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 = -125.25685753 -125.267400181 -125.267400181 Force two-norm initial, final = 1.52173 7.96011e-12 Force max component initial, final = 1.48718 6.66122e-12 Final line search alpha, max atom move = 1 6.66122e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0914 | 2.0914 | 2.0914 | 0.0 | 74.82 Neigh | 0.28485 | 0.28485 | 0.28485 | 0.0 | 10.19 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 4.20 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.04 Other | | 0.3004 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923218 -125.25787 -125.25787 21.111029 6.379756 -7.0117632 63.965094 -125.25787 0 923300 -125.258 -125.258 -0.1194363 -0.29603215 -0.16112774 0.098850975 -125.258 0 923400 -125.258 -125.258 0.012501005 0.12113151 -0.13246371 0.048835215 -125.258 0 923500 -125.258 -125.258 -0.00055024481 0.00089299028 0.0019555354 -0.0044992601 -125.258 0 923600 -125.258 -125.258 -0.00040923945 -0.00045350242 -0.00075289844 -2.1317495e-05 -125.258 0 923700 -125.258 -125.258 4.1377203e-06 5.3288565e-06 8.3606934e-06 -1.2763889e-06 -125.258 0 923800 -125.258 -125.258 4.5199612e-08 6.1961644e-08 1.3236314e-08 6.0400878e-08 -125.258 0 923876 -125.258 -125.258 -1.2646773e-09 -2.1445439e-10 -2.8121697e-09 -7.6740765e-10 -125.258 0 Loop time of 1.87506 on 1 procs for 658 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.257870277 -125.258003618 -125.258003618 Force two-norm initial, final = 0.163346 7.60353e-12 Force max component initial, final = 0.158159 6.95386e-12 Final line search alpha, max atom move = 1 6.95386e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.585 | 1.585 | 1.585 | 0.0 | 84.53 Neigh | 0.062812 | 0.062812 | 0.062812 | 0.0 | 3.35 Comm | 0.067044 | 0.067044 | 0.067044 | 0.0 | 3.58 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.1593 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 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 : 923876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923876 -125.17802 -125.17802 171.6527 -19.338469 0.31375319 533.98281 -125.17802 0 923900 -125.18535 -125.18535 12.747068 9.4878746 11.457935 17.295393 -125.18535 0 924000 -125.18626 -125.18626 -8.2763233 -6.494194 -1.2336239 -17.101152 -125.18626 0 924100 -125.18628 -125.18628 -0.66950992 -0.0027247943 -1.1264043 -0.87940065 -125.18628 0 924200 -125.18628 -125.18628 -0.72538289 0.20395123 -1.2840859 -1.096014 -125.18628 0 924300 -125.18628 -125.18628 0.010462328 -0.018785801 -0.046671826 0.096844611 -125.18628 0 924400 -125.18628 -125.18628 0.084036326 0.23325418 -0.040628481 0.059483279 -125.18628 0 924500 -125.18628 -125.18628 -0.089138399 -0.11204757 -0.10470094 -0.050666686 -125.18628 0 924600 -125.18628 -125.18628 0.051659852 -0.038061024 0.11728636 0.075754215 -125.18628 0 924700 -125.18628 -125.18628 -7.3476206e-05 -0.0036135565 0.0025467874 0.00084634044 -125.18628 0 924800 -125.18628 -125.18628 -4.3055283e-05 -6.5456368e-05 -0.00010968546 4.5975979e-05 -125.18628 0 924900 -125.18628 -125.18628 -3.7693068e-07 -4.3872421e-07 -7.6794888e-08 -6.1527295e-07 -125.18628 0 925000 -125.18628 -125.18628 -1.346165e-08 -1.0085185e-07 7.0523436e-08 -1.0056542e-08 -125.18628 0 925100 -125.18628 -125.18628 -1.2123658e-09 1.0804494e-11 -2.4596157e-09 -1.1882861e-09 -125.18628 0 925166 -125.18628 -125.18628 -3.0839036e-09 -1.6647195e-09 -3.9473558e-09 -3.6396354e-09 -125.18628 0 Loop time of 3.73101 on 1 procs for 1290 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.17801579 -125.186278617 -125.186278617 Force two-norm initial, final = 1.35047 1.40654e-11 Force max component initial, final = 1.32041 9.76533e-12 Final line search alpha, max atom move = 1 9.76533e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9323 | 2.9323 | 2.9323 | 0.0 | 78.59 Neigh | 0.20609 | 0.20609 | 0.20609 | 0.0 | 5.52 Comm | 0.19128 | 0.19128 | 0.19128 | 0.0 | 5.13 Output | 0.012166 | 0.012166 | 0.012166 | 0.0 | 0.33 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.04 Other | | 0.3877 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 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 : 925166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925166 -125.11959 -125.11959 143.52657 -25.199094 0.84570085 454.93309 -125.11959 0 925200 -125.12524 -125.12524 -62.599741 -75.323212 -62.815952 -49.660059 -125.12524 0 925300 -125.12565 -125.12565 -0.72906587 -1.1013429 -0.23642762 -0.84942714 -125.12565 0 925400 -125.12566 -125.12566 0.11995412 0.93727504 -0.48322772 -0.094184962 -125.12566 0 925500 -125.12566 -125.12566 -0.48670818 0.39053379 -0.80040004 -1.0502583 -125.12566 0 925600 -125.12566 -125.12566 0.20225133 0.21472762 0.53047203 -0.13844566 -125.12566 0 925700 -125.12566 -125.12566 -0.21440472 -0.040617378 -0.18160963 -0.42098714 -125.12566 0 925800 -125.12566 -125.12566 0.03899451 0.14684308 -0.029164293 -0.00069525474 -125.12566 0 925900 -125.12566 -125.12566 0.03120053 0.026461861 -0.018954448 0.086094177 -125.12566 0 926000 -125.12566 -125.12566 0.0034889089 0.0056353184 0.0025798304 0.0022515779 -125.12566 0 926100 -125.12566 -125.12566 3.2235954e-05 0.00026286562 -0.00018453027 1.8372507e-05 -125.12566 0 926141 -125.12566 -125.12566 -2.3595603e-06 -3.3752617e-06 -2.3017639e-06 -1.4016553e-06 -125.12566 0 Loop time of 2.55544 on 1 procs for 975 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 = -125.119591706 -125.12566065 -125.12566065 Force two-norm initial, final = 1.15163 4.09838e-08 Force max component initial, final = 1.12552 8.35468e-09 Final line search alpha, max atom move = 1 8.35468e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9612 | 1.9612 | 1.9612 | 0.0 | 76.74 Neigh | 0.22294 | 0.22294 | 0.22294 | 0.0 | 8.72 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 4.42 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.2571 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926141 -125.07146 -125.07146 117.52861 -26.681804 1.9789599 377.28866 -125.07146 0 926200 -125.07551 -125.07551 -25.897285 -12.702175 -56.274709 -8.7149715 -125.07551 0 926300 -125.07568 -125.07568 1.0672121 0.43127972 0.38767411 2.3826824 -125.07568 0 926400 -125.07568 -125.07568 0.028262256 -0.040674593 -0.14926891 0.27473027 -125.07568 0 926500 -125.07568 -125.07568 0.013537745 -0.005910367 -0.026881938 0.07340554 -125.07568 0 926600 -125.07568 -125.07568 0.040647218 0.17716406 0.059613282 -0.11483569 -125.07568 0 926700 -125.07568 -125.07568 0.020437844 -0.00072248275 0.025790894 0.036245122 -125.07568 0 926765 -125.07568 -125.07568 -0.01912228 -0.02743355 -0.027135044 -0.0027982459 -125.07568 0 Loop time of 1.41884 on 1 procs for 624 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 = -125.071457986 -125.075681554 -125.075681554 Force two-norm initial, final = 0.955997 9.89071e-05 Force max component initial, final = 0.933843 6.79305e-05 Final line search alpha, max atom move = 1 6.79305e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 72.29 Neigh | 0.19349 | 0.19349 | 0.19349 | 0.0 | 13.64 Comm | 0.061882 | 0.061882 | 0.061882 | 0.0 | 4.36 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.137 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926765 -125.03307 -125.03307 93.573628 -23.817697 2.5207943 302.01779 -125.03307 0 926800 -125.03554 -125.03554 25.971759 50.857379 10.167102 16.890796 -125.03554 0 926900 -125.03581 -125.03581 0.41909894 0.47358337 0.56168292 0.22203053 -125.03581 0 927000 -125.03582 -125.03582 -0.57461873 -0.34259151 -1.1413479 -0.23991678 -125.03582 0 927100 -125.03582 -125.03582 -0.14655386 -0.086538346 -0.26050464 -0.092618587 -125.03582 0 927200 -125.03582 -125.03582 -0.013228978 -0.032131951 -0.023351275 0.015796293 -125.03582 0 927300 -125.03582 -125.03582 0.020312955 0.034003913 -0.0057840393 0.032718991 -125.03582 0 927400 -125.03582 -125.03582 -0.0018276777 -0.0050384012 0.00020232901 -0.00064696079 -125.03582 0 927500 -125.03582 -125.03582 0.00042225047 0.00039714943 0.00070835314 0.00016124883 -125.03582 0 927600 -125.03582 -125.03582 -2.3527837e-07 -3.3229228e-07 -3.3888468e-08 -3.3965436e-07 -125.03582 0 927700 -125.03582 -125.03582 -1.3647128e-08 -5.6627053e-08 1.4186952e-08 1.4987162e-09 -125.03582 0 927800 -125.03582 -125.03582 1.6898422e-09 3.930297e-10 1.6636861e-09 3.0128109e-09 -125.03582 0 927812 -125.03582 -125.03582 3.6080114e-09 3.5633921e-09 5.3432037e-09 1.9174385e-09 -125.03582 0 Loop time of 2.2336 on 1 procs for 1047 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 = -125.033073106 -125.035815538 -125.035815538 Force two-norm initial, final = 0.765742 1.81081e-11 Force max component initial, final = 0.747821 1.32339e-11 Final line search alpha, max atom move = 1 1.32339e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7812 | 1.7812 | 1.7812 | 0.0 | 79.75 Neigh | 0.16439 | 0.16439 | 0.16439 | 0.0 | 7.36 Comm | 0.06155 | 0.06155 | 0.06155 | 0.0 | 2.76 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.05 Other | | 0.225 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 927812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927812 -125.00393 -125.00393 70.150093 -19.0047 0.26431293 229.19067 -125.00393 0 927900 -125.00551 -125.00551 -10.843334 -8.7526034 -11.369831 -12.407569 -125.00551 0 928000 -125.00553 -125.00553 -1.7875075 -2.5076772 -1.2538981 -1.6009472 -125.00553 0 928100 -125.00553 -125.00553 -0.15402459 -0.70370825 -0.27510561 0.51674008 -125.00553 0 928200 -125.00553 -125.00553 0.090125798 0.11263281 0.12795815 0.029786439 -125.00553 0 928300 -125.00553 -125.00553 0.00075686049 0.0018495174 -0.01507054 0.015491604 -125.00553 0 928400 -125.00553 -125.00553 0.0023998565 0.0032594713 0.0038123978 0.00012770046 -125.00553 0 928500 -125.00553 -125.00553 -7.2237659e-05 0.0017597345 -0.0014921071 -0.00048434039 -125.00553 0 928600 -125.00553 -125.00553 -4.2842222e-06 -7.1596257e-06 -4.7227537e-06 -9.7028719e-07 -125.00553 0 928700 -125.00553 -125.00553 -4.2429638e-09 5.668179e-08 -4.4634554e-08 -2.4776127e-08 -125.00553 0 928800 -125.00553 -125.00553 1.7888056e-10 -6.2197701e-09 8.1092222e-09 -1.3528104e-09 -125.00553 0 928900 -125.00553 -125.00553 2.5928835e-10 8.2147897e-10 9.5236968e-10 -9.9598362e-10 -125.00553 0 928918 -125.00553 -125.00553 -4.1190215e-09 -2.1359575e-09 -4.4010606e-09 -5.8200465e-09 -125.00553 0 Loop time of 2.41324 on 1 procs for 1106 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 = -125.003925755 -125.005530497 -125.005530497 Force two-norm initial, final = 0.581272 1.91229e-11 Force max component initial, final = 0.567672 1.44155e-11 Final line search alpha, max atom move = 1 1.44155e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8917 | 1.8917 | 1.8917 | 0.0 | 78.39 Neigh | 0.13115 | 0.13115 | 0.13115 | 0.0 | 5.43 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 4.29 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.05 Other | | 0.2852 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928918 -124.9836 -124.9836 47.50645 -15.65292 0.76001287 157.41226 -124.9836 0 929000 -124.98437 -124.98437 -0.24615771 1.4903886 -1.2130027 -1.0158591 -124.98437 0 929100 -124.98438 -124.98438 -0.012184987 -0.0027239257 -0.017483398 -0.016347637 -124.98438 0 929200 -124.98438 -124.98438 0.0037052782 0.068971997 -0.041780449 -0.016075713 -124.98438 0 929300 -124.98438 -124.98438 0.016418022 0.019028388 0.016343127 0.013882551 -124.98438 0 929400 -124.98438 -124.98438 3.202974e-05 -1.367569e-06 4.6514613e-05 5.0942177e-05 -124.98438 0 929500 -124.98438 -124.98438 -1.0543834e-07 8.5158824e-08 -3.2446644e-07 -7.70074e-08 -124.98438 0 929567 -124.98438 -124.98438 -3.4918493e-09 -1.0394895e-08 4.5097816e-09 -4.5904342e-09 -124.98438 0 Loop time of 1.76567 on 1 procs for 649 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 = -124.983603197 -124.984383028 -124.984383028 Force two-norm initial, final = 0.399989 3.03613e-11 Force max component initial, final = 0.389982 2.57576e-11 Final line search alpha, max atom move = 1 2.57576e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3985 | 1.3985 | 1.3985 | 0.0 | 79.21 Neigh | 0.14484 | 0.14484 | 0.14484 | 0.0 | 8.20 Comm | 0.072007 | 0.072007 | 0.072007 | 0.0 | 4.08 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.04 Other | | 0.1494 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 929567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929567 -124.97182 -124.97182 26.709195 -9.2058945 -0.76609658 90.099577 -124.97182 0 929600 -124.97206 -124.97206 -1.3373303 -0.84362131 -0.39083994 -2.7775297 -124.97206 0 929700 -124.97208 -124.97208 -0.39482654 -1.0154047 -0.28670553 0.11763059 -124.97208 0 929800 -124.97208 -124.97208 -0.045348649 -0.055188755 -0.0043684301 -0.076488762 -124.97208 0 929900 -124.97208 -124.97208 -0.00016575345 -0.00046553255 -0.00063280155 0.00060107374 -124.97208 0 930000 -124.97208 -124.97208 -4.2377056e-07 2.6198635e-06 -3.6148629e-06 -2.7631234e-07 -124.97208 0 930100 -124.97208 -124.97208 -2.1657568e-09 -2.2371661e-09 -2.2980312e-09 -1.9620731e-09 -124.97208 0 930121 -124.97208 -124.97208 6.0373924e-09 1.0024998e-08 -4.7388389e-09 1.2826018e-08 -124.97208 0 Loop time of 1.21143 on 1 procs for 554 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 = -124.971821637 -124.972084791 -124.972084791 Force two-norm initial, final = 0.229101 4.22936e-11 Force max component initial, final = 0.223255 3.17812e-11 Final line search alpha, max atom move = 1 3.17812e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93856 | 0.93856 | 0.93856 | 0.0 | 77.47 Neigh | 0.1349 | 0.1349 | 0.1349 | 0.0 | 11.14 Comm | 0.033571 | 0.033571 | 0.033571 | 0.0 | 2.77 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.1036 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 930121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930121 -124.96841 -124.96841 10.016751 1.1058896 0.37367065 28.570692 -124.96841 0 930200 -124.96844 -124.96844 -0.56465262 -0.035443446 -0.99968204 -0.65883238 -124.96844 0 930300 -124.96844 -124.96844 0.21298001 0.4543706 0.19931112 -0.014741702 -124.96844 0 930400 -124.96844 -124.96844 0.58406621 0.92724699 0.51127665 0.31367498 -124.96844 0 930500 -124.96844 -124.96844 -0.065037087 -0.16199783 0.12032921 -0.15344264 -124.96844 0 930600 -124.96844 -124.96844 0.00029730967 0.00039997819 0.00062124961 -0.0001292988 -124.96844 0 930700 -124.96844 -124.96844 0.00011665935 0.00018912258 0.00010130656 5.9548919e-05 -124.96844 0 930800 -124.96844 -124.96844 5.7301755e-06 -5.9151941e-06 2.8394815e-05 -5.2890944e-06 -124.96844 0 930859 -124.96844 -124.96844 -4.5006363e-08 3.4694811e-09 9.914616e-08 -2.3763473e-07 -124.96844 0 Loop time of 2.102 on 1 procs for 738 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.968414823 -124.968440001 -124.968440001 Force two-norm initial, final = 0.072198 1.93052e-09 Force max component initial, final = 0.0708013 5.88888e-10 Final line search alpha, max atom move = 1 5.88888e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7899 | 1.7899 | 1.7899 | 0.0 | 85.15 Neigh | 0.031809 | 0.031809 | 0.031809 | 0.0 | 1.51 Comm | 0.08722 | 0.08722 | 0.08722 | 0.0 | 4.15 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.04 Other | | 0.192 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 930859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930859 -124.97326 -124.97326 -10.534309 3.4831691 -0.0064419155 -35.079654 -124.97326 0 930900 -124.9733 -124.9733 0.13793395 -0.39036555 0.14767947 0.65648793 -124.9733 0 931000 -124.9733 -124.9733 0.039757483 -0.014461718 0.18785243 -0.054118258 -124.9733 0 931100 -124.9733 -124.9733 -0.0097572921 -0.26877186 0.15692632 0.082573666 -124.9733 0 931200 -124.9733 -124.9733 -0.10079806 -0.085462581 -0.18278749 -0.034144105 -124.9733 0 931300 -124.9733 -124.9733 -0.012609317 -0.011067346 -0.01034615 -0.016414455 -124.9733 0 931400 -124.9733 -124.9733 -0.0041099935 -0.006719228 -0.0026207788 -0.0029899736 -124.9733 0 931434 -124.9733 -124.9733 0.0077999643 0.010394964 0.0031681069 0.0098368222 -124.9733 0 Loop time of 1.56246 on 1 procs for 575 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 = -124.973262429 -124.973303817 -124.973303817 Force two-norm initial, final = 0.0891545 3.65022e-05 Force max component initial, final = 0.0869343 2.57597e-05 Final line search alpha, max atom move = 1 2.57597e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 82.74 Neigh | 0.020727 | 0.020727 | 0.020727 | 0.0 | 1.33 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 2.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.04 Other | | 0.2026 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 931434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931434 -124.98647 -124.98647 -28.654455 9.3906797 0.10677403 -95.460819 -124.98647 0 931500 -124.98676 -124.98676 1.3223752 5.0519368 4.9657083 -6.0505195 -124.98676 0 931600 -124.98678 -124.98678 0.20863518 -0.24565522 -0.053142344 0.92470311 -124.98678 0 931700 -124.98678 -124.98678 -0.076638827 -0.10974531 -0.092637692 -0.027533481 -124.98678 0 931800 -124.98678 -124.98678 0.018639463 0.039021117 0.026559213 -0.0096619422 -124.98678 0 931900 -124.98678 -124.98678 0.01757306 0.011622401 0.023437694 0.017659086 -124.98678 0 932000 -124.98678 -124.98678 0.0029115969 0.0091492051 -7.0726419e-05 -0.00034368804 -124.98678 0 932100 -124.98678 -124.98678 0.0019679271 -0.0043659725 0.008036908 0.0022328458 -124.98678 0 932188 -124.98678 -124.98678 0.00016587472 -0.00023447068 0.00013455807 0.00059753677 -124.98678 0 Loop time of 2.21111 on 1 procs for 754 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.98646978 -124.986779562 -124.986779562 Force two-norm initial, final = 0.242585 1.631e-06 Force max component initial, final = 0.236561 1.48075e-06 Final line search alpha, max atom move = 1 1.48075e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 78.22 Neigh | 0.16617 | 0.16617 | 0.16617 | 0.0 | 7.52 Comm | 0.087311 | 0.087311 | 0.087311 | 0.0 | 3.95 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.04 Other | | 0.2271 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 932188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932188 -125.00827 -125.00827 -49.896519 11.289869 -3.0934775 -157.88595 -125.00827 0 932200 -125.00896 -125.00896 -7.595441 -10.185219 -12.431227 -0.16987681 -125.00896 0 932300 -125.00911 -125.00911 -0.47002186 -5.078925 -6.4153841 10.084244 -125.00911 0 932400 -125.00912 -125.00912 0.028698745 -0.3768982 0.58143488 -0.11844044 -125.00912 0 932500 -125.00912 -125.00912 -0.03887483 -0.19820294 -0.057740346 0.13931879 -125.00912 0 932600 -125.00912 -125.00912 -0.048042799 0.066943616 -0.052974449 -0.15809756 -125.00912 0 932700 -125.00912 -125.00912 -0.034284902 -0.00054071605 -0.07916774 -0.02314625 -125.00912 0 932800 -125.00912 -125.00912 -0.0098977603 -0.02274436 0.0014697046 -0.0084186255 -125.00912 0 932900 -125.00912 -125.00912 0.0014377468 0.0099442856 -0.0085029742 0.0028719288 -125.00912 0 933000 -125.00912 -125.00912 -7.964648e-05 0.0016513566 -0.0018015929 -8.8703189e-05 -125.00912 0 933100 -125.00912 -125.00912 3.0779727e-07 -9.2715241e-06 5.1768723e-06 5.0180436e-06 -125.00912 0 933186 -125.00912 -125.00912 -2.8846843e-09 -4.650477e-08 5.005861e-08 -1.2207893e-08 -125.00912 0 Loop time of 2.85192 on 1 procs for 998 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.008273277 -125.009120369 -125.009120369 Force two-norm initial, final = 0.400173 2.47651e-10 Force max component initial, final = 0.391215 1.24016e-10 Final line search alpha, max atom move = 1 1.24016e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1743 | 2.1743 | 2.1743 | 0.0 | 76.24 Neigh | 0.211 | 0.211 | 0.211 | 0.0 | 7.40 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 4.45 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.04 Other | | 0.3385 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 933186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933186 -125.03901 -125.03901 -65.763984 18.190184 -0.53368457 -214.94845 -125.03901 0 933200 -125.04025 -125.04025 -43.102461 15.963347 -77.636479 -67.63425 -125.04025 0 933300 -125.04062 -125.04062 -9.6468168 -8.5818677 -15.854338 -4.5042449 -125.04062 0 933400 -125.04063 -125.04063 0.044891903 -0.22515489 0.058434013 0.30139659 -125.04063 0 933500 -125.04063 -125.04063 -0.057021296 0.02787505 -0.2234982 0.024559264 -125.04063 0 933600 -125.04063 -125.04063 -0.0063097265 -0.0086547421 -0.0041333885 -0.0061410488 -125.04063 0 933700 -125.04063 -125.04063 -0.0023760933 -0.0070310399 0.0035777988 -0.0036750387 -125.04063 0 933800 -125.04063 -125.04063 -1.0902861e-06 4.6555289e-06 7.743178e-06 -1.5669565e-05 -125.04063 0 933900 -125.04063 -125.04063 2.4488682e-08 5.7118083e-07 -8.2918013e-07 3.3146535e-07 -125.04063 0 934000 -125.04063 -125.04063 -1.2198243e-08 -1.6125362e-08 -1.1495548e-08 -8.9738197e-09 -125.04063 0 934039 -125.04063 -125.04063 -5.6912848e-09 8.8715621e-10 -1.9869684e-08 1.908673e-09 -125.04063 0 Loop time of 2.75471 on 1 procs for 853 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.039005922 -125.04062688 -125.04062688 Force two-norm initial, final = 0.545425 4.96632e-11 Force max component initial, final = 0.532507 4.92136e-11 Final line search alpha, max atom move = 1 4.92136e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1261 | 2.1261 | 2.1261 | 0.0 | 77.18 Neigh | 0.20574 | 0.20574 | 0.20574 | 0.0 | 7.47 Comm | 0.11422 | 0.11422 | 0.11422 | 0.0 | 4.15 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.3074 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934039 -125.07911 -125.07911 -85.422772 19.967982 -1.7520572 -274.48424 -125.07911 0 934100 -125.08171 -125.08171 -6.9759845 -16.104775 0.32873054 -5.1519085 -125.08171 0 934200 -125.0818 -125.0818 1.0705712 1.4233746 1.164511 0.62382808 -125.0818 0 934300 -125.0818 -125.0818 -0.063712916 -0.62111953 -0.077367077 0.50734786 -125.0818 0 934400 -125.0818 -125.0818 -0.13696282 -0.12622956 -0.10155343 -0.18310548 -125.0818 0 934500 -125.0818 -125.0818 -0.017812779 -0.12962616 0.073096585 0.0030912332 -125.0818 0 934600 -125.0818 -125.0818 -0.0071954097 0.053296343 -0.02332037 -0.051562202 -125.0818 0 934700 -125.0818 -125.0818 -0.017149632 -0.0089117109 -0.02472435 -0.017812837 -125.0818 0 934708 -125.0818 -125.0818 -0.0083035123 -0.018060555 0.0092783956 -0.016128377 -125.0818 0 Loop time of 2.04139 on 1 procs for 669 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.079106476 -125.081799093 -125.081799093 Force two-norm initial, final = 0.695754 6.83796e-05 Force max component initial, final = 0.67983 4.47157e-05 Final line search alpha, max atom move = 1 4.47157e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 70.57 Neigh | 0.26752 | 0.26752 | 0.26752 | 0.0 | 13.10 Comm | 0.05677 | 0.05677 | 0.05677 | 0.0 | 2.78 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.2756 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934708 -125.12911 -125.12911 -104.82665 20.566528 -1.4065615 -333.63992 -125.12911 0 934800 -125.13302 -125.13302 1.7220739 2.121459 1.0381039 2.0066587 -125.13302 0 934900 -125.13314 -125.13314 0.75198591 0.4442477 3.3926907 -1.5809807 -125.13314 0 935000 -125.13314 -125.13314 -0.53634572 -0.58328399 -0.12734421 -0.89840897 -125.13314 0 935100 -125.13314 -125.13314 0.06646694 0.25330319 -0.079745877 0.025843502 -125.13314 0 935200 -125.13314 -125.13314 0.0074391217 -0.032607956 0.0043928106 0.050532511 -125.13314 0 935300 -125.13314 -125.13314 2.3368587e-05 -0.00075905767 0.0014135605 -0.00058439708 -125.13314 0 935400 -125.13314 -125.13314 5.6451203e-07 -5.2797295e-06 0.00016492472 -0.00015795146 -125.13314 0 935500 -125.13314 -125.13314 -9.2966255e-10 -1.0511034e-08 -2.20151e-08 2.9737147e-08 -125.13314 0 935558 -125.13314 -125.13314 -6.2517736e-09 -1.251184e-08 -5.141947e-09 -1.101534e-09 -125.13314 0 Loop time of 2.13985 on 1 procs for 850 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 = -125.129111445 -125.133140544 -125.133140544 Force two-norm initial, final = 0.844943 3.41461e-11 Force max component initial, final = 0.826077 3.09654e-11 Final line search alpha, max atom move = 1 3.09654e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 77.88 Neigh | 0.22747 | 0.22747 | 0.22747 | 0.0 | 10.63 Comm | 0.073685 | 0.073685 | 0.073685 | 0.0 | 3.44 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.171 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 935558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935558 -125.18955 -125.18955 -123.03949 21.054741 -0.075706699 -390.09752 -125.18955 0 935600 -125.19486 -125.19486 10.979193 22.295228 16.745056 -6.1027062 -125.19486 0 935700 -125.19516 -125.19516 9.1922136 17.28989 4.0047147 6.2820357 -125.19516 0 935800 -125.19518 -125.19518 -0.75185128 1.5917058 -3.0287339 -0.81852576 -125.19518 0 935900 -125.19518 -125.19518 0.9843404 1.89192 -0.013757455 1.0748587 -125.19518 0 936000 -125.19518 -125.19518 0.091852731 0.65889931 -0.60093674 0.21759563 -125.19518 0 936100 -125.19518 -125.19518 0.056507501 -0.53073497 -0.10708088 0.80733836 -125.19518 0 936200 -125.19518 -125.19518 0.016128456 -0.078541433 -0.0098420164 0.13676882 -125.19518 0 936300 -125.19518 -125.19518 0.0043873027 -0.015303871 0.022003551 0.0064622279 -125.19518 0 936400 -125.19518 -125.19518 0.00010953862 1.8169945e-05 0.0001121239 0.00019832203 -125.19518 0 936500 -125.19518 -125.19518 2.9501507e-08 -5.9756135e-08 9.0114523e-07 -7.5288458e-07 -125.19518 0 936600 -125.19518 -125.19518 2.6640248e-09 3.2577121e-09 1.7298325e-09 3.0045297e-09 -125.19518 0 936700 -125.19518 -125.19518 1.5829931e-09 -1.951212e-09 5.7518772e-09 9.4831419e-10 -125.19518 0 936722 -125.19518 -125.19518 2.3373402e-09 6.0941444e-09 2.6024111e-09 -1.6845348e-09 -125.19518 0 Loop time of 3.54267 on 1 procs for 1164 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 = -125.189548167 -125.195181306 -125.195181306 Force two-norm initial, final = 0.987469 1.7055e-11 Force max component initial, final = 0.965485 1.50752e-11 Final line search alpha, max atom move = 1 1.50752e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.693 | 2.693 | 2.693 | 0.0 | 76.02 Neigh | 0.40461 | 0.40461 | 0.40461 | 0.0 | 11.42 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 3.73 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.017441 | 0.017441 | 0.017441 | 0.0 | 0.49 Other | | 0.295 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936722 -125.26088 -125.26088 -142.26649 16.880028 0.24697243 -443.92648 -125.26088 0 936800 -125.26814 -125.26814 3.0876781 6.9971571 2.6081473 -0.34227 -125.26814 0 936900 -125.26834 -125.26834 -0.077257416 0.14274511 -0.13847886 -0.2360385 -125.26834 0 937000 -125.26834 -125.26834 0.38530942 0.18965604 0.69402433 0.27224789 -125.26834 0 937100 -125.26834 -125.26834 0.11201907 0.074308555 0.23204196 0.029706683 -125.26834 0 937200 -125.26834 -125.26834 0.091322889 0.064741717 0.096875717 0.11235123 -125.26834 0 937300 -125.26834 -125.26834 0.00035770603 -0.0030955866 0.019802701 -0.015633996 -125.26834 0 937400 -125.26834 -125.26834 -0.023608626 -0.10573727 0.0018757205 0.033035676 -125.26834 0 937500 -125.26834 -125.26834 -0.0025565915 -0.018225091 0.0027336768 0.0078216399 -125.26834 0 937600 -125.26834 -125.26834 -5.8883608e-05 -8.9674178e-05 1.5707457e-05 -0.0001026841 -125.26834 0 937666 -125.26834 -125.26834 2.1210964e-06 2.767715e-05 7.9372411e-06 -2.9251102e-05 -125.26834 0 Loop time of 2.95171 on 1 procs for 944 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.260882127 -125.268340791 -125.268340791 Force two-norm initial, final = 1.12296 1.0172e-07 Force max component initial, final = 1.09821 7.23639e-08 Final line search alpha, max atom move = 1 7.23639e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1825 | 2.1825 | 2.1825 | 0.0 | 73.94 Neigh | 0.3131 | 0.3131 | 0.3131 | 0.0 | 10.61 Comm | 0.13906 | 0.13906 | 0.13906 | 0.0 | 4.71 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.04 Other | | 0.3157 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 143 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937666 -125.34319 -125.34319 -163.40028 6.3698935 1.1747593 -497.7455 -125.34319 0 937700 -125.35199 -125.35199 -27.667628 -19.504446 -29.353697 -34.14474 -125.35199 0 937800 -125.35257 -125.35257 -52.970026 -93.915951 -24.435385 -40.558743 -125.35257 0 937900 -125.35266 -125.35266 -1.0570211 -0.16268519 -0.79305184 -2.2153263 -125.35266 0 938000 -125.35266 -125.35266 -0.55754253 -0.69254541 -0.75581217 -0.22427001 -125.35266 0 938100 -125.35266 -125.35266 0.019463225 0.00083916164 -0.048599212 0.10614973 -125.35266 0 938200 -125.35266 -125.35266 0.0032360806 0.0078071902 -0.0062411225 0.0081421742 -125.35266 0 938300 -125.35266 -125.35266 -0.0060329854 -0.0058162481 -0.011995776 -0.0002869323 -125.35266 0 938302 -125.35266 -125.35266 -8.5360653e-05 0.00074819398 -7.2106856e-05 -0.00093216909 -125.35266 0 Loop time of 1.8628 on 1 procs for 636 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 = -125.343193394 -125.352662444 -125.352662444 Force two-norm initial, final = 1.25786 1.11729e-05 Force max component initial, final = 1.23071 2.34638e-06 Final line search alpha, max atom move = 1 2.34638e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 72.27 Neigh | 0.32431 | 0.32431 | 0.32431 | 0.0 | 17.41 Comm | 0.049248 | 0.049248 | 0.049248 | 0.0 | 2.64 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.04 Other | | 0.1421 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 158 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938302 -125.43588 -125.43588 -176.50253 -3.3644304 6.0881913 -532.23137 -125.43588 0 938400 -125.44703 -125.44703 1.0065573 1.8066306 -2.0970181 3.3100593 -125.44703 0 938500 -125.44712 -125.44712 -0.60783476 -0.38087629 -0.053221798 -1.3894062 -125.44712 0 938600 -125.44712 -125.44712 -0.9135414 -1.9043363 -1.3206501 0.48436222 -125.44712 0 938700 -125.44713 -125.44713 -0.76917818 -0.44441498 -0.69049811 -1.1726215 -125.44713 0 938800 -125.44713 -125.44713 0.10740503 0.063424411 0.14562758 0.11316312 -125.44713 0 938900 -125.44713 -125.44713 -0.04645361 -0.051999903 -0.015952364 -0.071408564 -125.44713 0 939000 -125.44713 -125.44713 -0.0069382411 -0.023365137 0.0030530983 -0.00050268497 -125.44713 0 939100 -125.44713 -125.44713 0.00049914681 0.0003743361 0.00063053038 0.00049257395 -125.44713 0 939187 -125.44713 -125.44713 -6.7030193e-05 0.00015736096 -0.00089872575 0.0005402742 -125.44713 0 Loop time of 2.66408 on 1 procs for 885 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 = -125.435884499 -125.447125343 -125.447125343 Force two-norm initial, final = 1.34562 2.62413e-06 Force max component initial, final = 1.31522 2.21966e-06 Final line search alpha, max atom move = 1 2.21966e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0062 | 2.0062 | 2.0062 | 0.0 | 75.31 Neigh | 0.25738 | 0.25738 | 0.25738 | 0.0 | 9.66 Comm | 0.097534 | 0.097534 | 0.097534 | 0.0 | 3.66 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.04 Other | | 0.3017 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939187 -125.53659 -125.53659 -187.98316 -21.458199 12.507822 -554.99911 -125.53659 0 939200 -125.54691 -125.54691 166.81521 184.63287 115.63636 200.1764 -125.54691 0 939300 -125.54904 -125.54904 0.46310588 -1.5429671 -4.317832 7.2501167 -125.54904 0 939400 -125.54915 -125.54915 0.6368822 1.9688586 -1.1689972 1.1107851 -125.54915 0 939500 -125.54915 -125.54915 0.13714384 0.21260353 0.1652109 0.033617098 -125.54915 0 939600 -125.54915 -125.54915 0.001130208 0.013320394 -0.0027166303 -0.0072131399 -125.54915 0 939700 -125.54915 -125.54915 0.0001054363 -0.00053383188 0.00026843042 0.00058171036 -125.54915 0 939789 -125.54915 -125.54915 -0.00020385188 -0.00026497053 -5.6366235e-05 -0.00029021886 -125.54915 0 Loop time of 1.92279 on 1 procs for 602 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 = -125.536593788 -125.54914835 -125.54914835 Force two-norm initial, final = 1.40456 1.58862e-06 Force max component initial, final = 1.37064 7.16781e-07 Final line search alpha, max atom move = 1 7.16781e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4045 | 1.4045 | 1.4045 | 0.0 | 73.04 Neigh | 0.28664 | 0.28664 | 0.28664 | 0.0 | 14.91 Comm | 0.067973 | 0.067973 | 0.067973 | 0.0 | 3.54 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1628 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48656 Ave neighs/atom = 419.448 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939789 -125.64089 -125.64089 -189.31927 -42.76694 24.88913 -550.08 -125.64089 0 939800 -125.65082 -125.65082 137.30797 160.0253 174.95805 76.94057 -125.65082 0 939900 -125.65332 -125.65332 -2.8625719 -1.9651434 -10.974907 4.3523344 -125.65332 0 940000 -125.65343 -125.65343 -3.4911003 1.0330503 -6.6310977 -4.8752535 -125.65343 0 940100 -125.65343 -125.65343 -0.51124645 -0.21034968 -1.0464583 -0.27693135 -125.65343 0 940200 -125.65343 -125.65343 -0.045458303 0.040368641 -0.082417848 -0.094325702 -125.65343 0 940300 -125.65343 -125.65343 -0.0035317435 -0.019787502 0.0047880519 0.0044042203 -125.65343 0 940400 -125.65343 -125.65343 -0.0044891191 -0.016507171 -0.001901455 0.004941269 -125.65343 0 940500 -125.65343 -125.65343 -0.00014272513 0.00033850966 -0.00054849627 -0.00021818878 -125.65343 0 940600 -125.65343 -125.65343 -1.0622044e-05 -5.2289277e-07 -2.1776452e-06 -2.9165593e-05 -125.65343 0 940700 -125.65343 -125.65343 6.3141044e-09 -7.8850996e-09 -5.8777173e-08 8.5604586e-08 -125.65343 0 940742 -125.65343 -125.65343 1.1967347e-08 1.9051453e-08 -2.5815425e-09 1.943213e-08 -125.65343 0 Loop time of 2.3583 on 1 procs for 953 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 = -125.640893855 -125.653432771 -125.653432771 Force two-norm initial, final = 1.39644 6.82144e-11 Force max component initial, final = 1.35763 4.79644e-11 Final line search alpha, max atom move = 1 4.79644e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6758 | 1.6758 | 1.6758 | 0.0 | 71.06 Neigh | 0.36627 | 0.36627 | 0.36627 | 0.0 | 15.53 Comm | 0.078804 | 0.078804 | 0.078804 | 0.0 | 3.34 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.05 Other | | 0.236 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940742 -125.74039 -125.74039 -178.56569 -70.718619 41.481538 -506.46 -125.74039 0 940800 -125.75062 -125.75062 33.446971 -12.301731 38.427145 74.215498 -125.75062 0 940900 -125.75115 -125.75115 -1.5438066 0.32714015 -2.3999541 -2.558606 -125.75115 0 941000 -125.75115 -125.75115 -0.030185503 -0.0146194 -0.054183827 -0.021753283 -125.75115 0 941100 -125.75115 -125.75115 0.016421866 0.0090408071 0.009873429 0.030351361 -125.75115 0 941200 -125.75115 -125.75115 -0.0016528708 -0.0015496902 -0.0016824411 -0.0017264811 -125.75115 0 941300 -125.75115 -125.75115 -5.7551722e-05 9.3413799e-05 -0.00018854587 -7.7523098e-05 -125.75115 0 941400 -125.75115 -125.75115 -8.3423525e-06 -5.6988866e-06 -1.3532484e-05 -5.7956871e-06 -125.75115 0 941500 -125.75115 -125.75115 -2.063119e-09 1.4193702e-08 1.0116804e-08 -3.0499863e-08 -125.75115 0 941565 -125.75115 -125.75115 1.2898376e-08 5.9663937e-08 -3.4015625e-08 1.3046818e-08 -125.75115 0 Loop time of 1.86302 on 1 procs for 823 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 = -125.740386844 -125.751152211 -125.751152211 Force two-norm initial, final = 1.29681 1.73576e-10 Force max component initial, final = 1.24922 1.47075e-10 Final line search alpha, max atom move = 1 1.47075e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4161 | 1.4161 | 1.4161 | 0.0 | 76.01 Neigh | 0.17971 | 0.17971 | 0.17971 | 0.0 | 9.65 Comm | 0.053748 | 0.053748 | 0.053748 | 0.0 | 2.88 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.2123 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941565 -125.82364 -125.82364 -146.79825 -98.849352 66.474777 -408.02017 -125.82364 0 941600 -125.82992 -125.82992 -38.912141 -40.210947 -8.1095367 -68.415939 -125.82992 0 941700 -125.8306 -125.8306 9.084811 12.83934 5.216479 9.1986141 -125.8306 0 941800 -125.83064 -125.83064 0.45366481 0.37343479 0.37993505 0.60762459 -125.83064 0 941900 -125.83064 -125.83064 -0.49823722 -0.36841081 -0.82500239 -0.30129846 -125.83064 0 942000 -125.83064 -125.83064 -0.03770014 -0.011903493 -0.065113569 -0.036083357 -125.83064 0 942100 -125.83064 -125.83064 -0.11101134 -0.13347777 -0.13425067 -0.065305575 -125.83064 0 942200 -125.83064 -125.83064 0.031683339 -0.010443484 0.019102333 0.086391167 -125.83064 0 942300 -125.83064 -125.83064 -0.00044066701 -0.00075870779 -0.00094084391 0.00037755067 -125.83064 0 942400 -125.83064 -125.83064 -2.1223531e-06 -1.2566675e-05 3.579015e-06 2.6206005e-06 -125.83064 0 942500 -125.83064 -125.83064 -8.4752265e-07 -1.139472e-06 -7.001252e-07 -7.0297073e-07 -125.83064 0 942600 -125.83064 -125.83064 -1.3425136e-08 -5.2665204e-09 -2.3884008e-08 -1.112488e-08 -125.83064 0 942601 -125.83064 -125.83064 4.1930476e-09 -4.9438013e-09 -6.60949e-09 2.4132434e-08 -125.83064 0 Loop time of 2.37423 on 1 procs for 1036 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 = -125.823640267 -125.830644113 -125.830644113 Force two-norm initial, final = 1.07337 6.54522e-11 Force max component initial, final = 1.00587 5.94988e-11 Final line search alpha, max atom move = 1 5.94988e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.874 | 1.874 | 1.874 | 0.0 | 78.93 Neigh | 0.17515 | 0.17515 | 0.17515 | 0.0 | 7.38 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 4.32 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.05 Other | | 0.2208 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942601 -125.87799 -125.87799 -100.40989 -129.55509 93.537887 -265.21247 -125.87799 0 942700 -125.88083 -125.88083 -3.9448622 -0.85662744 -2.221276 -8.7566832 -125.88083 0 942800 -125.88085 -125.88085 0.076603272 0.10353939 0.085863197 0.04040723 -125.88085 0 942900 -125.88085 -125.88085 0.035153662 -0.33739685 0.024742184 0.41811565 -125.88085 0 943000 -125.88085 -125.88085 8.7574117e-05 -0.0019809811 -0.00064981147 0.0028935149 -125.88085 0 943100 -125.88085 -125.88085 -1.4915013e-06 -5.5342566e-05 9.3381303e-06 4.1529932e-05 -125.88085 0 943123 -125.88085 -125.88085 1.7362917e-05 -1.7415636e-05 -1.0158095e-05 7.9662482e-05 -125.88085 0 Loop time of 1.42084 on 1 procs for 522 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 = -125.877987052 -125.880849692 -125.880849692 Force two-norm initial, final = 0.777631 2.09383e-07 Force max component initial, final = 0.653538 1.96318e-07 Final line search alpha, max atom move = 1 1.96318e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 70.62 Neigh | 0.17783 | 0.17783 | 0.17783 | 0.0 | 12.52 Comm | 0.087806 | 0.087806 | 0.087806 | 0.0 | 6.18 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.04 Other | | 0.151 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 132 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 : 943123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943123 -125.89637 -125.89637 -31.68098 -134.76393 122.08735 -82.366365 -125.89637 0 943200 -125.8967 -125.8967 -0.44179731 -0.51674584 -0.36764977 -0.44099631 -125.8967 0 943300 -125.89671 -125.89671 -0.084153087 -0.10022129 -0.13557113 -0.016666836 -125.89671 0 943400 -125.89671 -125.89671 0.0093666128 -0.07891196 0.20159813 -0.094586329 -125.89671 0 943500 -125.89671 -125.89671 0.00017322326 0.00076982556 -0.00064350737 0.00039335159 -125.89671 0 943600 -125.89671 -125.89671 0.00046833691 0.002803568 -2.3050407e-05 -0.0013755068 -125.89671 0 943700 -125.89671 -125.89671 -3.0483964e-05 -9.7026055e-06 -8.6898127e-05 5.1488398e-06 -125.89671 0 943800 -125.89671 -125.89671 -1.0023515e-06 -1.0127654e-06 -1.2893255e-06 -7.0496352e-07 -125.89671 0 943900 -125.89671 -125.89671 3.5257147e-09 -6.0222839e-09 -1.0153111e-08 2.6752539e-08 -125.89671 0 943912 -125.89671 -125.89671 -2.5840975e-09 -3.0634148e-09 -2.7533335e-09 -1.9355442e-09 -125.89671 0 Loop time of 2.04096 on 1 procs for 789 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 = -125.89636569 -125.896710276 -125.896710276 Force two-norm initial, final = 0.494122 1.30957e-11 Force max component initial, final = 0.331998 7.54801e-12 Final line search alpha, max atom move = 1 7.54801e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 84.07 Neigh | 0.063433 | 0.063433 | 0.063433 | 0.0 | 3.11 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 2.67 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.206 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 943912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943912 -125.88181 -125.88181 29.265022 -132.5733 139.35554 81.012834 -125.88181 0 944000 -125.88215 -125.88215 -0.53384369 -0.55779907 -0.48928527 -0.55444674 -125.88215 0 944100 -125.88215 -125.88215 -0.092265221 -0.11619362 -0.4449392 0.28433716 -125.88215 0 944200 -125.88215 -125.88215 0.056010198 0.1526749 0.0058388989 0.0095167902 -125.88215 0 944300 -125.88215 -125.88215 0.0052280413 0.0022290629 0.010974016 0.0024810451 -125.88215 0 944400 -125.88215 -125.88215 -1.2606431e-07 2.5182573e-06 -3.3099144e-06 4.1346418e-07 -125.88215 0 944500 -125.88215 -125.88215 -9.0863329e-10 -1.1829703e-08 3.997118e-09 5.1066854e-09 -125.88215 0 944561 -125.88215 -125.88215 6.4548197e-11 3.1938209e-10 -6.6036056e-10 5.3462307e-10 -125.88215 0 Loop time of 1.31149 on 1 procs for 649 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 = -125.881814678 -125.882147409 -125.882147409 Force two-norm initial, final = 0.516289 2.95868e-12 Force max component initial, final = 0.343282 1.62643e-12 Final line search alpha, max atom move = 1 1.62643e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 82.67 Neigh | 0.048166 | 0.048166 | 0.048166 | 0.0 | 3.67 Comm | 0.054641 | 0.054641 | 0.054641 | 0.0 | 4.17 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.1235 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 Neighbor list builds = 45 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 : 944561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944561 -125.84595 -125.84595 75.457836 -117.67669 146.16397 197.88622 -125.84595 0 944600 -125.84733 -125.84733 -0.97377963 -2.2393487 -2.2717467 1.5897565 -125.84733 0 944700 -125.84742 -125.84742 -3.2379142 -3.5049747 -3.3118002 -2.8969676 -125.84742 0 944800 -125.84743 -125.84743 -0.60287745 -0.85582103 -1.550262 0.59745066 -125.84743 0 944900 -125.84743 -125.84743 0.36454696 0.31899848 0.028204614 0.74643777 -125.84743 0 945000 -125.84743 -125.84743 0.019244711 0.0056041498 0.027234301 0.024895682 -125.84743 0 945100 -125.84743 -125.84743 -0.00085440079 0.0033227326 0.0022412064 -0.0081271414 -125.84743 0 945200 -125.84743 -125.84743 0.00443803 0.011596797 0.0037655863 -0.0020482934 -125.84743 0 945300 -125.84743 -125.84743 -1.2200522e-06 -1.4074972e-05 1.2461938e-05 -2.0471227e-06 -125.84743 0 945400 -125.84743 -125.84743 1.7770675e-08 7.5020998e-08 -1.1226697e-07 9.0557997e-08 -125.84743 0 945500 -125.84743 -125.84743 3.4914904e-10 5.7557117e-10 7.8386879e-12 4.6403725e-10 -125.84743 0 945546 -125.84743 -125.84743 2.4775798e-11 -1.1974046e-10 -1.2489963e-10 3.1896748e-10 -125.84743 0 Loop time of 2.10405 on 1 procs for 985 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 = -125.845945725 -125.84742654 -125.84742654 Force two-norm initial, final = 0.681417 1.37151e-12 Force max component initial, final = 0.487498 7.85748e-13 Final line search alpha, max atom move = 1 7.85748e-13 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6258 | 1.6258 | 1.6258 | 0.0 | 77.27 Neigh | 0.17791 | 0.17791 | 0.17791 | 0.0 | 8.46 Comm | 0.092848 | 0.092848 | 0.092848 | 0.0 | 4.41 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.06 Other | | 0.2061 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945546 -125.80138 -125.80138 96.93528 -97.809281 133.63638 254.97874 -125.80138 0 945600 -125.80358 -125.80358 9.5664041 10.178455 27.485861 -8.965104 -125.80358 0 945700 -125.80369 -125.80369 -0.30640565 -0.25205967 -0.40482557 -0.26233171 -125.80369 0 945800 -125.8037 -125.8037 0.091503227 0.39353756 -0.15872246 0.039694579 -125.8037 0 945900 -125.8037 -125.8037 -0.0011062939 -0.0014992135 0.00075090522 -0.0025705735 -125.8037 0 946000 -125.8037 -125.8037 0.0071300438 0.021008418 -0.00064700565 0.001028719 -125.8037 0 946011 -125.8037 -125.8037 -0.0034137665 -0.011017097 0.0016909517 -0.00091515376 -125.8037 0 Loop time of 1.4025 on 1 procs for 465 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 = -125.801376001 -125.803700443 -125.803700443 Force two-norm initial, final = 0.76307 4.49875e-05 Force max component initial, final = 0.62826 2.71573e-05 Final line search alpha, max atom move = 1 2.71573e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 74.48 Neigh | 0.14596 | 0.14596 | 0.14596 | 0.0 | 10.41 Comm | 0.069622 | 0.069622 | 0.069622 | 0.0 | 4.96 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.1416 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946011 -125.75712 -125.75712 96.500478 -82.685549 113.0397 259.14728 -125.75712 0 946100 -125.75942 -125.75942 -2.5273234 -3.3540691 -1.6917759 -2.5361251 -125.75942 0 946200 -125.75946 -125.75946 -0.32689754 -0.12427045 -1.5262227 0.6698005 -125.75946 0 946300 -125.75946 -125.75946 -1.1569007 -1.2912046 -1.9395748 -0.23992257 -125.75946 0 946400 -125.75946 -125.75946 -0.000639853 0.0050460841 0.0072355029 -0.014201146 -125.75946 0 946500 -125.75946 -125.75946 -0.00071475613 -0.00057411161 -0.00079870863 -0.00077144816 -125.75946 0 946600 -125.75946 -125.75946 -2.9018486e-05 0.00026538996 -0.00024547625 -0.00010696917 -125.75946 0 946700 -125.75946 -125.75946 -4.3143328e-06 -2.7772014e-06 -6.2013108e-06 -3.964486e-06 -125.75946 0 946800 -125.75946 -125.75946 -2.1949424e-09 -1.4622813e-10 -1.4887907e-08 8.4493085e-09 -125.75946 0 946900 -125.75946 -125.75946 4.4110115e-09 4.0758554e-09 2.9534792e-09 6.2036999e-09 -125.75946 0 946933 -125.75946 -125.75946 -2.3942104e-10 -4.0803994e-11 -4.8859513e-10 -1.8886399e-10 -125.75946 0 Loop time of 1.96391 on 1 procs for 922 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 = -125.757116311 -125.759464041 -125.759464041 Force two-norm initial, final = 0.740724 5.6503e-12 Force max component initial, final = 0.638683 1.54653e-12 Final line search alpha, max atom move = 1 1.54653e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5509 | 1.5509 | 1.5509 | 0.0 | 78.97 Neigh | 0.093073 | 0.093073 | 0.093073 | 0.0 | 4.74 Comm | 0.094034 | 0.094034 | 0.094034 | 0.0 | 4.79 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.05 Other | | 0.2246 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946933 -125.71841 -125.71841 86.48266 -62.677561 92.674099 229.45144 -125.71841 0 947000 -125.72019 -125.72019 -30.566785 -26.598872 -30.223969 -34.877515 -125.72019 0 947100 -125.72026 -125.72026 0.11658282 0.077911899 -0.0066433262 0.2784799 -125.72026 0 947200 -125.72026 -125.72026 0.021355442 0.047285744 -0.040820435 0.057601019 -125.72026 0 947300 -125.72026 -125.72026 0.015746728 0.007147067 0.018462674 0.021630442 -125.72026 0 947400 -125.72026 -125.72026 0.0081351034 0.0068040104 0.011438231 0.0061630687 -125.72026 0 947500 -125.72026 -125.72026 0.00049750843 0.0037959986 0.00022675331 -0.0025302267 -125.72026 0 947600 -125.72026 -125.72026 0.00021677851 2.8527723e-06 0.00072229003 -7.4807271e-05 -125.72026 0 947700 -125.72026 -125.72026 1.2631836e-06 2.3650783e-06 -6.7927279e-08 1.4923999e-06 -125.72026 0 947761 -125.72026 -125.72026 -4.1005027e-10 -2.7639946e-08 -6.5940399e-08 9.2350194e-08 -125.72026 0 Loop time of 2.15645 on 1 procs for 828 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 = -125.718409621 -125.720257031 -125.720257031 Force two-norm initial, final = 0.6426 2.94131e-10 Force max component initial, final = 0.565631 2.27648e-10 Final line search alpha, max atom move = 1 2.27648e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 82.70 Neigh | 0.09768 | 0.09768 | 0.09768 | 0.0 | 4.53 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 3.46 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.04 Other | | 0.1997 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 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 : 947761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947761 -125.6881 -125.6881 66.655465 -46.48999 66.861095 179.59529 -125.6881 0 947800 -125.68918 -125.68918 -3.4480241 -2.6757118 -2.4004643 -5.2678962 -125.68918 0 947900 -125.68925 -125.68925 1.5758856 2.891908 0.92233429 0.91341453 -125.68925 0 948000 -125.68925 -125.68925 0.015643515 0.88664072 -0.07025837 -0.7694518 -125.68925 0 948100 -125.68925 -125.68925 0.016082629 -0.052443743 -0.17046308 0.27115471 -125.68925 0 948200 -125.68925 -125.68925 -0.17463782 0.083306024 -0.35763611 -0.24958338 -125.68925 0 948300 -125.68925 -125.68925 -0.034044447 0.028297987 -0.066879326 -0.063552003 -125.68925 0 948400 -125.68925 -125.68925 -0.048248331 -0.070162374 -0.029568559 -0.04501406 -125.68925 0 948500 -125.68925 -125.68925 -0.0047017076 -0.0029886578 -0.043457192 0.032340727 -125.68925 0 948600 -125.68925 -125.68925 -0.0090605155 -0.0061688167 -0.012848125 -0.0081646047 -125.68925 0 948700 -125.68925 -125.68925 -0.00050124685 -0.0013856075 1.457723e-05 -0.00013271025 -125.68925 0 948800 -125.68925 -125.68925 -0.00081209027 -0.00092059551 -0.00059143329 -0.000924242 -125.68925 0 948900 -125.68925 -125.68925 8.0383753e-09 1.492781e-07 -1.4936871e-07 2.4205734e-08 -125.68925 0 948941 -125.68925 -125.68925 3.1767651e-09 -3.6973408e-08 -5.024997e-08 9.6753673e-08 -125.68925 0 Loop time of 1.93389 on 1 procs for 1180 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 = -125.688103883 -125.689250494 -125.689250494 Force two-norm initial, final = 0.496822 2.85876e-10 Force max component initial, final = 0.442825 2.38557e-10 Final line search alpha, max atom move = 1 2.38557e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5834 | 1.5834 | 1.5834 | 0.0 | 81.88 Neigh | 0.090156 | 0.090156 | 0.090156 | 0.0 | 4.66 Comm | 0.061761 | 0.061761 | 0.061761 | 0.0 | 3.19 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.06 Other | | 0.1971 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 948941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948941 -125.66771 -125.66771 45.850481 -28.478647 43.693451 122.33664 -125.66771 0 949000 -125.66823 -125.66823 -5.3758981 4.6369392 -13.767218 -6.9974151 -125.66823 0 949100 -125.66824 -125.66824 2.2326638 4.8301891 1.1198935 0.74790876 -125.66824 0 949200 -125.66824 -125.66824 0.073526526 0.21274233 -0.023730481 0.031567726 -125.66824 0 949300 -125.66824 -125.66824 0.035075854 0.1893297 -0.13220926 0.048107123 -125.66824 0 949342 -125.66824 -125.66824 0.0044815694 0.027464346 -0.0047240863 -0.0092955515 -125.66824 0 Loop time of 0.886422 on 1 procs for 401 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 = -125.667710797 -125.668244081 -125.668244081 Force two-norm initial, final = 0.335111 8.25082e-05 Force max component initial, final = 0.301695 6.77406e-05 Final line search alpha, max atom move = 1 6.77406e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7166 | 0.7166 | 0.7166 | 0.0 | 80.84 Neigh | 0.069966 | 0.069966 | 0.069966 | 0.0 | 7.89 Comm | 0.032236 | 0.032236 | 0.032236 | 0.0 | 3.64 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.05 Other | | 0.06707 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 949342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949342 -125.65804 -125.65804 22.079014 -15.183984 21.692167 59.728858 -125.65804 0 949400 -125.65816 -125.65816 0.16637258 0.61938773 -0.62592155 0.50565158 -125.65816 0 949500 -125.65817 -125.65817 -0.015526217 -0.02901165 -0.0063379551 -0.011229046 -125.65817 0 949600 -125.65817 -125.65817 0.010146416 0.012866939 0.020037 -0.0024646911 -125.65817 0 949700 -125.65817 -125.65817 -2.1581128e-05 -0.00028973905 6.4840441e-05 0.00016015522 -125.65817 0 949800 -125.65817 -125.65817 -3.3119519e-09 6.5240246e-08 -1.2714151e-07 5.1965406e-08 -125.65817 0 949895 -125.65817 -125.65817 -6.183431e-09 -1.2723317e-08 2.6845213e-09 -8.5114969e-09 -125.65817 0 Loop time of 1.20756 on 1 procs for 553 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 = -125.658039406 -125.658165742 -125.658165742 Force two-norm initial, final = 0.164526 3.88167e-11 Force max component initial, final = 0.147316 3.13833e-11 Final line search alpha, max atom move = 1 3.13833e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97427 | 0.97427 | 0.97427 | 0.0 | 80.68 Neigh | 0.068302 | 0.068302 | 0.068302 | 0.0 | 5.66 Comm | 0.030213 | 0.030213 | 0.030213 | 0.0 | 2.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.134 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48852 ave 48852 max 48852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48852 Ave neighs/atom = 421.138 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 : 949895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949895 -125.65922 -125.65922 -2.7308456 -0.30205304 -2.158105 -5.7323788 -125.65922 0 949900 -125.65922 -125.65922 1.5490256 -0.084721268 4.8853053 -0.15350709 -125.65922 0 950000 -125.65922 -125.65922 -0.0073066194 -0.019813481 -0.012445584 0.010339208 -125.65922 0 950100 -125.65922 -125.65922 -8.0445706e-05 -0.00041757821 0.0010707685 -0.00089452745 -125.65922 0 950200 -125.65922 -125.65922 -0.00010659131 -0.00088798258 -0.00062312942 0.0011913381 -125.65922 0 950300 -125.65922 -125.65922 1.7502573e-07 6.0703106e-06 -6.4402169e-06 8.949835e-07 -125.65922 0 950400 -125.65922 -125.65922 6.1263097e-09 8.9248484e-09 6.0192484e-09 3.4348324e-09 -125.65922 0 950406 -125.65922 -125.65922 -2.5598342e-09 4.7441903e-09 1.8925692e-09 -1.4316262e-08 -125.65922 0 Loop time of 1.48657 on 1 procs for 511 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 = -125.659219316 -125.659220319 -125.659220319 Force two-norm initial, final = 0.0153807 3.79134e-11 Force max component initial, final = 0.0141392 3.53118e-11 Final line search alpha, max atom move = 1 3.53118e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 85.91 Neigh | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.11 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 2.83 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.04 Other | | 0.165 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48836 ave 48836 max 48836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48836 Ave neighs/atom = 421 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 : 950406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950406 -125.67125 -125.67125 -26.12288 14.563505 -23.862125 -69.070021 -125.67125 0 950500 -125.67142 -125.67142 -4.7092641 -5.1484034 -5.4034874 -3.5759016 -125.67142 0 950600 -125.67142 -125.67142 -0.27098417 -0.47857081 -0.31701431 -0.017367369 -125.67142 0 950700 -125.67142 -125.67142 -0.099236111 -0.061863938 -0.017014149 -0.21883025 -125.67142 0 950800 -125.67142 -125.67142 0.033408957 0.012863751 0.048195475 0.039167644 -125.67142 0 950900 -125.67142 -125.67142 0.030529323 -0.046699494 0.03855003 0.099737432 -125.67142 0 951000 -125.67142 -125.67142 0.0061516526 0.0020106919 0.012072069 0.0043721965 -125.67142 0 951100 -125.67142 -125.67142 0.00030948717 0.0074001818 0.010080148 -0.016551868 -125.67142 0 951200 -125.67142 -125.67142 -4.5945563e-05 -0.00020324341 -5.5268868e-05 0.00012067559 -125.67142 0 951300 -125.67142 -125.67142 -7.3092552e-07 7.1847665e-06 -9.6711203e-06 2.935773e-07 -125.67142 0 951400 -125.67142 -125.67142 -1.5440728e-10 5.3308874e-10 -3.3770664e-09 2.3807558e-09 -125.67142 0 951500 -125.67142 -125.67142 4.9003781e-08 6.6756221e-08 2.4432063e-08 5.5823058e-08 -125.67142 0 951558 -125.67142 -125.67142 -2.7367104e-10 -1.717315e-09 -4.2229384e-10 1.3185957e-09 -125.67142 0 Loop time of 2.89712 on 1 procs for 1152 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 = -125.671252681 -125.671423142 -125.671423142 Force two-norm initial, final = 0.187618 7.22028e-12 Force max component initial, final = 0.170364 4.23545e-12 Final line search alpha, max atom move = 1 4.23545e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3582 | 2.3582 | 2.3582 | 0.0 | 81.40 Neigh | 0.1104 | 0.1104 | 0.1104 | 0.0 | 3.81 Comm | 0.15648 | 0.15648 | 0.15648 | 0.0 | 5.40 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.05 Other | | 0.2704 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48852 ave 48852 max 48852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48852 Ave neighs/atom = 421.138 Neighbor list builds = 54 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 : 951558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951558 -125.6938 -125.6938 -44.745237 34.916809 -44.37744 -124.77508 -125.6938 0 951600 -125.69436 -125.69436 -2.6849923 -7.0739518 13.894266 -14.875291 -125.69436 0 951700 -125.69439 -125.69439 -0.59673253 -0.61184824 -0.016751451 -1.1615979 -125.69439 0 951800 -125.69439 -125.69439 -0.0016660387 0.12698845 -0.124007 -0.00797957 -125.69439 0 951900 -125.69439 -125.69439 0.011582462 0.022532172 0.001814 0.010401215 -125.69439 0 952000 -125.69439 -125.69439 -0.00021053406 0.0051568124 0.0014596945 -0.007248109 -125.69439 0 952062 -125.69439 -125.69439 0.0062773808 -0.0065552182 0.016968619 0.0084187412 -125.69439 0 Loop time of 1.5774 on 1 procs for 504 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 = -125.693799157 -125.694389455 -125.694389455 Force two-norm initial, final = 0.345006 5.06979e-05 Force max component initial, final = 0.307741 4.18465e-05 Final line search alpha, max atom move = 1 4.18465e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2178 | 1.2178 | 1.2178 | 0.0 | 77.20 Neigh | 0.11153 | 0.11153 | 0.11153 | 0.0 | 7.07 Comm | 0.088945 | 0.088945 | 0.088945 | 0.0 | 5.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.04 Other | | 0.1584 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 952062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952062 -125.72599 -125.72599 -66.525359 44.239159 -65.848629 -177.96661 -125.72599 0 952100 -125.72711 -125.72711 -1.9057202 -0.51453562 -2.9643436 -2.2382815 -125.72711 0 952200 -125.72719 -125.72719 -0.45425044 0.72127322 -2.646044 0.56201943 -125.72719 0 952300 -125.7272 -125.7272 -0.47280692 -0.069841369 -0.7885162 -0.5600632 -125.7272 0 952400 -125.7272 -125.7272 -0.0093223983 -0.03384584 0.014305886 -0.008427241 -125.7272 0 952500 -125.7272 -125.7272 1.7156092e-05 -3.026873e-05 5.9991839e-05 2.1745166e-05 -125.7272 0 952600 -125.7272 -125.7272 7.5543947e-07 -1.0578945e-06 9.0919463e-07 2.4150183e-06 -125.7272 0 952682 -125.7272 -125.7272 9.437758e-09 -4.982503e-08 6.4847804e-08 1.32905e-08 -125.7272 0 Loop time of 1.57189 on 1 procs for 620 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 = -125.725992979 -125.727198747 -125.727198747 Force two-norm initial, final = 0.490684 3.48738e-10 Force max component initial, final = 0.438876 1.59895e-10 Final line search alpha, max atom move = 1 1.59895e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 78.28 Neigh | 0.1149 | 0.1149 | 0.1149 | 0.0 | 7.31 Comm | 0.081189 | 0.081189 | 0.081189 | 0.0 | 5.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1444 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952682 -125.76602 -125.76602 -79.775265 61.361259 -85.457558 -215.2295 -125.76602 0 952700 -125.76753 -125.76753 -26.890781 -72.26424 -20.600059 12.191955 -125.76753 0 952800 -125.76783 -125.76783 -5.8075702 -7.0087443 0.83951287 -11.253479 -125.76783 0 952900 -125.76784 -125.76784 0.07994687 0.08072542 0.1720445 -0.012929311 -125.76784 0 953000 -125.76784 -125.76784 -0.093691322 -0.15246302 -0.19120794 0.062596992 -125.76784 0 953100 -125.76784 -125.76784 -0.0067034771 0.079259167 0.1678904 -0.26726 -125.76784 0 953200 -125.76784 -125.76784 0.0010571965 0.00063495193 0.0034832579 -0.00094662021 -125.76784 0 953300 -125.76784 -125.76784 7.1072882e-06 1.3104756e-05 8.6025026e-06 -3.853939e-07 -125.76784 0 953400 -125.76784 -125.76784 -8.5819014e-07 -8.3032067e-07 -8.4144765e-07 -9.0280211e-07 -125.76784 0 953500 -125.76784 -125.76784 1.4112347e-08 6.0310743e-08 -1.2004938e-08 -5.9687629e-09 -125.76784 0 953600 -125.76784 -125.76784 5.8680909e-10 3.7114195e-10 1.0560654e-09 3.3321991e-10 -125.76784 0 953613 -125.76784 -125.76784 2.3094142e-10 3.8835522e-10 1.4502144e-10 1.5944761e-10 -125.76784 0 Loop time of 2.17889 on 1 procs for 931 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 = -125.766015545 -125.767839884 -125.767839884 Force two-norm initial, final = 0.603143 1.87864e-12 Force max component initial, final = 0.530671 9.57224e-13 Final line search alpha, max atom move = 1 9.57224e-13 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 82.09 Neigh | 0.085722 | 0.085722 | 0.085722 | 0.0 | 3.93 Comm | 0.071766 | 0.071766 | 0.071766 | 0.0 | 3.29 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.05 Other | | 0.2316 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 953613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953613 -125.81055 -125.81055 -88.744888 77.25635 -104.54783 -238.94318 -125.81055 0 953700 -125.81276 -125.81276 0.4049073 1.429103 -0.72466947 0.51028837 -125.81276 0 953800 -125.81278 -125.81278 -0.25522574 0.033274697 0.24817759 -1.0471295 -125.81278 0 953900 -125.81279 -125.81279 0.0013735919 0.01020633 -0.0052995169 -0.00078603748 -125.81279 0 954000 -125.81279 -125.81279 -0.014851655 -0.017267115 -0.013697313 -0.013590536 -125.81279 0 954100 -125.81279 -125.81279 -0.0029925179 0.0022493057 -0.0034157989 -0.0078110607 -125.81279 0 954200 -125.81279 -125.81279 -0.0073720404 -0.01157595 -0.00098407619 -0.0095560954 -125.81279 0 954300 -125.81279 -125.81279 -0.0013352619 -0.0020000299 -0.002893866 0.00088811041 -125.81279 0 954400 -125.81279 -125.81279 -0.0003125735 0.0068150267 -0.0028098203 -0.004942927 -125.81279 0 954500 -125.81279 -125.81279 -2.9073336e-05 -1.1993976e-05 -5.8745146e-05 -1.6480886e-05 -125.81279 0 954600 -125.81279 -125.81279 2.5215374e-06 -5.8809173e-07 4.2798176e-06 3.8728862e-06 -125.81279 0 954700 -125.81279 -125.81279 4.3939189e-07 3.9959336e-07 2.1916874e-07 6.9941356e-07 -125.81279 0 954800 -125.81279 -125.81279 1.2593623e-09 -7.9153351e-10 1.2447058e-08 -7.8774374e-09 -125.81279 0 954818 -125.81279 -125.81279 -7.4076827e-09 -1.5904198e-08 -2.5054615e-08 1.8735765e-08 -125.81279 0 Loop time of 3.41889 on 1 procs for 1205 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.810545967 -125.812785592 -125.812785592 Force two-norm initial, final = 0.683842 8.6687e-11 Force max component initial, final = 0.589011 6.17522e-11 Final line search alpha, max atom move = 1 6.17522e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7246 | 2.7246 | 2.7246 | 0.0 | 79.69 Neigh | 0.17506 | 0.17506 | 0.17506 | 0.0 | 5.12 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 3.19 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.04 Other | | 0.4087 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 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 : 954818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954818 -125.854 -125.854 -85.248496 94.164317 -121.16748 -228.74233 -125.854 0 954900 -125.85604 -125.85604 0.48446327 1.4826717 -0.76257572 0.73329389 -125.85604 0 955000 -125.85609 -125.85609 0.7873635 -1.1239325 -0.5367382 4.0227612 -125.85609 0 955100 -125.85609 -125.85609 -0.12276559 -0.59354611 -0.23147695 0.4567263 -125.85609 0 955200 -125.85609 -125.85609 -0.025606767 -0.03820183 -0.030633646 -0.0079848244 -125.85609 0 955300 -125.85609 -125.85609 -0.011779318 -0.0160273 -0.0079014143 -0.011409241 -125.85609 0 955400 -125.85609 -125.85609 -0.00028345693 0.00011674045 -0.00060791842 -0.00035919281 -125.85609 0 955500 -125.85609 -125.85609 -0.0012035961 -0.00050607853 -0.0019368675 -0.0011678422 -125.85609 0 955600 -125.85609 -125.85609 3.8514078e-07 3.6977541e-07 3.9192404e-07 3.9372289e-07 -125.85609 0 955693 -125.85609 -125.85609 3.5566442e-09 8.6561255e-09 -3.5736591e-09 5.5874662e-09 -125.85609 0 Loop time of 2.76985 on 1 procs for 875 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 = -125.854002523 -125.856093662 -125.856093662 Force two-norm initial, final = 0.691043 2.69305e-11 Force max component initial, final = 0.56373 2.13238e-11 Final line search alpha, max atom move = 1 2.13238e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.1862 | 2.1862 | 0.0 | 78.93 Neigh | 0.21408 | 0.21408 | 0.21408 | 0.0 | 7.73 Comm | 0.14028 | 0.14028 | 0.14028 | 0.0 | 5.06 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.011773 | 0.011773 | 0.011773 | 0.0 | 0.43 Other | | 0.2173 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 126 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 : 955693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955693 -125.8874 -125.8874 -62.908998 113.28381 -132.18236 -169.82844 -125.8874 0 955700 -125.88825 -125.88825 -2.4167865 4.6899616 -5.697491 -6.2428301 -125.88825 0 955800 -125.88862 -125.88862 -0.97079192 -1.7639291 1.2024432 -2.3508899 -125.88862 0 955900 -125.88863 -125.88863 0.44561472 0.34469508 0.36015169 0.6319974 -125.88863 0 956000 -125.88863 -125.88863 0.09094186 -0.047248175 0.32073897 -0.00066521307 -125.88863 0 956100 -125.88863 -125.88863 0.033053933 -0.053266043 0.092924136 0.059503705 -125.88863 0 956200 -125.88863 -125.88863 -0.015469415 -0.0020772906 -0.037380515 -0.0069504393 -125.88863 0 956300 -125.88863 -125.88863 -0.0054985347 -0.00814218 -0.0021086079 -0.0062448163 -125.88863 0 956400 -125.88863 -125.88863 6.0695164e-05 0.00063625859 -6.1184759e-05 -0.00039298834 -125.88863 0 956445 -125.88863 -125.88863 1.1811251e-05 0.00023481987 0.0002899521 -0.00048933822 -125.88863 0 Loop time of 1.3412 on 1 procs for 752 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 = -125.887403815 -125.888629231 -125.888629231 Force two-norm initial, final = 0.607243 1.62877e-06 Force max component initial, final = 0.418444 1.20575e-06 Final line search alpha, max atom move = 1 1.20575e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 76.81 Neigh | 0.12437 | 0.12437 | 0.12437 | 0.0 | 9.27 Comm | 0.04248 | 0.04248 | 0.04248 | 0.0 | 3.17 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.1432 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48950 ave 48950 max 48950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48950 Ave neighs/atom = 421.983 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 : 956445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956445 -125.899 -125.899 -20.245398 130.33832 -134.14558 -56.928936 -125.899 0 956500 -125.89921 -125.89921 -11.725843 -13.518566 -14.509299 -7.1496645 -125.89921 0 956600 -125.89921 -125.89921 -0.092531555 -0.4623842 0.12936484 0.055424693 -125.89921 0 956700 -125.89921 -125.89921 0.039730578 0.17197103 -0.07721239 0.024433095 -125.89921 0 956800 -125.89921 -125.89921 -0.25384533 -0.29637202 -0.24209039 -0.22307359 -125.89921 0 956900 -125.89921 -125.89921 0.0015161989 0.0017244353 -0.0014245548 0.0042487163 -125.89921 0 957000 -125.89921 -125.89921 -7.4662685e-05 -0.00010672522 -9.1677327e-06 -0.0001080951 -125.89921 0 957100 -125.89921 -125.89921 6.9182302e-07 9.3997777e-07 4.1691013e-07 7.1858117e-07 -125.89921 0 957200 -125.89921 -125.89921 2.7709355e-08 3.4702711e-08 2.5808414e-08 2.261694e-08 -125.89921 0 957298 -125.89921 -125.89921 9.4430733e-10 2.1564591e-09 1.210603e-09 -5.3414013e-10 -125.89921 0 Loop time of 1.51498 on 1 procs for 853 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 = -125.898999262 -125.899210832 -125.899210832 Force two-norm initial, final = 0.482783 9.64793e-12 Force max component initial, final = 0.330471 5.31082e-12 Final line search alpha, max atom move = 1 5.31082e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2886 | 1.2886 | 1.2886 | 0.0 | 85.06 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 1.31 Comm | 0.055598 | 0.055598 | 0.055598 | 0.0 | 3.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1498 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48939 ave 48939 max 48939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48939 Ave neighs/atom = 421.888 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 : 957298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957298 -125.87763 -125.87763 43.609135 140.22152 -124.0892 114.69509 -125.87763 0 957300 -125.87774 -125.87774 1.2462059 5.1962581 6.4861142 -7.9437544 -125.87774 0 957400 -125.8782 -125.8782 -0.079788034 -0.091362585 0.082347014 -0.23034853 -125.8782 0 957500 -125.8782 -125.8782 -0.82725731 -1.1246962 -0.81445565 -0.54262011 -125.8782 0 957600 -125.8782 -125.8782 -0.0027025235 0.0098577481 -0.017640074 -0.00032524496 -125.8782 0 957700 -125.8782 -125.8782 -0.0011440008 0.010249912 0.037927181 -0.051609096 -125.8782 0 957800 -125.8782 -125.8782 -5.0455007e-05 0.0013735822 -0.0018199898 0.00029504258 -125.8782 0 957900 -125.8782 -125.8782 -0.00076672501 -0.0013077783 -0.00099601455 3.6178422e-06 -125.8782 0 958000 -125.8782 -125.8782 -3.4312453e-05 -4.4358946e-05 -2.469723e-05 -3.3881184e-05 -125.8782 0 958100 -125.8782 -125.8782 -1.4257506e-08 2.2258612e-09 -1.1182759e-08 -3.381562e-08 -125.8782 0 958200 -125.8782 -125.8782 1.9215793e-09 -2.5051988e-09 4.8829874e-09 3.3869494e-09 -125.8782 0 958246 -125.8782 -125.8782 -5.1245812e-10 -1.2917525e-09 1.1941112e-10 -3.6503294e-10 -125.8782 0 Loop time of 1.57856 on 1 procs for 948 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 = -125.877631751 -125.878200376 -125.878200376 Force two-norm initial, final = 0.545029 4.10365e-12 Force max component initial, final = 0.345422 3.18174e-12 Final line search alpha, max atom move = 1 3.18174e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2949 | 1.2949 | 1.2949 | 0.0 | 82.03 Neigh | 0.058691 | 0.058691 | 0.058691 | 0.0 | 3.72 Comm | 0.049757 | 0.049757 | 0.049757 | 0.0 | 3.15 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.06 Other | | 0.174 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 958246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958246 -125.81914 -125.81914 117.2547 135.47199 -103.42184 319.71396 -125.81914 0 958300 -125.82268 -125.82268 17.091435 12.2858 34.551859 4.4366455 -125.82268 0 958400 -125.82281 -125.82281 0.94587957 1.1871735 0.63821301 1.0122522 -125.82281 0 958500 -125.82282 -125.82282 -0.32819421 0.23622031 -0.085128756 -1.1356742 -125.82282 0 958600 -125.82282 -125.82282 -1.0005254 -1.7084761 -0.43540597 -0.85769416 -125.82282 0 958700 -125.82282 -125.82282 0.033449913 -0.023014988 0.050614682 0.072750045 -125.82282 0 958800 -125.82282 -125.82282 0.012194587 -0.024813532 0.023624877 0.037772415 -125.82282 0 958900 -125.82282 -125.82282 0.025125913 0.076264626 0.050609434 -0.051496322 -125.82282 0 959000 -125.82282 -125.82282 -0.0015528866 -0.016205165 0.00011487418 0.011431631 -125.82282 0 959079 -125.82282 -125.82282 0.0016246215 0.00094932088 0.0027418168 0.0011827269 -125.82282 0 Loop time of 2.41246 on 1 procs for 833 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 = -125.819144763 -125.822818904 -125.822818904 Force two-norm initial, final = 0.911731 7.74178e-06 Force max component initial, final = 0.787665 6.75812e-06 Final line search alpha, max atom move = 1 6.75812e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9315 | 1.9315 | 1.9315 | 0.0 | 80.06 Neigh | 0.13721 | 0.13721 | 0.13721 | 0.0 | 5.69 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 4.32 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.04 Other | | 0.2382 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 107 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 : 959079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959079 -125.73065 -125.73065 185.72453 117.43094 -74.438576 514.18121 -125.73065 0 959100 -125.73816 -125.73816 -3.2569362 95.008248 -66.155532 -38.623525 -125.73816 0 959200 -125.73931 -125.73931 6.5038989 -23.296517 48.70734 -5.8991257 -125.73931 0 959300 -125.73937 -125.73937 -0.092610955 -0.24256348 -0.12164836 0.08637898 -125.73937 0 959400 -125.73937 -125.73937 0.016973782 0.30917754 -0.074623865 -0.18363233 -125.73937 0 959500 -125.73937 -125.73937 0.06608519 0.055253295 0.015931083 0.12707119 -125.73937 0 959600 -125.73937 -125.73937 0.02857635 -0.16858717 0.068143292 0.18617293 -125.73937 0 959700 -125.73937 -125.73937 -0.00030977998 -0.0041381312 -0.012322641 0.015531432 -125.73937 0 959800 -125.73937 -125.73937 0.0050671559 -0.017916922 0.0021497698 0.03096862 -125.73937 0 959900 -125.73937 -125.73937 4.919492e-06 5.6643249e-05 4.7055456e-05 -8.8940229e-05 -125.73937 0 960000 -125.73937 -125.73937 1.4983115e-07 1.3342455e-06 -3.5755319e-06 2.6907799e-06 -125.73937 0 960100 -125.73937 -125.73937 4.3361092e-07 4.7430412e-07 7.1922221e-07 1.0730643e-07 -125.73937 0 960187 -125.73937 -125.73937 -4.0449518e-10 -3.2947311e-10 2.1902644e-10 -1.1030389e-09 -125.73937 0 Loop time of 2.54618 on 1 procs for 1108 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 = -125.730645322 -125.739371251 -125.739371251 Force two-norm initial, final = 1.34515 5.32029e-12 Force max component initial, final = 1.26712 2.71795e-12 Final line search alpha, max atom move = 1 2.71795e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9772 | 1.9772 | 1.9772 | 0.0 | 77.65 Neigh | 0.14029 | 0.14029 | 0.14029 | 0.0 | 5.51 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 4.75 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.05 Other | | 0.3063 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48871 ave 48871 max 48871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48871 Ave neighs/atom = 421.302 Neighbor list builds = 143 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960187 -125.62642 -125.62642 229.23165 86.196899 -49.195096 650.69316 -125.62642 0 960200 -125.63701 -125.63701 -17.731135 -21.52536 -11.50779 -20.160255 -125.63701 0 960300 -125.63936 -125.63936 -1.8942811 -4.4778505 -3.104991 1.8999981 -125.63936 0 960400 -125.63953 -125.63953 -0.063185515 -0.23052957 -0.16898051 0.20995354 -125.63953 0 960500 -125.63953 -125.63953 0.2452809 -0.46136716 1.1444443 0.052765553 -125.63953 0 960600 -125.63953 -125.63953 -0.15778259 0.0064587843 -0.20465889 -0.27514766 -125.63953 0 960700 -125.63953 -125.63953 0.19832418 -0.015190823 0.35517413 0.25498922 -125.63953 0 960800 -125.63953 -125.63953 -0.065441397 0.0020242762 -0.011954882 -0.18639358 -125.63953 0 960900 -125.63953 -125.63953 -0.38139096 -0.41965273 -0.41324346 -0.3112767 -125.63953 0 961000 -125.63953 -125.63953 -0.0099839354 -0.0023191555 -0.01369232 -0.01394033 -125.63953 0 961100 -125.63953 -125.63953 -0.00044116703 0.0017714848 -0.0018160711 -0.0012789148 -125.63953 0 961200 -125.63953 -125.63953 -1.8374642e-05 0.0001518148 0.00013521409 -0.00034215282 -125.63953 0 961300 -125.63953 -125.63953 4.606263e-08 -5.3741968e-07 -6.9265352e-07 1.3682611e-06 -125.63953 0 961323 -125.63953 -125.63953 -1.2827497e-08 -2.1902589e-08 -1.9501451e-08 2.9215492e-09 -125.63953 0 Loop time of 3.22701 on 1 procs for 1136 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 = -125.626424051 -125.639530903 -125.639530903 Force two-norm initial, final = 1.66343 7.74703e-11 Force max component initial, final = 1.60423 5.40335e-11 Final line search alpha, max atom move = 1 5.40335e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3625 | 2.3625 | 2.3625 | 0.0 | 73.21 Neigh | 0.38328 | 0.38328 | 0.38328 | 0.0 | 11.88 Comm | 0.12209 | 0.12209 | 0.12209 | 0.0 | 3.78 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.04 Other | | 0.3575 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961323 -125.51972 -125.51972 243.26152 54.085542 -29.77474 705.47376 -125.51972 0 961400 -125.53448 -125.53448 8.3170962 13.948719 16.68567 -5.6831004 -125.53448 0 961500 -125.53473 -125.53473 0.12093196 -0.35888321 0.62347472 0.098204373 -125.53473 0 961600 -125.53473 -125.53473 0.30898465 -0.98521295 0.28102087 1.631146 -125.53473 0 961700 -125.53473 -125.53473 0.59519969 0.83946124 0.69997008 0.24616773 -125.53473 0 961800 -125.53473 -125.53473 -0.0030535445 -0.0085829844 -0.0023748642 0.0017972151 -125.53473 0 961900 -125.53473 -125.53473 0.0015601849 0.010132119 -0.0025636997 -0.0028878641 -125.53473 0 962000 -125.53473 -125.53473 -0.00011784261 -0.0011539991 0.0011306153 -0.0003301441 -125.53473 0 962100 -125.53473 -125.53473 1.3689829e-08 -1.9296948e-06 1.2623785e-06 7.0838583e-07 -125.53473 0 962115 -125.53473 -125.53473 -8.1898743e-09 -9.3181624e-08 -6.9370324e-08 1.3798233e-07 -125.53473 0 Loop time of 2.15156 on 1 procs for 792 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 = -125.519717357 -125.534734341 -125.534734341 Force two-norm initial, final = 1.79068 5.08228e-10 Force max component initial, final = 1.74026 3.40343e-10 Final line search alpha, max atom move = 1 3.40343e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 69.08 Neigh | 0.29781 | 0.29781 | 0.29781 | 0.0 | 13.84 Comm | 0.073615 | 0.073615 | 0.073615 | 0.0 | 3.42 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.04 Other | | 0.2928 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962115 -125.41861 -125.41861 235.394 19.48581 -16.170527 702.8667 -125.41861 0 962200 -125.433 -125.433 -3.8833918 -9.9723416 -4.7528639 3.07503 -125.433 0 962300 -125.43328 -125.43328 -0.06960636 0.6771747 -0.044821743 -0.84117204 -125.43328 0 962400 -125.43329 -125.43329 -0.14192969 -0.14602463 0.29608625 -0.57585069 -125.43329 0 962500 -125.43329 -125.43329 0.013559785 0.054828548 -0.023429547 0.0092803539 -125.43329 0 962600 -125.43329 -125.43329 0.006568435 0.0094934109 0.014694999 -0.0044831044 -125.43329 0 962700 -125.43329 -125.43329 0.007046795 -0.0041757201 0.0057645113 0.019551594 -125.43329 0 962800 -125.43329 -125.43329 0.012765081 0.013764127 0.019137253 0.0053938621 -125.43329 0 962900 -125.43329 -125.43329 -8.8189275e-05 -0.00010225256 -9.8552981e-05 -6.3762283e-05 -125.43329 0 963000 -125.43329 -125.43329 -7.0093574e-08 -7.3387072e-08 -3.677192e-08 -1.0012173e-07 -125.43329 0 963035 -125.43329 -125.43329 4.8165709e-09 2.8382296e-09 -4.6852924e-09 1.6296776e-08 -125.43329 0 Loop time of 2.45226 on 1 procs for 920 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 = -125.418609104 -125.433286617 -125.433286617 Force two-norm initial, final = 1.77869 4.38326e-11 Force max component initial, final = 1.73489 4.02228e-11 Final line search alpha, max atom move = 1 4.02228e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.926 | 1.926 | 1.926 | 0.0 | 78.54 Neigh | 0.19428 | 0.19428 | 0.19428 | 0.0 | 7.92 Comm | 0.067339 | 0.067339 | 0.067339 | 0.0 | 2.75 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.04 Other | | 0.2634 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963035 -125.32708 -125.32708 219.71644 1.0931327 -7.033627 665.08981 -125.32708 0 963100 -125.33953 -125.33953 -31.785234 -61.341036 51.357608 -85.372274 -125.33953 0 963200 -125.33998 -125.33998 -1.4423739 -1.2516807 -1.1378563 -1.9375848 -125.33998 0 963300 -125.33999 -125.33999 0.012489498 -0.69295313 0.47136836 0.25905326 -125.33999 0 963400 -125.33999 -125.33999 -0.88824357 -1.1413063 -0.63504899 -0.88837546 -125.33999 0 963500 -125.33999 -125.33999 0.23692846 0.24157007 0.12951752 0.33969779 -125.33999 0 963600 -125.33999 -125.33999 0.0048990172 0.0009595951 0.018073104 -0.0043356481 -125.33999 0 963700 -125.33999 -125.33999 -0.0034478398 -0.0049740696 -0.04969987 0.044330421 -125.33999 0 963800 -125.33999 -125.33999 -0.00038619853 0.00048399292 -0.00028955343 -0.0013530351 -125.33999 0 963900 -125.33999 -125.33999 1.0482404e-05 -2.3018193e-05 1.2280369e-05 4.2185036e-05 -125.33999 0 964000 -125.33999 -125.33999 -1.2225669e-07 -2.390056e-07 -8.4860178e-08 -4.2904296e-08 -125.33999 0 964076 -125.33999 -125.33999 -1.4847039e-09 -1.0585776e-09 -1.4788328e-09 -1.9167013e-09 -125.33999 0 Loop time of 2.33106 on 1 procs for 1041 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 = -125.327080353 -125.339992418 -125.339992418 Force two-norm initial, final = 1.68175 8.12888e-12 Force max component initial, final = 1.64268 4.73379e-12 Final line search alpha, max atom move = 1 4.73379e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7877 | 1.7877 | 1.7877 | 0.0 | 76.69 Neigh | 0.14757 | 0.14757 | 0.14757 | 0.0 | 6.33 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 6.54 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.05 Other | | 0.2418 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 135 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 : 964076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964076 -125.24649 -125.24649 197.28192 -11.432437 -2.0241928 605.30238 -125.24649 0 964100 -125.25586 -125.25586 32.81926 -10.876747 10.406167 98.92836 -125.25586 0 964200 -125.25711 -125.25711 -0.66512272 -1.0734665 -0.60321606 -0.31868562 -125.25711 0 964300 -125.25712 -125.25712 -0.016867287 -0.40274847 -0.44752159 0.79966819 -125.25712 0 964400 -125.25712 -125.25712 0.071490452 0.13297102 -0.13389296 0.21539331 -125.25712 0 964500 -125.25712 -125.25712 -0.11054033 0.013550837 -0.20464035 -0.14053147 -125.25712 0 964600 -125.25712 -125.25712 -0.0098449723 0.0011882465 -0.012575731 -0.018147432 -125.25712 0 964700 -125.25712 -125.25712 -0.0023838821 -0.0036512319 -0.00071574892 -0.0027846656 -125.25712 0 964800 -125.25712 -125.25712 -8.1893378e-05 1.6021445e-05 -0.00016636889 -9.5332693e-05 -125.25712 0 964900 -125.25712 -125.25712 1.1766104e-06 1.1870221e-06 2.0889493e-06 2.5385974e-07 -125.25712 0 965000 -125.25712 -125.25712 -7.3735099e-10 4.4288679e-09 -4.2957802e-09 -2.3451407e-09 -125.25712 0 965058 -125.25712 -125.25712 -3.0680687e-11 1.7288865e-10 -5.7386538e-10 3.0893467e-10 -125.25712 0 Loop time of 2.84133 on 1 procs for 982 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 = -125.246489599 -125.257122229 -125.257122229 Force two-norm initial, final = 1.53039 3.48948e-12 Force max component initial, final = 1.49592 1.41895e-12 Final line search alpha, max atom move = 1 1.41895e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2692 | 2.2692 | 2.2692 | 0.0 | 79.86 Neigh | 0.17503 | 0.17503 | 0.17503 | 0.0 | 6.16 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 3.84 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.04 Other | | 0.2867 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965058 -125.25081 -125.25081 13.446366 3.2041346 -4.9636207 42.098585 -125.25081 0 965100 -125.25087 -125.25087 1.1497666 -0.62569308 1.5557483 2.5192445 -125.25087 0 965200 -125.25087 -125.25087 -0.26812556 -0.48525426 0.44586056 -0.76498298 -125.25087 0 965300 -125.25087 -125.25087 0.084870277 0.040764241 0.068597584 0.14524901 -125.25087 0 965400 -125.25087 -125.25087 0.012776753 0.032409632 0.0071127907 -0.001192164 -125.25087 0 965500 -125.25087 -125.25087 0.0014027157 0.0012688372 0.0013196653 0.0016196444 -125.25087 0 965501 -125.25087 -125.25087 -2.6085082e-05 -0.00016911487 -0.00022415275 0.00031501237 -125.25087 0 Loop time of 1.17506 on 1 procs for 443 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 = -125.25081325 -125.250871717 -125.250871717 Force two-norm initial, final = 0.10742 1.10337e-06 Force max component initial, final = 0.1041 7.78953e-07 Final line search alpha, max atom move = 1 7.78953e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94787 | 0.94787 | 0.94787 | 0.0 | 80.67 Neigh | 0.039416 | 0.039416 | 0.039416 | 0.0 | 3.35 Comm | 0.049374 | 0.049374 | 0.049374 | 0.0 | 4.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.04 Other | | 0.1379 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 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 : 965501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965501 -125.17106 -125.17106 171.52114 -18.98895 -0.5939973 534.14637 -125.17106 0 965600 -125.17922 -125.17922 -9.5566574 -4.6362963 -16.942453 -7.0912227 -125.17922 0 965700 -125.17932 -125.17932 1.5674848 3.3803384 2.3246802 -1.0025641 -125.17932 0 965800 -125.17932 -125.17932 -0.22756566 -0.65446519 0.63935414 -0.66758592 -125.17932 0 965900 -125.17932 -125.17932 0.044010028 0.059114821 -0.020642185 0.093557449 -125.17932 0 966000 -125.17932 -125.17932 -0.0095514166 0.027917018 0.029302337 -0.085873605 -125.17932 0 966100 -125.17932 -125.17932 -0.0075011842 -0.025291096 -0.023023549 0.025811092 -125.17932 0 966200 -125.17932 -125.17932 0.040490641 0.070665642 0.025364662 0.025441619 -125.17932 0 966300 -125.17932 -125.17932 -5.418325e-05 -7.591155e-05 -2.2900295e-05 -6.3737905e-05 -125.17932 0 966400 -125.17932 -125.17932 1.1628457e-06 3.3467103e-07 5.5791211e-07 2.5959539e-06 -125.17932 0 966500 -125.17932 -125.17932 2.6736823e-09 1.2602557e-09 1.0173668e-08 -3.4128771e-09 -125.17932 0 966541 -125.17932 -125.17932 -1.443319e-09 -6.8963175e-10 -8.3872219e-10 -2.8016032e-09 -125.17932 0 Loop time of 2.74051 on 1 procs for 1040 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 = -125.171060533 -125.17931809 -125.17931809 Force two-norm initial, final = 1.35085 8.72657e-12 Force max component initial, final = 1.32088 6.92798e-12 Final line search alpha, max atom move = 1 6.92798e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1198 | 2.1198 | 2.1198 | 0.0 | 77.35 Neigh | 0.26972 | 0.26972 | 0.26972 | 0.0 | 9.84 Comm | 0.090362 | 0.090362 | 0.090362 | 0.0 | 3.30 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.04 Other | | 0.2593 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48584 ave 48584 max 48584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48584 Ave neighs/atom = 418.828 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966541 -125.11287 -125.11287 143.60812 -24.520526 0.90387936 454.44101 -125.11287 0 966600 -125.11873 -125.11873 -9.8349635 -11.662595 -25.07209 7.2297942 -125.11873 0 966700 -125.11892 -125.11892 0.70769985 0.80713537 0.46288907 0.8530751 -125.11892 0 966800 -125.11892 -125.11892 0.021715984 0.035919555 0.026942264 0.0022861322 -125.11892 0 966900 -125.11892 -125.11892 0.010754287 0.014616835 0.0043854527 0.013260573 -125.11892 0 966982 -125.11892 -125.11892 0.00019046028 0.0025663943 0.00014894277 -0.0021439563 -125.11892 0 Loop time of 1.38597 on 1 procs for 441 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.112872942 -125.118923316 -125.118923316 Force two-norm initial, final = 1.15029 1.05837e-05 Force max component initial, final = 1.12436 6.35284e-06 Final line search alpha, max atom move = 1 6.35284e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 73.69 Neigh | 0.22083 | 0.22083 | 0.22083 | 0.0 | 15.93 Comm | 0.054218 | 0.054218 | 0.054218 | 0.0 | 3.91 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.08908 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966982 -125.06498 -125.06498 116.70569 -26.71191 0.54404819 376.28492 -125.06498 0 967000 -125.06857 -125.06857 -7.6296134 0.9234759 -0.64675375 -23.165562 -125.06857 0 967100 -125.06917 -125.06917 5.7450242 2.1686792 9.8937174 5.1726761 -125.06917 0 967200 -125.06918 -125.06918 -0.23519439 -0.12950416 -0.22276327 -0.35331575 -125.06918 0 967300 -125.06918 -125.06918 -0.027537892 -0.023632998 -0.069040983 0.010060307 -125.06918 0 967400 -125.06918 -125.06918 0.079329365 0.11822267 0.05116902 0.068596403 -125.06918 0 967500 -125.06918 -125.06918 0.011565793 -0.0022185824 0.0056586235 0.031257337 -125.06918 0 967600 -125.06918 -125.06918 0.00017598439 -0.0025415861 -0.0040240628 0.007093602 -125.06918 0 967604 -125.06918 -125.06918 0.0012405061 -0.0035473463 -0.010359279 0.017628144 -125.06918 0 Loop time of 1.88708 on 1 procs for 622 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 = -125.064979631 -125.069177905 -125.069177905 Force two-norm initial, final = 0.95346 5.15528e-05 Force max component initial, final = 0.931407 4.36344e-05 Final line search alpha, max atom move = 1 4.36344e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3665 | 1.3665 | 1.3665 | 0.0 | 72.41 Neigh | 0.21035 | 0.21035 | 0.21035 | 0.0 | 11.15 Comm | 0.082345 | 0.082345 | 0.082345 | 0.0 | 4.36 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.011936 | 0.011936 | 0.011936 | 0.0 | 0.63 Other | | 0.2157 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967604 -125.02683 -125.02683 93.158008 -24.066873 2.546988 300.99391 -125.02683 0 967700 -125.02954 -125.02954 0.63875421 0.92746568 4.2563139 -3.267517 -125.02954 0 967800 -125.02956 -125.02956 -0.03572873 -0.21343328 -0.57678313 0.68303022 -125.02956 0 967900 -125.02956 -125.02956 0.31372258 0.13466612 0.10826623 0.6982354 -125.02956 0 968000 -125.02956 -125.02956 0.035848392 -0.003535317 -0.03686995 0.14795044 -125.02956 0 968100 -125.02956 -125.02956 -0.019983557 -0.03330112 -0.088586644 0.061937094 -125.02956 0 968200 -125.02956 -125.02956 -0.041029515 -0.043589092 -0.060450374 -0.019049077 -125.02956 0 968300 -125.02956 -125.02956 -0.00055525197 0.0029238452 0.047815203 -0.052404804 -125.02956 0 968400 -125.02956 -125.02956 0.012516206 0.022055496 0.005361863 0.010131258 -125.02956 0 968450 -125.02956 -125.02956 0.00012131104 6.5743723e-05 0.0002073862 9.0803205e-05 -125.02956 0 Loop time of 2.56153 on 1 procs for 846 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 = -125.02683493 -125.029556411 -125.029556411 Force two-norm initial, final = 0.763209 7.47317e-07 Force max component initial, final = 0.745324 5.13673e-07 Final line search alpha, max atom move = 1 5.13673e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8816 | 1.8816 | 1.8816 | 0.0 | 73.45 Neigh | 0.25887 | 0.25887 | 0.25887 | 0.0 | 10.11 Comm | 0.099279 | 0.099279 | 0.099279 | 0.0 | 3.88 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.3207 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 120 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 : 968450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968450 -124.99789 -124.99789 70.98926 -17.932294 2.0736256 228.82645 -124.99789 0 968500 -124.99938 -124.99938 -3.9879378 -6.8480225 -4.9548724 -0.16091857 -124.99938 0 968600 -124.99948 -124.99948 -1.2578011 -1.0870989 -1.8277519 -0.85855257 -124.99948 0 968700 -124.99948 -124.99948 0.2248248 0.27565202 -0.53617626 0.93499865 -124.99948 0 968800 -124.99948 -124.99948 0.00054074741 -0.0010688543 0.0016053427 0.0010857538 -124.99948 0 968900 -124.99948 -124.99948 2.629544e-05 -0.00012394737 0.00038310544 -0.00018027175 -124.99948 0 969000 -124.99948 -124.99948 3.2215527e-06 9.1291162e-06 -6.3469723e-06 6.8825143e-06 -124.99948 0 969100 -124.99948 -124.99948 9.1573537e-07 1.6077451e-05 2.1724053e-06 -1.550265e-05 -124.99948 0 969200 -124.99948 -124.99948 9.8968802e-08 1.1141271e-07 1.8769599e-07 -2.2022955e-09 -124.99948 0 969300 -124.99948 -124.99948 1.0541373e-09 3.1492349e-10 3.9035057e-09 -1.0560173e-09 -124.99948 0 969340 -124.99948 -124.99948 3.3136748e-09 8.0551327e-10 4.0797344e-09 5.0557767e-09 -124.99948 0 Loop time of 2.41434 on 1 procs for 890 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 = -124.997886597 -124.999479277 -124.999479277 Force two-norm initial, final = 0.580126 1.67259e-11 Force max component initial, final = 0.566798 1.25231e-11 Final line search alpha, max atom move = 1 1.25231e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7996 | 1.7996 | 1.7996 | 0.0 | 74.54 Neigh | 0.29143 | 0.29143 | 0.29143 | 0.0 | 12.07 Comm | 0.076056 | 0.076056 | 0.076056 | 0.0 | 3.15 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.04 Other | | 0.246 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 126 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 : 969340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969340 -124.97772 -124.97772 47.171876 -15.529684 0.15431421 156.891 -124.97772 0 969400 -124.97847 -124.97847 -2.6471143 -4.3071677 -0.79583439 -2.8383407 -124.97847 0 969500 -124.97849 -124.97849 0.63793676 0.92750075 0.4936693 0.49264023 -124.97849 0 969600 -124.97849 -124.97849 0.31861005 0.8851026 0.12892192 -0.058194364 -124.97849 0 969700 -124.97849 -124.97849 -0.072991272 -0.75184566 -0.71995257 1.2528244 -124.97849 0 969800 -124.97849 -124.97849 0.01410282 0.10751074 -0.07943163 0.014229354 -124.97849 0 969900 -124.97849 -124.97849 0.0048422601 0.0055394177 0.0030325919 0.0059547708 -124.97849 0 970000 -124.97849 -124.97849 0.00027312772 0.00059768009 -0.0010849854 0.0013066885 -124.97849 0 970100 -124.97849 -124.97849 0.0027893632 0.0032978802 0.0019029129 0.0031672963 -124.97849 0 970200 -124.97849 -124.97849 1.1278848e-07 1.2144202e-07 1.1583677e-07 1.0108665e-07 -124.97849 0 970300 -124.97849 -124.97849 -1.467059e-08 1.194475e-08 -1.7588e-08 -3.8368519e-08 -124.97849 0 970374 -124.97849 -124.97849 2.0188217e-09 5.3989731e-09 -6.3877836e-10 1.2962703e-09 -124.97849 0 Loop time of 2.5753 on 1 procs for 1034 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 = -124.977717725 -124.978489375 -124.978489375 Force two-norm initial, final = 0.398599 1.42449e-11 Force max component initial, final = 0.38871 1.33788e-11 Final line search alpha, max atom move = 1 1.33788e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0871 | 2.0871 | 2.0871 | 0.0 | 81.04 Neigh | 0.15469 | 0.15469 | 0.15469 | 0.0 | 6.01 Comm | 0.076751 | 0.076751 | 0.076751 | 0.0 | 2.98 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.05 Other | | 0.2553 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970374 -124.96609 -124.96609 26.811556 -8.3199167 -0.54517386 89.299757 -124.96609 0 970400 -124.96632 -124.96632 7.023516 23.344295 -4.2974903 2.0237429 -124.96632 0 970500 -124.96635 -124.96635 -0.53848176 -1.4401805 1.5697237 -1.7449884 -124.96635 0 970600 -124.96635 -124.96635 0.00094857045 0.0074609605 -0.004085746 -0.00052950317 -124.96635 0 970700 -124.96635 -124.96635 -0.0031116595 0.0025044002 -0.003975662 -0.0078637169 -124.96635 0 970800 -124.96635 -124.96635 -0.025064499 -0.021144236 -0.023110922 -0.03093834 -124.96635 0 970900 -124.96635 -124.96635 -0.0005312348 0.00015922757 7.0643553e-06 -0.0017599963 -124.96635 0 971000 -124.96635 -124.96635 -8.7959767e-06 0.00012259594 -0.00012550634 -2.3477532e-05 -124.96635 0 971100 -124.96635 -124.96635 -4.6899904e-07 -1.9138015e-06 1.117545e-06 -6.1074062e-07 -124.96635 0 971200 -124.96635 -124.96635 -1.7572329e-08 -3.9604288e-08 -2.1955626e-09 -1.0917137e-08 -124.96635 0 971254 -124.96635 -124.96635 5.020734e-10 3.3298285e-10 3.106421e-10 8.6259524e-10 -124.96635 0 Loop time of 2.60333 on 1 procs for 880 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.966088954 -124.966347486 -124.966347486 Force two-norm initial, final = 0.226877 4.46871e-12 Force max component initial, final = 0.221284 2.13751e-12 Final line search alpha, max atom move = 1 2.13751e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0782 | 2.0782 | 2.0782 | 0.0 | 79.83 Neigh | 0.15213 | 0.15213 | 0.15213 | 0.0 | 5.84 Comm | 0.086595 | 0.086595 | 0.086595 | 0.0 | 3.33 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.04 Other | | 0.2852 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 971254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971254 -124.96277 -124.96277 8.9644217 0.42815815 -0.76861475 27.233722 -124.96277 0 971300 -124.9628 -124.9628 0.072834701 -0.4217718 0.51343229 0.12684362 -124.9628 0 971400 -124.9628 -124.9628 -0.061755595 -0.084711434 -0.20277523 0.10221988 -124.9628 0 971500 -124.9628 -124.9628 0.0099957533 -0.064439605 0.067038309 0.027388556 -124.9628 0 971600 -124.9628 -124.9628 -0.0061688084 0.028738013 0.038565082 -0.085809521 -124.9628 0 971700 -124.9628 -124.9628 -0.0034846508 -0.028432958 0.0084117303 0.0095672751 -124.9628 0 971800 -124.9628 -124.9628 -0.0021559802 0.002507912 -0.00027646123 -0.0086993912 -124.9628 0 971900 -124.9628 -124.9628 -0.00027763883 -0.0019634695 0.001014166 0.00011638695 -124.9628 0 971909 -124.9628 -124.9628 0.00018303699 0.00039813001 5.0624621e-06 0.00014591849 -124.9628 0 Loop time of 1.02522 on 1 procs for 655 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 = -124.962773524 -124.962796786 -124.962796786 Force two-norm initial, final = 0.0688354 1.88907e-06 Force max component initial, final = 0.0674915 9.86688e-07 Final line search alpha, max atom move = 1 9.86688e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83727 | 0.83727 | 0.83727 | 0.0 | 81.67 Neigh | 0.036843 | 0.036843 | 0.036843 | 0.0 | 3.59 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 3.27 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.1167 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 971909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971909 -124.96769 -124.96769 -11.133073 3.1337833 -0.17495386 -36.358048 -124.96769 0 972000 -124.96774 -124.96774 0.13739695 0.15754477 0.082674408 0.17197167 -124.96774 0 972100 -124.96774 -124.96774 -0.21375823 -0.1252294 -0.20027716 -0.31576813 -124.96774 0 972200 -124.96774 -124.96774 -0.04533059 -0.036119065 -0.043798711 -0.056073994 -124.96774 0 972300 -124.96774 -124.96774 0.0020763425 0.00065498399 0.0020990928 0.0034749506 -124.96774 0 972329 -124.96774 -124.96774 -0.0082089416 -0.016604614 -0.0017242217 -0.0062979894 -124.96774 0 Loop time of 0.806153 on 1 procs for 420 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 = -124.967693229 -124.967736255 -124.967736255 Force two-norm initial, final = 0.0922347 4.46405e-05 Force max component initial, final = 0.0901066 4.11496e-05 Final line search alpha, max atom move = 1 4.11496e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.645 | 0.645 | 0.645 | 0.0 | 80.01 Neigh | 0.028378 | 0.028378 | 0.028378 | 0.0 | 3.52 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 2.66 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.05 Other | | 0.1108 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 972329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972329 -124.98091 -124.98091 -30.019827 8.4057382 -1.7810852 -96.684133 -124.98091 0 972400 -124.98122 -124.98122 -0.48687554 1.6918918 -0.82096527 -2.3315531 -124.98122 0 972500 -124.98123 -124.98123 0.53418645 0.86306072 0.89527595 -0.15577732 -124.98123 0 972600 -124.98123 -124.98123 -0.42982022 -0.35955904 -0.50629662 -0.42360501 -124.98123 0 972700 -124.98123 -124.98123 0.0023982804 -0.0068861779 0.02303883 -0.0089578112 -124.98123 0 972800 -124.98123 -124.98123 -0.00014385158 -0.00099309028 0.0017714398 -0.0012099042 -124.98123 0 972900 -124.98123 -124.98123 -5.511043e-05 -0.0004721478 0.00048736044 -0.00018054393 -124.98123 0 973000 -124.98123 -124.98123 -3.1746219e-05 -3.8907657e-05 -2.8293899e-05 -2.8037103e-05 -124.98123 0 973100 -124.98123 -124.98123 -6.7564372e-08 -1.1370104e-07 -5.104843e-08 -3.794365e-08 -124.98123 0 973200 -124.98123 -124.98123 1.1139207e-08 1.5552997e-08 1.0697779e-08 7.1668438e-09 -124.98123 0 973240 -124.98123 -124.98123 6.4798151e-10 4.5589525e-09 2.0239141e-09 -4.638922e-09 -124.98123 0 Loop time of 1.57764 on 1 procs for 911 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 = -124.980913829 -124.98122972 -124.98122972 Force two-norm initial, final = 0.245443 1.72235e-11 Force max component initial, final = 0.239604 1.14962e-11 Final line search alpha, max atom move = 1 1.14962e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 81.18 Neigh | 0.078988 | 0.078988 | 0.078988 | 0.0 | 5.01 Comm | 0.075522 | 0.075522 | 0.075522 | 0.0 | 4.79 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.06 Other | | 0.1411 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973240 -125.00276 -125.00276 -47.553916 13.487919 0.28504859 -156.43471 -125.00276 0 973300 -125.00357 -125.00357 -2.4543777 -1.7131838 -3.3546198 -2.2953295 -125.00357 0 973400 -125.00359 -125.00359 0.11167833 0.74414546 -1.6665749 1.2574644 -125.00359 0 973500 -125.0036 -125.0036 -0.080044308 -1.6308031 0.74301554 0.64765466 -125.0036 0 973600 -125.0036 -125.0036 -0.11037725 -0.10098011 -0.1252274 -0.10492425 -125.0036 0 973700 -125.0036 -125.0036 0.084099027 0.20949258 0.19800279 -0.15519829 -125.0036 0 973800 -125.0036 -125.0036 0.047944818 0.032978546 0.079101716 0.031754193 -125.0036 0 973900 -125.0036 -125.0036 0.023082658 0.079432082 -0.010352597 0.00016848793 -125.0036 0 974000 -125.0036 -125.0036 0.0017298997 0.0009355256 0.00046033193 0.0037938416 -125.0036 0 974100 -125.0036 -125.0036 0.00082195287 0.0057904323 -0.0015936904 -0.0017308833 -125.0036 0 974200 -125.0036 -125.0036 -6.0361834e-05 -0.00012416041 0.00032553235 -0.00038245744 -125.0036 0 974300 -125.0036 -125.0036 -1.9605738e-07 4.8898874e-06 1.6207852e-05 -2.1685911e-05 -125.0036 0 974400 -125.0036 -125.0036 1.3578283e-08 -4.2011942e-10 4.3184178e-08 -2.0292103e-09 -125.0036 0 974474 -125.0036 -125.0036 -5.5330431e-09 -6.0142721e-09 -5.1266331e-09 -5.4582241e-09 -125.0036 0 Loop time of 3.61269 on 1 procs for 1234 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.002756437 -125.003596652 -125.003596652 Force two-norm initial, final = 0.397004 2.4629e-11 Force max component initial, final = 0.387635 1.49001e-11 Final line search alpha, max atom move = 1 1.49001e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9088 | 2.9088 | 2.9088 | 0.0 | 80.52 Neigh | 0.10011 | 0.10011 | 0.10011 | 0.0 | 2.77 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 3.63 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.04 Other | | 0.4707 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 974474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974474 -125.0335 -125.0335 -68.725106 16.018621 -3.6802181 -218.51372 -125.0335 0 974500 -125.03492 -125.03492 -7.9895274 7.7411015 3.9748301 -35.684514 -125.03492 0 974600 -125.03514 -125.03514 2.138079 3.2871926 2.2845005 0.84254394 -125.03514 0 974700 -125.03514 -125.03514 -0.12309616 0.085417411 -0.49209934 0.037393451 -125.03514 0 974800 -125.03514 -125.03514 0.48127318 0.93934899 -0.38560763 0.89007817 -125.03514 0 974900 -125.03514 -125.03514 -0.071848206 -0.042694672 -0.02323578 -0.14961417 -125.03514 0 975000 -125.03514 -125.03514 0.00073509562 0.0013901372 -0.00022032813 0.0010354778 -125.03514 0 975100 -125.03514 -125.03514 8.6832387e-05 -0.00035395937 -0.00019003199 0.00080448852 -125.03514 0 975200 -125.03514 -125.03514 2.287984e-05 -0.00010691455 -0.000102487 0.00027804107 -125.03514 0 975300 -125.03514 -125.03514 5.0608407e-08 -6.9483466e-08 2.8228183e-08 1.930805e-07 -125.03514 0 975312 -125.03514 -125.03514 -9.6303287e-10 -1.6699744e-08 2.1102867e-08 -7.2922209e-09 -125.03514 0 Loop time of 2.00087 on 1 procs for 838 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 = -125.033499128 -125.035143913 -125.035143913 Force two-norm initial, final = 0.553803 9.12401e-11 Force max component initial, final = 0.541366 5.22703e-11 Final line search alpha, max atom move = 1 5.22703e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 76.11 Neigh | 0.20154 | 0.20154 | 0.20154 | 0.0 | 10.07 Comm | 0.094485 | 0.094485 | 0.094485 | 0.0 | 4.72 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.05 Other | | 0.1809 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 116 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 : 975312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975312 -125.07359 -125.07359 -85.90517 20.450611 -1.9094409 -276.25668 -125.07359 0 975400 -125.07624 -125.07624 3.2519895 5.8027878 10.302935 -6.3497545 -125.07624 0 975500 -125.07629 -125.07629 0.018560779 0.043366786 0.044544698 -0.032229146 -125.07629 0 975600 -125.07629 -125.07629 0.2602973 0.086830412 0.31677006 0.37729142 -125.07629 0 975700 -125.07629 -125.07629 0.06424639 0.037944968 0.092057159 0.062737044 -125.07629 0 975800 -125.07629 -125.07629 0.048936981 0.02738139 0.092094014 0.027335539 -125.07629 0 975900 -125.07629 -125.07629 0.027904127 0.049047481 0.007660699 0.027004202 -125.07629 0 976000 -125.07629 -125.07629 0.044134805 0.0088132862 0.090714658 0.032876471 -125.07629 0 976100 -125.07629 -125.07629 0.00040588898 0.0021167005 5.7161788e-05 -0.00095619531 -125.07629 0 976200 -125.07629 -125.07629 -0.0012175798 -0.0018183123 -0.0012482418 -0.00058618532 -125.07629 0 976300 -125.07629 -125.07629 -0.00015166205 -2.5342362e-05 -0.00014475114 -0.00028489264 -125.07629 0 976400 -125.07629 -125.07629 -0.00012108642 -0.00011788585 -0.00012569638 -0.00011967702 -125.07629 0 976500 -125.07629 -125.07629 -1.2132914e-08 -2.0588865e-08 -5.2699774e-08 3.6889898e-08 -125.07629 0 976571 -125.07629 -125.07629 1.9143394e-09 8.0505007e-10 2.9989085e-10 4.6380774e-09 -125.07629 0 Loop time of 3.02609 on 1 procs for 1259 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 = -125.073593556 -125.076290514 -125.076290514 Force two-norm initial, final = 0.700191 1.20268e-11 Force max component initial, final = 0.684248 1.14878e-11 Final line search alpha, max atom move = 1 1.14878e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5336 | 2.5336 | 2.5336 | 0.0 | 83.73 Neigh | 0.12104 | 0.12104 | 0.12104 | 0.0 | 4.00 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 3.62 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.05 Other | | 0.2599 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976571 -125.12359 -125.12359 -104.91997 20.653106 -0.67933346 -334.73367 -125.12359 0 976600 -125.1272 -125.1272 7.6137024 -0.90252347 14.609658 9.133973 -125.1272 0 976700 -125.12761 -125.12761 -0.38919842 -0.54175587 -0.52533412 -0.10050527 -125.12761 0 976800 -125.12763 -125.12763 -0.11461162 -0.052642854 -0.23880188 -0.052390126 -125.12763 0 976900 -125.12763 -125.12763 -0.33513349 -0.42877755 0.13177138 -0.7083943 -125.12763 0 977000 -125.12763 -125.12763 -0.16461289 -0.11900161 -0.23116451 -0.14367254 -125.12763 0 977100 -125.12763 -125.12763 0.03296112 0.025405054 0.045049981 0.028428326 -125.12763 0 977200 -125.12763 -125.12763 0.0041261578 0.013601484 -0.00051924295 -0.00070376755 -125.12763 0 977300 -125.12763 -125.12763 0.0018208237 0.0065463924 0.0051157372 -0.0061996584 -125.12763 0 977400 -125.12763 -125.12763 -6.9203269e-06 -6.230282e-06 -6.885849e-06 -7.6448498e-06 -125.12763 0 977500 -125.12763 -125.12763 -1.5512852e-09 -2.4487588e-08 -4.0927589e-09 2.3926492e-08 -125.12763 0 977600 -125.12763 -125.12763 8.8272038e-09 -3.0247081e-09 1.8517539e-08 1.0988781e-08 -125.12763 0 977678 -125.12763 -125.12763 -1.5677933e-10 -5.2175083e-10 2.6666952e-10 -2.1525669e-10 -125.12763 0 Loop time of 2.14427 on 1 procs for 1107 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 = -125.123588149 -125.127628515 -125.127628515 Force two-norm initial, final = 0.84765 1.83342e-12 Force max component initial, final = 0.82882 1.29133e-12 Final line search alpha, max atom move = 1 1.29133e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 77.53 Neigh | 0.18981 | 0.18981 | 0.18981 | 0.0 | 8.85 Comm | 0.08301 | 0.08301 | 0.08301 | 0.0 | 3.87 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.06 Other | | 0.2075 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 115 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 : 977678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977678 -125.18406 -125.18406 -123.63721 20.335543 -0.24857694 -390.99861 -125.18406 0 977700 -125.18904 -125.18904 -66.300879 -116.00865 -25.302518 -57.591469 -125.18904 0 977800 -125.18967 -125.18967 -1.1297334 -0.3207949 0.75839033 -3.8267956 -125.18967 0 977900 -125.18971 -125.18971 -0.74633111 -1.2037127 -0.62076191 -0.41451875 -125.18971 0 978000 -125.18971 -125.18971 -0.13835282 0.059227817 0.048929857 -0.52321614 -125.18971 0 978100 -125.18971 -125.18971 -0.029659014 -0.066691507 0.028315165 -0.050600699 -125.18971 0 978200 -125.18971 -125.18971 -0.0073533983 -0.015016365 0.0084061755 -0.015450005 -125.18971 0 978300 -125.18971 -125.18971 -0.0035056182 -0.0038640446 -0.011648542 0.0049957324 -125.18971 0 978400 -125.18971 -125.18971 -3.1197705e-05 0.00068690942 -0.00080937662 2.8874088e-05 -125.18971 0 978500 -125.18971 -125.18971 -4.7697815e-08 -4.1083503e-08 -2.059887e-08 -8.1411074e-08 -125.18971 0 978600 -125.18971 -125.18971 -1.9932379e-08 -2.469164e-08 5.1101088e-09 -4.0215606e-08 -125.18971 0 978620 -125.18971 -125.18971 -1.6318911e-08 3.9002565e-08 -2.4956479e-08 -6.3002818e-08 -125.18971 0 Loop time of 2.07449 on 1 procs for 942 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 = -125.184060972 -125.18970997 -125.18970997 Force two-norm initial, final = 0.989651 1.94742e-10 Force max component initial, final = 0.967756 1.55938e-10 Final line search alpha, max atom move = 1 1.55938e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5789 | 1.5789 | 1.5789 | 0.0 | 76.11 Neigh | 0.19519 | 0.19519 | 0.19519 | 0.0 | 9.41 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 5.06 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.1942 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 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 : 978620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978620 -125.25547 -125.25547 -143.4022 15.227478 0.29611264 -445.73019 -125.25547 0 978700 -125.26286 -125.26286 1.1394757 6.8776717 -4.9837318 1.5244872 -125.26286 0 978800 -125.26298 -125.26298 -0.18241458 1.093892 -2.1592527 0.51811693 -125.26298 0 978900 -125.26298 -125.26298 0.27485071 0.77677073 0.21740405 -0.16962266 -125.26298 0 979000 -125.26298 -125.26298 0.00090328685 0.0020592375 0.0038650059 -0.0032143828 -125.26298 0 979100 -125.26298 -125.26298 0.00027952208 0.00068319226 0.00060557497 -0.00045020098 -125.26298 0 979200 -125.26298 -125.26298 1.5193928e-05 -8.8189532e-05 0.00017793914 -4.4167824e-05 -125.26298 0 979300 -125.26298 -125.26298 -9.5681111e-07 7.4729305e-06 7.225167e-06 -1.7568531e-05 -125.26298 0 979400 -125.26298 -125.26298 -3.4153663e-09 -3.1564089e-07 2.4563051e-07 5.9764286e-08 -125.26298 0 979491 -125.26298 -125.26298 7.5323992e-09 6.0129275e-09 2.5935968e-08 -9.3516978e-09 -125.26298 0 Loop time of 1.53643 on 1 procs for 871 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 = -125.255470316 -125.262979512 -125.262979512 Force two-norm initial, final = 1.12732 6.99941e-11 Force max component initial, final = 1.10272 6.41347e-11 Final line search alpha, max atom move = 1 6.41347e-11 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 79.36 Neigh | 0.11716 | 0.11716 | 0.11716 | 0.0 | 7.63 Comm | 0.060727 | 0.060727 | 0.060727 | 0.0 | 3.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1381 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48591 ave 48591 max 48591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48591 Ave neighs/atom = 418.888 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 : 979491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979491 -125.33801 -125.33801 -163.1808 7.0399319 2.7461164 -499.32846 -125.33801 0 979500 -125.3445 -125.3445 -18.192608 70.55535 89.983531 -215.1167 -125.3445 0 979600 -125.34741 -125.34741 -3.3658183 -23.120768 24.093558 -11.070245 -125.34741 0 979700 -125.34754 -125.34754 -0.89573979 -1.021798 -0.57881867 -1.0866027 -125.34754 0 979800 -125.34755 -125.34755 -0.05632572 0.071047065 -0.061087048 -0.17893718 -125.34755 0 979900 -125.34755 -125.34755 0.017278305 0.011038354 0.02212498 0.01867158 -125.34755 0 979942 -125.34755 -125.34755 -0.0023386238 -0.0022504092 -0.0026240464 -0.002141416 -125.34755 0 Loop time of 1.40924 on 1 procs for 451 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 = -125.338008932 -125.347550587 -125.347550587 Force two-norm initial, final = 1.26194 1.24401e-05 Force max component initial, final = 1.23467 6.48501e-06 Final line search alpha, max atom move = 1 6.48501e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 73.47 Neigh | 0.22411 | 0.22411 | 0.22411 | 0.0 | 15.90 Comm | 0.034096 | 0.034096 | 0.034096 | 0.0 | 2.42 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.04 Other | | 0.115 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979942 -125.4312 -125.4312 -177.62821 -4.0975909 7.0511049 -535.83815 -125.4312 0 980000 -125.44208 -125.44208 -2.9364129 -25.822674 6.3893925 10.624043 -125.44208 0 980100 -125.44256 -125.44256 -1.5233398 -1.505586 -1.5644325 -1.500001 -125.44256 0 980200 -125.44259 -125.44259 1.098089 -0.16663246 0.95242037 2.5084792 -125.44259 0 980300 -125.44259 -125.44259 1.1958403 -3.2096524 2.7128727 4.0843007 -125.44259 0 980400 -125.4426 -125.4426 -0.11648986 -0.31688475 0.026360465 -0.058945297 -125.4426 0 980500 -125.4426 -125.4426 0.083330534 0.065574435 0.061304952 0.12311222 -125.4426 0 980600 -125.4426 -125.4426 -0.0012074234 -0.014911373 -0.014048729 0.025337832 -125.4426 0 980700 -125.4426 -125.4426 0.0053173058 0.0082252134 0.0015978593 0.0061288446 -125.4426 0 980800 -125.4426 -125.4426 0.0018110289 0.002624242 0.0035245347 -0.00071569001 -125.4426 0 980856 -125.4426 -125.4426 0.019389454 0.017837023 0.026606376 0.013724963 -125.4426 0 Loop time of 1.67529 on 1 procs for 914 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 = -125.431201428 -125.442597234 -125.442597234 Force two-norm initial, final = 1.35477 8.66756e-05 Force max component initial, final = 1.32418 6.57139e-05 Final line search alpha, max atom move = 1 6.57139e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 73.13 Neigh | 0.26489 | 0.26489 | 0.26489 | 0.0 | 15.81 Comm | 0.055302 | 0.055302 | 0.055302 | 0.0 | 3.30 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.05 Other | | 0.1289 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980856 -125.53294 -125.53294 -189.96379 -22.455219 13.585736 -561.02187 -125.53294 0 980900 -125.54503 -125.54503 -6.6185053 -55.511482 -15.918813 51.57478 -125.54503 0 981000 -125.54565 -125.54565 -10.428821 -23.664105 -1.5879293 -6.0344284 -125.54565 0 981100 -125.54573 -125.54573 -0.056993471 0.075805906 -0.028374049 -0.21841227 -125.54573 0 981200 -125.54573 -125.54573 0.03378219 0.075872979 -0.16310518 0.18857877 -125.54573 0 981300 -125.54573 -125.54573 -0.029060547 -0.001132833 0.00037073408 -0.086419543 -125.54573 0 981400 -125.54573 -125.54573 0.0022009683 0.00040348445 0.0063174078 -0.00011798748 -125.54573 0 981500 -125.54573 -125.54573 0.00026264863 0.00033413046 0.00011920997 0.00033460547 -125.54573 0 981600 -125.54573 -125.54573 -8.1181215e-06 -5.2879818e-05 3.7734507e-05 -9.2090533e-06 -125.54573 0 981617 -125.54573 -125.54573 4.4828692e-07 -1.7243631e-06 1.6502257e-06 1.4189981e-06 -125.54573 0 Loop time of 1.58457 on 1 procs for 761 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 = -125.532939383 -125.54572971 -125.54572971 Force two-norm initial, final = 1.41991 7.73016e-09 Force max component initial, final = 1.38556 4.25544e-09 Final line search alpha, max atom move = 1 4.25544e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 78.65 Neigh | 0.1533 | 0.1533 | 0.1533 | 0.0 | 9.67 Comm | 0.061687 | 0.061687 | 0.061687 | 0.0 | 3.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.05 Other | | 0.1223 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981617 -125.63897 -125.63897 -195.0503 -44.504168 22.797713 -563.44446 -125.63897 0 981700 -125.65156 -125.65156 19.4666 -25.405975 20.245438 63.560338 -125.65156 0 981800 -125.65202 -125.65202 -6.770336 -7.3089695 -4.7538329 -8.2482057 -125.65202 0 981900 -125.65203 -125.65203 0.31554525 0.48870959 0.51615339 -0.058227242 -125.65203 0 982000 -125.65203 -125.65203 -0.18788707 -0.22362776 -0.036356693 -0.30367676 -125.65203 0 982100 -125.65203 -125.65203 0.405906 0.065934882 0.87244148 0.27934162 -125.65203 0 982200 -125.65203 -125.65203 0.0075220253 0.0070691856 0.011756307 0.0037405828 -125.65203 0 982300 -125.65203 -125.65203 -0.0010289886 -0.0018125762 -0.00080511916 -0.00046927041 -125.65203 0 982391 -125.65203 -125.65203 -2.7263685e-08 -2.3269226e-08 -3.1451493e-08 -2.7070336e-08 -125.65203 0 Loop time of 1.94098 on 1 procs for 774 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 = -125.638968753 -125.652030331 -125.652030331 Force two-norm initial, final = 1.42979 1.37038e-10 Force max component initial, final = 1.39065 7.75795e-11 Final line search alpha, max atom move = 1 7.75795e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 73.34 Neigh | 0.23322 | 0.23322 | 0.23322 | 0.0 | 12.02 Comm | 0.078894 | 0.078894 | 0.078894 | 0.0 | 4.06 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.05 Other | | 0.2042 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 187 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982391 -125.74158 -125.74158 -182.67422 -71.862153 43.790214 -519.95073 -125.74158 0 982400 -125.74923 -125.74923 -40.531097 -8.6930903 3.9545845 -116.85479 -125.74923 0 982500 -125.753 -125.753 7.5917525 22.421153 -11.561575 11.915679 -125.753 0 982600 -125.75303 -125.75303 -0.023454705 0.47244939 0.53526009 -1.0780736 -125.75303 0 982700 -125.75303 -125.75303 1.2273548 0.59573193 0.2240108 2.8623217 -125.75303 0 982800 -125.75303 -125.75303 -0.22144656 -0.42243227 0.26926986 -0.51117727 -125.75303 0 982900 -125.75303 -125.75303 0.016973389 -0.0094520077 0.03722636 0.023145816 -125.75303 0 983000 -125.75303 -125.75303 0.0032687479 -0.0036160752 -0.0015640642 0.014986383 -125.75303 0 983100 -125.75303 -125.75303 0.0023071329 0.0021981309 0.0024210032 0.0023022647 -125.75303 0 983200 -125.75303 -125.75303 9.5759592e-06 9.9694538e-06 9.2047812e-06 9.5536427e-06 -125.75303 0 983300 -125.75303 -125.75303 4.6006194e-08 -7.0581e-07 -8.4560641e-08 9.2838922e-07 -125.75303 0 983400 -125.75303 -125.75303 2.0282333e-10 -8.4589815e-09 2.3721012e-08 -1.4653561e-08 -125.75303 0 983474 -125.75303 -125.75303 1.5486905e-09 -1.9227112e-10 2.0753125e-09 2.76303e-09 -125.75303 0 Loop time of 2.28621 on 1 procs for 1083 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 = -125.74157776 -125.753031325 -125.753031325 Force two-norm initial, final = 1.33152 8.86442e-12 Force max component initial, final = 1.28251 6.81608e-12 Final line search alpha, max atom move = 1 6.81608e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 78.48 Neigh | 0.15844 | 0.15844 | 0.15844 | 0.0 | 6.93 Comm | 0.091422 | 0.091422 | 0.091422 | 0.0 | 4.00 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.05 Other | | 0.2405 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48760 ave 48760 max 48760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48760 Ave neighs/atom = 420.345 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983474 -125.82943 -125.82943 -157.49477 -102.84373 65.89245 -435.53304 -125.82943 0 983500 -125.83631 -125.83631 13.867625 6.0997115 9.048309 26.454853 -125.83631 0 983600 -125.83726 -125.83726 2.8779842 6.2092833 -11.771102 14.195771 -125.83726 0 983700 -125.83728 -125.83728 -0.73885762 0.19374698 -1.9163462 -0.4939736 -125.83728 0 983800 -125.83728 -125.83728 -3.4967274 -3.4189549 -4.0553876 -3.0158398 -125.83728 0 983900 -125.83728 -125.83728 -0.090253369 -0.090445964 -0.11609314 -0.064220998 -125.83728 0 984000 -125.83728 -125.83728 -0.0052820564 -0.009973899 -0.014095545 0.0082232753 -125.83728 0 984100 -125.83728 -125.83728 0.025745132 0.013053564 0.027743956 0.036437876 -125.83728 0 984200 -125.83728 -125.83728 1.7880078e-05 0.00023632131 -7.4337544e-05 -0.00010834353 -125.83728 0 984281 -125.83728 -125.83728 2.4900218e-07 6.8026609e-07 6.6350427e-07 -5.9676381e-07 -125.83728 0 Loop time of 2.01462 on 1 procs for 807 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.829426755 -125.837284485 -125.837284485 Force two-norm initial, final = 1.14178 2.32493e-08 Force max component initial, final = 1.07368 5.60363e-09 Final line search alpha, max atom move = 0.5 2.80181e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 80.11 Neigh | 0.16689 | 0.16689 | 0.16689 | 0.0 | 8.28 Comm | 0.060834 | 0.060834 | 0.060834 | 0.0 | 3.02 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.05 Other | | 0.1717 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 153 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 : 984281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984281 -125.88978 -125.88978 -110.85652 -135.72663 96.212538 -293.05546 -125.88978 0 984300 -125.8928 -125.8928 -10.782586 5.3645725 -26.832416 -10.879915 -125.8928 0 984400 -125.89328 -125.89328 -1.098222 -2.8755308 0.55653317 -0.97566832 -125.89328 0 984500 -125.89329 -125.89329 0.42060423 0.69097228 0.15243909 0.41840132 -125.89329 0 984600 -125.89329 -125.89329 0.7110232 0.73679772 0.30685579 1.0894161 -125.89329 0 984700 -125.89329 -125.89329 0.0042330955 0.038997769 -0.013108291 -0.013190191 -125.89329 0 984800 -125.89329 -125.89329 -0.096123091 0.11772937 -0.22657911 -0.17951954 -125.89329 0 984900 -125.89329 -125.89329 -0.013614162 0.0018019885 -0.064099159 0.021454684 -125.89329 0 985000 -125.89329 -125.89329 0.00016938417 -0.006855866 0.0064965227 0.00086749581 -125.89329 0 985100 -125.89329 -125.89329 -0.00017852624 -0.00042341591 0.00013088442 -0.00024304722 -125.89329 0 985200 -125.89329 -125.89329 -1.1592273e-06 -6.3395489e-06 -2.8950307e-06 5.7568976e-06 -125.89329 0 985300 -125.89329 -125.89329 5.477487e-08 -1.7473244e-06 2.183148e-06 -2.7149892e-07 -125.89329 0 985400 -125.89329 -125.89329 2.5191947e-08 5.4011293e-08 2.0771188e-08 7.9335956e-10 -125.89329 0 985500 -125.89329 -125.89329 -1.2909211e-08 -1.2949475e-08 -1.1300093e-08 -1.4478066e-08 -125.89329 0 985595 -125.89329 -125.89329 7.0898216e-10 1.3174422e-09 1.2792029e-09 -4.6969859e-10 -125.89329 0 Loop time of 2.76175 on 1 procs for 1314 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 = -125.88977654 -125.893291756 -125.893291756 Force two-norm initial, final = 0.846877 6.55723e-12 Force max component initial, final = 0.722121 3.24583e-12 Final line search alpha, max atom move = 1 3.24583e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.228 | 2.228 | 2.228 | 0.0 | 80.67 Neigh | 0.09968 | 0.09968 | 0.09968 | 0.0 | 3.61 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 4.55 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.06 Other | | 0.3065 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985595 -125.91431 -125.91431 -41.944676 -140.05943 126.39787 -112.17247 -125.91431 0 985600 -125.91463 -125.91463 -75.00076 -166.69079 -33.757141 -24.554352 -125.91463 0 985700 -125.91489 -125.91489 0.12968494 0.17688022 0.30331436 -0.091139755 -125.91489 0 985800 -125.9149 -125.9149 0.0689435 0.075202798 0.04765019 0.083977513 -125.9149 0 985900 -125.9149 -125.9149 -0.0026576847 -0.0053033179 -0.00036007056 -0.0023096657 -125.9149 0 986000 -125.9149 -125.9149 0.0051647099 0.0051039188 0.0058999513 0.0044902596 -125.9149 0 986100 -125.9149 -125.9149 2.5457136e-05 1.2478678e-05 4.1313044e-05 2.2579685e-05 -125.9149 0 986200 -125.9149 -125.9149 1.2788354e-08 2.2698871e-08 2.2212938e-08 -6.5467474e-09 -125.9149 0 986300 -125.9149 -125.9149 4.7287993e-09 9.8470528e-09 2.5966562e-09 1.742689e-09 -125.9149 0 986328 -125.9149 -125.9149 -2.9613067e-10 -2.8946494e-10 1.1153394e-10 -7.10461e-10 -125.9149 0 Loop time of 1.83764 on 1 procs for 733 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 = -125.91430974 -125.914896361 -125.914896361 Force two-norm initial, final = 0.544634 2.22976e-12 Force max component initial, final = 0.345022 1.75021e-12 Final line search alpha, max atom move = 1 1.75021e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 82.85 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 5.90 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 3.17 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.06 Other | | 0.1473 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 986328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986328 -125.90481 -125.90481 19.939291 -139.30593 145.08628 54.037523 -125.90481 0 986400 -125.90502 -125.90502 0.28822687 0.25282469 0.42435222 0.1875037 -125.90502 0 986500 -125.90502 -125.90502 0.33114751 0.52818776 -0.0056136744 0.47086845 -125.90502 0 986600 -125.90502 -125.90502 -0.0085513616 0.079426386 -0.090478025 -0.014602446 -125.90502 0 986700 -125.90502 -125.90502 -0.098722171 -0.083139181 -0.14307814 -0.069949188 -125.90502 0 986800 -125.90502 -125.90502 -0.0025630959 0.0011193544 -0.0019450799 -0.0068635623 -125.90502 0 986900 -125.90502 -125.90502 -0.0039978863 0.00040144971 -0.0057634646 -0.006631644 -125.90502 0 987000 -125.90502 -125.90502 -0.00046891271 -0.00069980595 0.00023370717 -0.00094063934 -125.90502 0 987100 -125.90502 -125.90502 -1.390047e-07 5.0079128e-07 -7.8717542e-07 -1.3062996e-07 -125.90502 0 987173 -125.90502 -125.90502 3.6181257e-09 2.4608696e-08 -1.19327e-08 -1.8216191e-09 -125.90502 0 Loop time of 1.65638 on 1 procs for 845 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 = -125.90481357 -125.905017932 -125.905017932 Force two-norm initial, final = 0.513971 7.35708e-11 Force max component initial, final = 0.357367 6.06341e-11 Final line search alpha, max atom move = 1 6.06341e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3615 | 1.3615 | 1.3615 | 0.0 | 82.20 Neigh | 0.038817 | 0.038817 | 0.038817 | 0.0 | 2.34 Comm | 0.077458 | 0.077458 | 0.077458 | 0.0 | 4.68 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.06 Other | | 0.1773 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 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 : 987173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987173 -125.87222 -125.87222 65.883511 -125.9904 149.19901 174.44193 -125.87222 0 987200 -125.87331 -125.87331 -10.768993 -27.881376 -9.8168345 5.3912305 -125.87331 0 987300 -125.87342 -125.87342 0.53113277 1.3902608 0.25586006 -0.052722506 -125.87342 0 987400 -125.87343 -125.87343 -0.47593807 -0.78536125 0.11325684 -0.75570979 -125.87343 0 987500 -125.87343 -125.87343 0.20820974 0.29565164 0.048166491 0.28081108 -125.87343 0 987600 -125.87343 -125.87343 0.0016169252 3.5549215e-05 -0.028931975 0.033747201 -125.87343 0 987700 -125.87343 -125.87343 3.431405e-05 0.0012388812 -0.0010352582 -0.00010068084 -125.87343 0 987800 -125.87343 -125.87343 -0.0001031384 -5.8604233e-05 -0.00014764868 -0.00010316229 -125.87343 0 987900 -125.87343 -125.87343 8.5362807e-07 1.194786e-06 1.2260715e-06 1.4002674e-07 -125.87343 0 987999 -125.87343 -125.87343 9.7861998e-13 4.7256551e-10 -1.475847e-10 -3.2204495e-10 -125.87343 0 Loop time of 1.76409 on 1 procs for 826 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 = -125.872223173 -125.873429601 -125.873429601 Force two-norm initial, final = 0.653001 2.52713e-12 Force max component initial, final = 0.429695 1.16453e-12 Final line search alpha, max atom move = 1 1.16453e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 78.10 Neigh | 0.1689 | 0.1689 | 0.1689 | 0.0 | 9.57 Comm | 0.058359 | 0.058359 | 0.058359 | 0.0 | 3.31 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1578 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 987999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987999 -125.8294 -125.8294 93.731787 -102.3056 142.20866 241.2923 -125.8294 0 988000 -125.82955 -125.82955 -68.421791 -105.21156 -41.275194 -58.778619 -125.82955 0 988100 -125.83146 -125.83146 -4.2389614 -12.470384 2.4858149 -2.7323147 -125.83146 0 988200 -125.8315 -125.8315 -0.37752828 -0.70032077 -0.37944124 -0.052822835 -125.8315 0 988300 -125.8315 -125.8315 0.24187784 0.29066746 0.32597627 0.10898979 -125.8315 0 988400 -125.8315 -125.8315 0.036965864 0.0056033803 0.03759275 0.067701461 -125.8315 0 988500 -125.8315 -125.8315 0.014856399 0.0056807436 -0.012787243 0.051675698 -125.8315 0 988600 -125.8315 -125.8315 -0.0029806435 -0.016815457 -0.052514941 0.060388468 -125.8315 0 988700 -125.8315 -125.8315 -0.0047260167 0.0069085088 0.033286083 -0.054372641 -125.8315 0 988800 -125.8315 -125.8315 0.00023175244 0.00069227322 -1.0306081e-05 1.3290175e-05 -125.8315 0 988857 -125.8315 -125.8315 -0.0023789999 0.00032057725 -0.0020324803 -0.0054250966 -125.8315 0 Loop time of 2.57923 on 1 procs for 858 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 = -125.829402022 -125.831500541 -125.831500541 Force two-norm initial, final = 0.747378 1.43305e-05 Force max component initial, final = 0.594458 1.33648e-05 Final line search alpha, max atom move = 1 1.33648e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0372 | 2.0372 | 2.0372 | 0.0 | 78.98 Neigh | 0.23669 | 0.23669 | 0.23669 | 0.0 | 9.18 Comm | 0.080034 | 0.080034 | 0.080034 | 0.0 | 3.10 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.04 Other | | 0.2241 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 Neighbor list builds = 91 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 : 988857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988857 -125.78597 -125.78597 98.108092 -84.910082 122.96648 256.26788 -125.78597 0 988900 -125.78809 -125.78809 4.1184126 4.4937409 -0.64813505 8.509632 -125.78809 0 989000 -125.78823 -125.78823 0.15639179 0.87375026 0.15574328 -0.56031817 -125.78823 0 989100 -125.78823 -125.78823 0.17689125 0.17059599 0.0032999174 0.35677784 -125.78823 0 989200 -125.78823 -125.78823 -0.029096256 0.080652852 -0.38707892 0.2191373 -125.78823 0 989300 -125.78823 -125.78823 -0.0019845121 0.024816153 -0.0050206797 -0.02574901 -125.78823 0 989400 -125.78823 -125.78823 -8.047192e-05 0.00027066061 -0.00020140957 -0.0003106668 -125.78823 0 989500 -125.78823 -125.78823 -2.2315033e-06 5.8173321e-05 -5.203325e-05 -1.2834581e-05 -125.78823 0 989600 -125.78823 -125.78823 9.2447181e-07 1.0376868e-05 -9.0110263e-06 1.4075737e-06 -125.78823 0 989647 -125.78823 -125.78823 -7.2661953e-10 -1.0855151e-09 -6.3721595e-10 -4.5712758e-10 -125.78823 0 Loop time of 2.38144 on 1 procs for 790 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 = -125.785974876 -125.788233681 -125.788233681 Force two-norm initial, final = 0.744832 3.98701e-12 Force max component initial, final = 0.631494 2.67596e-12 Final line search alpha, max atom move = 1 2.67596e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9117 | 1.9117 | 1.9117 | 0.0 | 80.28 Neigh | 0.1912 | 0.1912 | 0.1912 | 0.0 | 8.03 Comm | 0.090044 | 0.090044 | 0.090044 | 0.0 | 3.78 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.04 Other | | 0.1874 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989647 -125.74773 -125.74773 83.348083 -67.497782 96.125708 221.41632 -125.74773 0 989700 -125.74943 -125.74943 -2.5809983 11.129441 2.8338143 -21.70625 -125.74943 0 989800 -125.74949 -125.74949 0.12088778 0.027569393 -0.061696484 0.39679044 -125.74949 0 989900 -125.74949 -125.74949 0.18033007 0.0058412685 0.43728034 0.097868588 -125.74949 0 990000 -125.74949 -125.74949 -0.0079195198 -0.016176446 0.21369024 -0.22127236 -125.74949 0 990100 -125.74949 -125.74949 -0.027591498 -0.02986773 -0.017805967 -0.035100798 -125.74949 0 990200 -125.74949 -125.74949 1.6374915e-05 0.00012207121 7.0123482e-06 -7.9958819e-05 -125.74949 0 990300 -125.74949 -125.74949 -6.5441952e-07 -1.6735882e-07 -7.7544009e-07 -1.0204596e-06 -125.74949 0 990400 -125.74949 -125.74949 2.8668869e-07 2.1515505e-07 3.8721902e-08 6.0618911e-07 -125.74949 0 990455 -125.74949 -125.74949 1.0863299e-09 -6.7396834e-09 1.8912441e-08 -8.9137678e-09 -125.74949 0 Loop time of 2.34133 on 1 procs for 808 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.747728707 -125.749493122 -125.749493122 Force two-norm initial, final = 0.630746 5.73119e-11 Force max component initial, final = 0.545744 4.66221e-11 Final line search alpha, max atom move = 1 4.66221e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8513 | 1.8513 | 1.8513 | 0.0 | 79.07 Neigh | 0.15085 | 0.15085 | 0.15085 | 0.0 | 6.44 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 4.83 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.225 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 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 : 990455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990455 -125.71756 -125.71756 66.215372 -48.497465 71.101611 176.04197 -125.71756 0 990500 -125.71862 -125.71862 -5.3186584 -8.9209675 -8.5740322 1.5390247 -125.71862 0 990600 -125.71867 -125.71867 0.77017356 1.5735929 0.46028745 0.27664031 -125.71867 0 990700 -125.71867 -125.71867 -0.094494262 0.040500792 -0.61349154 0.28950796 -125.71867 0 990800 -125.71867 -125.71867 0.0063561638 0.021478625 0.0061330661 -0.0085431992 -125.71867 0 990900 -125.71867 -125.71867 -4.1739051e-06 -2.5926064e-07 -3.863973e-06 -8.3984818e-06 -125.71867 0 991000 -125.71867 -125.71867 -2.9747763e-07 -3.9025347e-06 4.1495424e-06 -1.1394406e-06 -125.71867 0 991096 -125.71867 -125.71867 -1.0559129e-08 -1.7173077e-08 -4.3606988e-09 -1.0143612e-08 -125.71867 0 Loop time of 1.86364 on 1 procs for 641 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.717556609 -125.7186735 -125.7186735 Force two-norm initial, final = 0.493444 5.17653e-11 Force max component initial, final = 0.433996 4.23467e-11 Final line search alpha, max atom move = 1 4.23467e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 79.55 Neigh | 0.13632 | 0.13632 | 0.13632 | 0.0 | 7.31 Comm | 0.066571 | 0.066571 | 0.066571 | 0.0 | 3.57 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.04 Other | | 0.1774 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 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 : 991096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991096 -125.69728 -125.69728 46.832815 -29.292966 48.013816 121.77759 -125.69728 0 991100 -125.69734 -125.69734 -54.239194 -98.992691 -86.540918 22.816026 -125.69734 0 991200 -125.6978 -125.6978 0.42681239 0.81755302 0.18681718 0.27606697 -125.6978 0 991300 -125.6978 -125.6978 0.071976375 0.085064208 -0.034961528 0.16582645 -125.6978 0 991400 -125.6978 -125.6978 0.0022873005 -0.00036474747 0.0062426082 0.00098404085 -125.6978 0 991500 -125.6978 -125.6978 0.00040026657 0.00031643899 0.00035948764 0.00052487307 -125.6978 0 991600 -125.6978 -125.6978 -1.175616e-09 -5.9907705e-09 -5.311145e-09 7.7750674e-09 -125.6978 0 991649 -125.6978 -125.6978 -6.1609083e-10 -2.6616779e-09 -3.3660085e-10 1.1500063e-09 -125.6978 0 Loop time of 1.26572 on 1 procs for 553 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 = -125.697278757 -125.697802441 -125.697802441 Force two-norm initial, final = 0.33767 7.81523e-12 Force max component initial, final = 0.30027 6.56399e-12 Final line search alpha, max atom move = 1 6.56399e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98491 | 0.98491 | 0.98491 | 0.0 | 77.81 Neigh | 0.12504 | 0.12504 | 0.12504 | 0.0 | 9.88 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 2.83 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.05 Other | | 0.1191 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 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 : 991649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991649 -125.6877 -125.6877 20.624692 -15.962189 21.16701 56.669256 -125.6877 0 991700 -125.68781 -125.68781 -1.2017318 -1.1867215 -3.3684832 0.95000941 -125.68781 0 991800 -125.68782 -125.68782 -0.095529312 -0.22278255 -0.25837102 0.19456563 -125.68782 0 991900 -125.68782 -125.68782 0.0056664654 -0.018583141 0.0030586106 0.032523927 -125.68782 0 992000 -125.68782 -125.68782 0.039126555 0.061736339 0.051640217 0.0040031086 -125.68782 0 992100 -125.68782 -125.68782 0.0028151234 0.0012982574 0.004606524 0.0025405887 -125.68782 0 992200 -125.68782 -125.68782 3.0847003e-05 -1.8273807e-05 0.00015496962 -4.4154803e-05 -125.68782 0 992300 -125.68782 -125.68782 -6.0907466e-10 5.5255725e-09 1.3956994e-08 -2.1309791e-08 -125.68782 0 992400 -125.68782 -125.68782 1.1441124e-08 2.2475542e-08 1.3304885e-08 -1.4570549e-09 -125.68782 0 992459 -125.68782 -125.68782 -2.714284e-09 -1.7691978e-09 -5.4148646e-10 -5.8321678e-09 -125.68782 0 Loop time of 1.8819 on 1 procs for 810 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 = -125.687697294 -125.687816729 -125.687816729 Force two-norm initial, final = 0.157668 1.55505e-11 Force max component initial, final = 0.139748 1.43821e-11 Final line search alpha, max atom move = 1 1.43821e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5602 | 1.5602 | 1.5602 | 0.0 | 82.90 Neigh | 0.046236 | 0.046236 | 0.046236 | 0.0 | 2.46 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 3.79 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.05 Other | | 0.203 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48860 ave 48860 max 48860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48860 Ave neighs/atom = 421.207 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 : 992459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992459 -125.68902 -125.68902 -3.0221902 -0.10344393 -2.5314781 -6.4316486 -125.68902 0 992500 -125.68902 -125.68902 -0.14405436 -0.012875199 -0.074576276 -0.34471161 -125.68902 0 992600 -125.68902 -125.68902 0.00067106912 -0.0059073731 0.0056164079 0.0023041725 -125.68902 0 992700 -125.68902 -125.68902 -0.012777154 -0.010445861 -0.029846182 0.0019605814 -125.68902 0 992800 -125.68902 -125.68902 0.00065724344 0.0011875003 0.00017427526 0.0006099548 -125.68902 0 992900 -125.68902 -125.68902 -8.2117236e-06 -2.868518e-05 1.3278369e-05 -9.2283597e-06 -125.68902 0 993000 -125.68902 -125.68902 2.8611178e-09 -2.170011e-09 1.2392893e-09 9.5140753e-09 -125.68902 0 993089 -125.68902 -125.68902 6.6729575e-10 1.8961974e-09 2.9164008e-10 -1.8595025e-10 -125.68902 0 Loop time of 1.24137 on 1 procs for 630 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 = -125.689023125 -125.68902442 -125.68902442 Force two-norm initial, final = 0.0173422 7.35109e-12 Force max component initial, final = 0.0158615 4.67628e-12 Final line search alpha, max atom move = 1 4.67628e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 83.84 Neigh | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.13 Comm | 0.033609 | 0.033609 | 0.033609 | 0.0 | 2.71 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.06 Other | | 0.1645 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 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 : 993089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993089 -125.70121 -125.70121 -26.445735 15.480627 -25.743197 -69.074636 -125.70121 0 993100 -125.70134 -125.70134 26.076099 47.496709 31.763125 -1.0315373 -125.70134 0 993200 -125.70138 -125.70138 -0.29404305 -0.2824616 -0.48871477 -0.11095278 -125.70138 0 993300 -125.70138 -125.70138 -0.078694506 -0.10603248 0.08433003 -0.21438107 -125.70138 0 993400 -125.70138 -125.70138 0.0024857125 0.0014586279 -0.0012119657 0.0072104753 -125.70138 0 993500 -125.70138 -125.70138 -4.7633984e-06 1.0444153e-05 -4.6591665e-07 -2.4268431e-05 -125.70138 0 993600 -125.70138 -125.70138 -1.6237122e-08 -8.3420172e-07 7.1533503e-07 7.0155333e-08 -125.70138 0 993653 -125.70138 -125.70138 7.0268797e-10 -3.0833944e-09 2.7671624e-09 2.424296e-09 -125.70138 0 Loop time of 0.908439 on 1 procs for 564 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 = -125.701209694 -125.701381998 -125.701381998 Force two-norm initial, final = 0.189588 3.37031e-11 Force max component initial, final = 0.170348 7.60339e-12 Final line search alpha, max atom move = 1 7.60339e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7242 | 0.7242 | 0.7242 | 0.0 | 79.72 Neigh | 0.057372 | 0.057372 | 0.057372 | 0.0 | 6.32 Comm | 0.033599 | 0.033599 | 0.033599 | 0.0 | 3.70 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.09245 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 Neighbor list builds = 54 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 : 993653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993653 -125.7239 -125.7239 -47.091877 33.226724 -48.36171 -126.14065 -125.7239 0 993700 -125.72446 -125.72446 -5.3380615 -4.0060209 -5.2149325 -6.7932312 -125.72446 0 993800 -125.7245 -125.7245 -0.032636222 4.4200476 1.58827 -6.1062263 -125.7245 0 993900 -125.7245 -125.7245 0.1377633 0.025594002 0.16626784 0.22142807 -125.7245 0 994000 -125.7245 -125.7245 -0.0025814077 -0.15315759 0.13841218 0.0070011846 -125.7245 0 994100 -125.7245 -125.7245 0.02312835 0.025315473 0.054802709 -0.010733133 -125.7245 0 994200 -125.7245 -125.7245 0.0082390959 0.016235723 0.0030739517 0.005407613 -125.7245 0 994300 -125.7245 -125.7245 0.0038087333 0.000302052 0.0052777856 0.0058463623 -125.7245 0 994400 -125.7245 -125.7245 -0.0017783236 -0.0020675674 -0.00085710491 -0.0024102987 -125.7245 0 994500 -125.7245 -125.7245 1.1323442e-05 2.9089573e-05 7.6977891e-06 -2.817036e-06 -125.7245 0 994600 -125.7245 -125.7245 1.7320247e-05 4.3195224e-05 2.742784e-05 -1.8662323e-05 -125.7245 0 994700 -125.7245 -125.7245 9.7646523e-07 9.0630256e-07 2.3682886e-06 -3.4519541e-07 -125.7245 0 994800 -125.7245 -125.7245 7.8074159e-08 1.4870476e-07 9.3947784e-08 -8.4300664e-09 -125.7245 0 994859 -125.7245 -125.7245 -1.6539587e-08 -1.3295209e-08 -2.6289347e-08 -1.0034204e-08 -125.7245 0 Loop time of 2.72166 on 1 procs for 1206 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 = -125.723902131 -125.72449825 -125.72449825 Force two-norm initial, final = 0.350184 7.77931e-11 Force max component initial, final = 0.311058 6.48216e-11 Final line search alpha, max atom move = 1 6.48216e-11 Iterations, force evaluations = 1206 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0159 | 2.0159 | 2.0159 | 0.0 | 74.07 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 6.63 Comm | 0.15811 | 0.15811 | 0.15811 | 0.0 | 5.81 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.05 Other | | 0.3655 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 994859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994859 -125.75615 -125.75615 -64.516308 50.035163 -69.97813 -173.60596 -125.75615 0 994900 -125.75725 -125.75725 1.1500557 -1.6122362 0.40851713 4.6538862 -125.75725 0 995000 -125.75732 -125.75732 -0.22246253 -0.8754741 -0.11282375 0.32091028 -125.75732 0 995100 -125.75733 -125.75733 0.33270725 0.19358641 0.74305438 0.061480974 -125.75733 0 995200 -125.75733 -125.75733 0.018932982 0.024142835 0.020501631 0.01215448 -125.75733 0 995258 -125.75733 -125.75733 -0.0037059299 -0.0041457757 -0.0033381425 -0.0036338714 -125.75733 0 Loop time of 0.688706 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.756148545 -125.757325358 -125.757325358 Force two-norm initial, final = 0.487774 2.39755e-05 Force max component initial, final = 0.428051 1.02195e-05 Final line search alpha, max atom move = 1 1.02195e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50083 | 0.50083 | 0.50083 | 0.0 | 72.72 Neigh | 0.092739 | 0.092739 | 0.092739 | 0.0 | 13.47 Comm | 0.027965 | 0.027965 | 0.027965 | 0.0 | 4.06 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.06 Other | | 0.06662 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 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 : 995258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995258 -125.79584 -125.79584 -79.146585 64.832273 -91.511095 -210.76093 -125.79584 0 995300 -125.79752 -125.79752 -16.487322 -11.39259 0.42903167 -38.498407 -125.79752 0 995400 -125.7976 -125.7976 -0.82541162 0.032407439 -0.27003337 -2.2386089 -125.7976 0 995500 -125.79761 -125.79761 -0.1268084 -0.95372534 0.95634158 -0.38304144 -125.79761 0 995600 -125.79761 -125.79761 -0.13774331 0.099832848 -0.41980686 -0.093255912 -125.79761 0 995700 -125.79761 -125.79761 -0.0030434528 0.013143576 -0.0041047317 -0.018169202 -125.79761 0 995800 -125.79761 -125.79761 -0.0008485143 0.000530833 0.0025501713 -0.0056265472 -125.79761 0 995900 -125.79761 -125.79761 -0.00097661508 -0.0077292075 -0.011580266 0.016379629 -125.79761 0 996000 -125.79761 -125.79761 0.00066951108 0.00025210703 0.00083727993 0.00091914627 -125.79761 0 996100 -125.79761 -125.79761 -5.1866634e-09 -2.0946178e-08 -1.2777745e-08 1.8163933e-08 -125.79761 0 996200 -125.79761 -125.79761 -4.1558353e-10 -5.8761823e-10 -3.7418931e-10 -2.8494306e-10 -125.79761 0 996255 -125.79761 -125.79761 5.5903874e-10 1.5381826e-09 1.3172081e-09 -1.1782744e-09 -125.79761 0 Loop time of 1.87741 on 1 procs for 997 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 = -125.79584428 -125.797610895 -125.797610895 Force two-norm initial, final = 0.60067 6.04685e-12 Force max component initial, final = 0.519571 3.79073e-12 Final line search alpha, max atom move = 1 3.79073e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 77.58 Neigh | 0.13392 | 0.13392 | 0.13392 | 0.0 | 7.13 Comm | 0.063013 | 0.063013 | 0.063013 | 0.0 | 3.36 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.2226 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48908 ave 48908 max 48908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48908 Ave neighs/atom = 421.621 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996255 -125.8394 -125.8394 -88.524866 81.08426 -111.79942 -234.85944 -125.8394 0 996300 -125.8414 -125.8414 5.817048 -1.0183918 30.406657 -11.937121 -125.8414 0 996400 -125.84152 -125.84152 -3.8314759 -5.5468585 -0.11491539 -5.8326538 -125.84152 0 996500 -125.84153 -125.84153 0.38738849 -0.028660609 0.76489188 0.4259342 -125.84153 0 996600 -125.84153 -125.84153 0.033478221 0.15505936 0.28408684 -0.33871154 -125.84153 0 996700 -125.84153 -125.84153 0.0082274318 0.014419216 0.01199186 -0.0017287802 -125.84153 0 996800 -125.84153 -125.84153 0.0079358962 0.0033452857 -0.00085009645 0.0213125 -125.84153 0 996900 -125.84153 -125.84153 6.2756536e-06 8.8596916e-05 -1.6122196e-05 -5.3647759e-05 -125.84153 0 997000 -125.84153 -125.84153 -2.0328503e-06 -1.5242365e-06 -2.502658e-06 -2.0716564e-06 -125.84153 0 997032 -125.84153 -125.84153 -4.9205271e-09 -7.7324502e-09 -6.6505895e-09 -3.7854154e-10 -125.84153 0 Loop time of 1.6814 on 1 procs for 777 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 = -125.839403026 -125.841532749 -125.841532749 Force two-norm initial, final = 0.684067 2.81191e-11 Force max component initial, final = 0.578855 1.90506e-11 Final line search alpha, max atom move = 1 1.90506e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 80.36 Neigh | 0.13224 | 0.13224 | 0.13224 | 0.0 | 7.86 Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 3.75 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.05 Other | | 0.1338 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48949 ave 48949 max 48949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48949 Ave neighs/atom = 421.974 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997032 -125.88078 -125.88078 -79.656819 101.20728 -128.93457 -211.24316 -125.88078 0 997100 -125.88259 -125.88259 1.5533207 0.65770692 3.2064717 0.79578352 -125.88259 0 997200 -125.88263 -125.88263 -0.3596824 -1.0712198 -0.62804428 0.62021688 -125.88263 0 997300 -125.88263 -125.88263 -0.46852365 -0.19590693 -0.23339525 -0.97626878 -125.88263 0 997400 -125.88263 -125.88263 -0.12951645 -0.29397191 0.036643129 -0.13122056 -125.88263 0 997500 -125.88263 -125.88263 -0.0068385801 -0.093595845 0.006167824 0.06691228 -125.88263 0 997600 -125.88263 -125.88263 0.041112318 0.027629802 0.026375604 0.069331549 -125.88263 0 997700 -125.88263 -125.88263 -0.0099714737 0.0043121611 -0.02601187 -0.0082147124 -125.88263 0 997800 -125.88263 -125.88263 -0.00010334381 1.3656878e-07 0.00010656582 -0.0004167338 -125.88263 0 997900 -125.88263 -125.88263 -5.113374e-08 9.6802113e-07 -4.3018494e-07 -6.9123741e-07 -125.88263 0 998000 -125.88263 -125.88263 9.4673315e-09 1.5408672e-08 3.9185111e-09 9.0748111e-09 -125.88263 0 998079 -125.88263 -125.88263 9.5040472e-11 -4.1289106e-10 3.9371139e-09 -3.2391014e-09 -125.88263 0 Loop time of 1.78176 on 1 procs for 1047 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 = -125.880777676 -125.882630283 -125.882630283 Force two-norm initial, final = 0.670043 1.31015e-11 Force max component initial, final = 0.520526 9.70099e-12 Final line search alpha, max atom move = 1 9.70099e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 79.47 Neigh | 0.10012 | 0.10012 | 0.10012 | 0.0 | 5.62 Comm | 0.075816 | 0.075816 | 0.075816 | 0.0 | 4.26 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.07 Other | | 0.1884 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998079 -125.91039 -125.91039 -55.898629 120.78887 -139.98011 -148.50464 -125.91039 0 998100 -125.91123 -125.91123 -0.9770762 4.1503247 -1.7098601 -5.3716932 -125.91123 0 998200 -125.91135 -125.91135 -5.2931117 -5.5902772 -9.1965731 -1.0924846 -125.91135 0 998300 -125.91135 -125.91135 -0.013102571 -0.021550559 -0.047057401 0.029300246 -125.91135 0 998400 -125.91135 -125.91135 -0.0032367467 -0.0031326644 -0.016370763 0.0097931874 -125.91135 0 998500 -125.91135 -125.91135 -4.1562287e-05 0.00067165985 0.00033358727 -0.001129934 -125.91135 0 998600 -125.91135 -125.91135 -1.5556742e-07 2.1983187e-06 -1.9831352e-06 -6.818858e-07 -125.91135 0 998700 -125.91135 -125.91135 -1.0809058e-08 -7.5460203e-09 -1.176538e-08 -1.3115772e-08 -125.91135 0 998782 -125.91135 -125.91135 -1.0459121e-08 -3.5474892e-08 -8.5310145e-09 1.2628545e-08 -125.91135 0 Loop time of 1.88757 on 1 procs for 703 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.910385076 -125.911349704 -125.911349704 Force two-norm initial, final = 0.590578 9.84177e-11 Force max component initial, final = 0.365856 8.73609e-11 Final line search alpha, max atom move = 1 8.73609e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4453 | 1.4453 | 1.4453 | 0.0 | 76.57 Neigh | 0.13289 | 0.13289 | 0.13289 | 0.0 | 7.04 Comm | 0.12356 | 0.12356 | 0.12356 | 0.0 | 6.55 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.04 Other | | 0.1848 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49030 ave 49030 max 49030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49030 Ave neighs/atom = 422.672 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 : 998782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998782 -125.91626 -125.91626 -9.6086526 138.79476 -140.99959 -26.621132 -125.91626 0 998800 -125.91638 -125.91638 -3.3816734 -2.5888855 -0.1000924 -7.4560423 -125.91638 0 998900 -125.91638 -125.91638 0.0043645701 0.037012192 -0.021839854 -0.0020786271 -125.91638 0 999000 -125.91638 -125.91638 -0.009524294 -0.036937152 -0.027376521 0.035740791 -125.91638 0 999100 -125.91638 -125.91638 -0.010601984 -0.014188697 -0.0092241759 -0.0083930796 -125.91638 0 999200 -125.91638 -125.91638 6.6383367e-06 0.00014076091 -0.00015006593 2.9220037e-05 -125.91638 0 999300 -125.91638 -125.91638 3.0636121e-06 1.8623142e-05 -1.4577146e-05 5.1448405e-06 -125.91638 0 999345 -125.91638 -125.91638 3.9842143e-09 3.2576855e-08 -1.6021288e-08 -4.6029241e-09 -125.91638 0 Loop time of 1.52233 on 1 procs for 563 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 = -125.916261781 -125.916382134 -125.916382134 Force two-norm initial, final = 0.491994 4.54983e-10 Force max component initial, final = 0.347318 8.97292e-11 Final line search alpha, max atom move = 1 8.97292e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 81.53 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 1.63 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 2.83 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.04 Other | | 0.2126 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 999345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999345 -125.8878 -125.8878 56.769125 147.70665 -129.59176 152.19248 -125.8878 0 999400 -125.8887 -125.8887 -3.6546112 1.5122195 -10.007611 -2.4684422 -125.8887 0 999500 -125.88874 -125.88874 -0.068312379 -0.061723136 -0.10378005 -0.039433954 -125.88874 0 999600 -125.88874 -125.88874 0.026517084 -0.025253086 -0.072270557 0.17707489 -125.88874 0 999700 -125.88874 -125.88874 0.017622504 0.015549968 0.017946555 0.019370989 -125.88874 0 999800 -125.88874 -125.88874 0.0035666186 0.0013622536 0.003851262 0.0054863403 -125.88874 0 999900 -125.88874 -125.88874 1.1300005e-05 -0.00057851672 0.00052739068 8.5026056e-05 -125.88874 0 1000000 -125.88874 -125.88874 -6.4722859e-05 -1.1083324e-05 -9.5393638e-05 -8.7691615e-05 -125.88874 0 1000100 -125.88874 -125.88874 -3.3461229e-06 -3.1672029e-06 -3.3905528e-06 -3.4806128e-06 -125.88874 0 1000155 -125.88874 -125.88874 -4.5541969e-09 -8.4615479e-09 -4.5367749e-09 -6.6426785e-10 -125.88874 0 Loop time of 2.15267 on 1 procs for 810 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 = -125.887797095 -125.888744811 -125.888744811 Force two-norm initial, final = 0.618645 2.40817e-11 Force max component initial, final = 0.37488 2.08407e-11 Final line search alpha, max atom move = 1 2.08407e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7435 | 1.7435 | 1.7435 | 0.0 | 80.99 Neigh | 0.14666 | 0.14666 | 0.14666 | 0.0 | 6.81 Comm | 0.051445 | 0.051445 | 0.051445 | 0.0 | 2.39 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.2099 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1000155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000155 -125.8224 -125.8224 131.83237 142.96963 -106.31096 358.83843 -125.8224 0 1000200 -125.82676 -125.82676 5.0838985 -5.5371533 7.3808971 13.407952 -125.82676 0 1000300 -125.82697 -125.82697 -1.255962 4.0900019 -1.5626368 -6.2952513 -125.82697 0 1000400 -125.82698 -125.82698 -0.42294246 0.26202948 -1.2780739 -0.25278299 -125.82698 0 1000500 -125.82698 -125.82698 0.46086123 1.208975 -0.27644448 0.45005323 -125.82698 0 1000600 -125.82698 -125.82698 0.0033075442 0.0095173537 -0.0010291063 0.0014343853 -125.82698 0 1000700 -125.82698 -125.82698 0.00075521971 -0.0050562897 0.0038762096 0.0034457392 -125.82698 0 1000800 -125.82698 -125.82698 2.1366114e-05 6.2608784e-06 4.0039646e-05 1.7797818e-05 -125.82698 0 1000900 -125.82698 -125.82698 1.3774808e-08 -1.6043812e-07 -3.6639914e-07 5.6816169e-07 -125.82698 0 1001000 -125.82698 -125.82698 -4.3749497e-09 8.4882975e-09 -3.4433536e-08 1.2820389e-08 -125.82698 0 1001008 -125.82698 -125.82698 -3.1439869e-08 -2.9214453e-08 -3.8068536e-08 -2.7036618e-08 -125.82698 0 Loop time of 2.5633 on 1 procs for 853 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.822395188 -125.82698372 -125.82698372 Force two-norm initial, final = 1.00884 1.35878e-10 Force max component initial, final = 0.884007 9.38309e-11 Final line search alpha, max atom move = 1 9.38309e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0648 | 2.0648 | 2.0648 | 0.0 | 80.55 Neigh | 0.17979 | 0.17979 | 0.17979 | 0.0 | 7.01 Comm | 0.097103 | 0.097103 | 0.097103 | 0.0 | 3.79 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.2205 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48909 ave 48909 max 48909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48909 Ave neighs/atom = 421.629 Neighbor list builds = 127 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 : 1001008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001008 -125.72868 -125.72868 197.32159 121.83245 -77.601293 547.73362 -125.72868 0 1001100 -125.73837 -125.73837 -2.8326025 0.45518393 4.0771081 -13.0301 -125.73837 0 1001200 -125.73851 -125.73851 0.14018373 -0.78860081 0.069505629 1.1396464 -125.73851 0 1001300 -125.73851 -125.73851 -0.26596213 0.11248626 -1.1228922 0.21251959 -125.73851 0 1001400 -125.73851 -125.73851 -0.1157276 -0.24422361 -0.090473431 -0.012485754 -125.73851 0 1001500 -125.73851 -125.73851 0.0027434906 -0.01977001 0.022137979 0.0058625029 -125.73851 0 1001600 -125.73851 -125.73851 -0.0038021176 -0.027821607 -0.014947025 0.031362279 -125.73851 0 1001700 -125.73851 -125.73851 0.002766552 0.0057865473 -0.0010910626 0.0036041714 -125.73851 0 1001800 -125.73851 -125.73851 -3.4172714e-06 -0.00013241997 7.6655207e-05 4.5512953e-05 -125.73851 0 1001900 -125.73851 -125.73851 -6.9855759e-07 -5.8645173e-07 -8.2973936e-07 -6.7948168e-07 -125.73851 0 1002000 -125.73851 -125.73851 3.0726737e-09 -6.1070035e-09 2.3871498e-09 1.2937875e-08 -125.73851 0 1002100 -125.73851 -125.73851 1.6802301e-09 1.5090101e-09 2.1286851e-09 1.402995e-09 -125.73851 0 1002136 -125.73851 -125.73851 2.1542733e-09 1.9037895e-09 1.7248047e-09 2.8342256e-09 -125.73851 0 Loop time of 3.27014 on 1 procs for 1128 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 = -125.728679783 -125.738512874 -125.738512874 Force two-norm initial, final = 1.4307 9.68657e-12 Force max component initial, final = 1.34977 6.98347e-12 Final line search alpha, max atom move = 1 6.98347e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4524 | 2.4524 | 2.4524 | 0.0 | 74.99 Neigh | 0.17442 | 0.17442 | 0.17442 | 0.0 | 5.33 Comm | 0.16674 | 0.16674 | 0.16674 | 0.0 | 5.10 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.04 Other | | 0.4751 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48863 ave 48863 max 48863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48863 Ave neighs/atom = 421.233 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 : 1002136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002136 -125.62136 -125.62136 236.01171 88.594212 -51.492221 670.93314 -125.62136 0 1002200 -125.63479 -125.63479 -24.154692 -10.072523 -16.823844 -45.56771 -125.63479 0 1002300 -125.63534 -125.63534 5.65543 14.866425 -0.30716743 2.4070322 -125.63534 0 1002400 -125.63536 -125.63536 -0.55836857 2.484256 -6.0777052 1.9183435 -125.63536 0 1002500 -125.63537 -125.63537 0.024229661 0.078589515 0.0003260563 -0.006226588 -125.63537 0 1002600 -125.63537 -125.63537 -0.00094681047 0.014316167 -0.0058610775 -0.01129552 -125.63537 0 1002700 -125.63537 -125.63537 -0.0016613234 -0.016673332 0.0045339151 0.0071554467 -125.63537 0 1002800 -125.63537 -125.63537 -0.0022226444 -0.002340637 -0.00096465219 -0.0033626441 -125.63537 0 1002900 -125.63537 -125.63537 -2.7312895e-07 -1.8015989e-06 2.2324218e-06 -1.2502097e-06 -125.63537 0 1002932 -125.63537 -125.63537 2.8610506e-09 5.7718502e-09 7.2747258e-09 -4.4634244e-09 -125.63537 0 Loop time of 2.64007 on 1 procs for 796 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.621364735 -125.635367265 -125.635367265 Force two-norm initial, final = 1.71571 3.58115e-10 Force max component initial, final = 1.65414 9.52604e-11 Final line search alpha, max atom move = 1 9.52604e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 75.23 Neigh | 0.34674 | 0.34674 | 0.34674 | 0.0 | 13.13 Comm | 0.098932 | 0.098932 | 0.098932 | 0.0 | 3.75 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.04 Other | | 0.2071 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 202 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002932 -125.5131 -125.5131 248.35756 55.389243 -31.046597 720.73003 -125.5131 0 1003000 -125.52832 -125.52832 4.0895646 3.0668347 -3.4438778 12.645737 -125.52832 0 1003100 -125.52872 -125.52872 1.3674313 2.2099103 -0.66109486 2.5534786 -125.52872 0 1003200 -125.52872 -125.52872 1.0838073 1.6306494 0.56540441 1.0553682 -125.52872 0 1003300 -125.52873 -125.52873 0.6225711 0.66877101 0.5395436 0.65939868 -125.52873 0 1003400 -125.52873 -125.52873 0.0085544531 0.0075670779 0.0019710569 0.016125225 -125.52873 0 1003500 -125.52873 -125.52873 -0.043543683 -0.039817825 -0.049057047 -0.041756176 -125.52873 0 1003600 -125.52873 -125.52873 0.014959818 0.01136903 0.036331264 -0.0028208414 -125.52873 0 1003700 -125.52873 -125.52873 -0.077230654 -0.015941389 -0.096197521 -0.11955305 -125.52873 0 1003800 -125.52873 -125.52873 -0.0015309274 -0.0031354764 -0.002621692 0.0011643861 -125.52873 0 1003900 -125.52873 -125.52873 2.8881852e-05 1.7500148e-05 4.2821631e-05 2.6323777e-05 -125.52873 0 1004000 -125.52873 -125.52873 2.0451058e-08 3.5282177e-08 2.0394011e-08 5.6769846e-09 -125.52873 0 1004100 -125.52873 -125.52873 1.3262522e-08 1.6869838e-08 3.3810265e-08 -1.0892536e-08 -125.52873 0 1004200 -125.52873 -125.52873 2.9393732e-10 -1.5677547e-09 2.1207733e-09 3.2879341e-10 -125.52873 0 1004264 -125.52873 -125.52873 2.8743904e-10 1.2795645e-09 4.8506325e-10 -9.023106e-10 -125.52873 0 Loop time of 3.85537 on 1 procs for 1332 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 = -125.513102112 -125.528725075 -125.528725075 Force two-norm initial, final = 1.82947 4.23835e-12 Force max component initial, final = 1.77793 3.15885e-12 Final line search alpha, max atom move = 1 3.15885e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9552 | 2.9552 | 2.9552 | 0.0 | 76.65 Neigh | 0.29815 | 0.29815 | 0.29815 | 0.0 | 7.73 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 5.21 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.04 Other | | 0.3993 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48761 ave 48761 max 48761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48761 Ave neighs/atom = 420.353 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004264 -125.41149 -125.41149 237.93569 20.200988 -17.386812 710.99288 -125.41149 0 1004300 -125.42554 -125.42554 -25.792248 -39.131921 18.261904 -56.506727 -125.42554 0 1004400 -125.42633 -125.42633 0.51070083 7.0993215 -0.52466743 -5.0425515 -125.42633 0 1004500 -125.42641 -125.42641 -0.0081068248 0.10717983 0.07711396 -0.20861426 -125.42641 0 1004600 -125.42642 -125.42642 -0.087529347 -0.71310982 0.3490019 0.10151987 -125.42642 0 1004700 -125.42642 -125.42642 -0.00011381679 -0.0010501379 0.00034128771 0.00036739985 -125.42642 0 1004800 -125.42642 -125.42642 -3.9235414e-06 -5.4425477e-05 7.6488167e-05 -3.3833314e-05 -125.42642 0 1004900 -125.42642 -125.42642 -3.1930396e-05 -5.2590745e-05 -2.2392407e-05 -2.0808036e-05 -125.42642 0 1005000 -125.42642 -125.42642 -1.5938474e-09 -3.1476866e-09 1.7827517e-09 -3.4166072e-09 -125.42642 0 1005100 -125.42642 -125.42642 -1.1334514e-09 -7.9274098e-10 -3.4413101e-09 8.3369696e-10 -125.42642 0 1005115 -125.42642 -125.42642 -1.7884685e-09 1.2503686e-08 -4.1580994e-09 -1.3710992e-08 -125.42642 0 Loop time of 2.68533 on 1 procs for 851 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.411489428 -125.426417466 -125.426417466 Force two-norm initial, final = 1.79932 4.70792e-11 Force max component initial, final = 1.75502 3.38421e-11 Final line search alpha, max atom move = 1 3.38421e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9732 | 1.9732 | 1.9732 | 0.0 | 73.48 Neigh | 0.36717 | 0.36717 | 0.36717 | 0.0 | 13.67 Comm | 0.097411 | 0.097411 | 0.097411 | 0.0 | 3.63 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.04 Other | | 0.2463 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 Neighbor list builds = 167 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005115 -125.31977 -125.31977 220.88394 1.6027238 -8.1830238 669.23212 -125.31977 0 1005200 -125.33266 -125.33266 -9.3651327 -5.1717282 -5.6209539 -17.302716 -125.33266 0 1005300 -125.3328 -125.3328 3.0165196 3.0827973 1.0709911 4.8957702 -125.3328 0 1005400 -125.33281 -125.33281 -1.3143502 -1.0645126 -3.0703019 0.1917639 -125.33281 0 1005500 -125.33281 -125.33281 -0.24880109 -0.22719529 -0.29272883 -0.22647915 -125.33281 0 1005600 -125.33281 -125.33281 0.00019256246 5.9949129e-05 0.00027687903 0.00024085923 -125.33281 0 1005700 -125.33281 -125.33281 -3.2927135e-06 -8.9852188e-05 0.00012035034 -4.0376291e-05 -125.33281 0 1005800 -125.33281 -125.33281 -2.7270444e-07 -2.2152743e-07 -8.8502397e-07 2.8843807e-07 -125.33281 0 1005900 -125.33281 -125.33281 -2.3356078e-08 8.5206825e-09 -6.4870669e-08 -1.3718247e-08 -125.33281 0 1005959 -125.33281 -125.33281 3.8815884e-10 9.403674e-10 -4.6680921e-10 6.9091833e-10 -125.33281 0 Loop time of 2.65203 on 1 procs for 844 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.319770796 -125.332811171 -125.332811171 Force two-norm initial, final = 1.69223 4.82726e-12 Force max component initial, final = 1.65298 2.32434e-12 Final line search alpha, max atom move = 1 2.32434e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8989 | 1.8989 | 1.8989 | 0.0 | 71.60 Neigh | 0.31204 | 0.31204 | 0.31204 | 0.0 | 11.77 Comm | 0.1652 | 0.1652 | 0.1652 | 0.0 | 6.23 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.2747 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 1005959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005959 -125.23931 -125.23931 197.57498 -11.069953 -3.0582782 606.85318 -125.23931 0 1006000 -125.24929 -125.24929 38.740591 22.988562 12.920057 80.313154 -125.24929 0 1006100 -125.24991 -125.24991 0.21120247 2.4858954 -0.055687476 -1.7966006 -125.24991 0 1006200 -125.24998 -125.24998 -0.010467902 -0.42997708 -0.10387001 0.50244339 -125.24998 0 1006300 -125.24998 -125.24998 -0.25028493 0.3583797 -0.53156118 -0.57767331 -125.24998 0 1006400 -125.24998 -125.24998 -0.073661853 -0.046491313 0.17181877 -0.34631302 -125.24998 0 1006500 -125.24998 -125.24998 -0.18858611 -0.21698242 -0.047799014 -0.30097689 -125.24998 0 1006600 -125.24998 -125.24998 -0.098679036 0.046379826 -0.11050911 -0.23190782 -125.24998 0 1006700 -125.24998 -125.24998 0.03655954 -0.056067387 0.099890647 0.065855362 -125.24998 0 1006800 -125.24998 -125.24998 -0.06288896 -0.047869039 -0.058089533 -0.082708307 -125.24998 0 1006900 -125.24998 -125.24998 0.046142354 0.04480332 0.060551464 0.033072277 -125.24998 0 1007000 -125.24998 -125.24998 -0.0060191771 -0.010054374 -0.012427415 0.0044242576 -125.24998 0 1007100 -125.24998 -125.24998 0.0022030995 0.0031656007 0.0036779005 -0.00023420262 -125.24998 0 1007200 -125.24998 -125.24998 -5.4827009e-08 9.4406395e-08 -8.5983728e-07 6.0094986e-07 -125.24998 0 1007300 -125.24998 -125.24998 -1.7035539e-07 3.9617533e-07 -1.0334911e-06 1.2624957e-07 -125.24998 0 1007382 -125.24998 -125.24998 -8.5676646e-09 -1.2297617e-08 -7.7828509e-09 -5.6225257e-09 -125.24998 0 Loop time of 2.90519 on 1 procs for 1423 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 = -125.239305261 -125.249977337 -125.249977337 Force two-norm initial, final = 1.53429 4.082e-11 Force max component initial, final = 1.49982 3.04132e-11 Final line search alpha, max atom move = 1 3.04132e-11 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2929 | 2.2929 | 2.2929 | 0.0 | 78.92 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 5.58 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 4.58 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.06 Other | | 0.3151 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007382 -125.24684 -125.24684 6.6751086 1.5874679 -2.4661873 20.904045 -125.24684 0 1007400 -125.24686 -125.24686 3.7803482 5.3610827 3.374615 2.6053468 -125.24686 0 1007500 -125.24686 -125.24686 -0.022193991 -0.18692453 0.12744265 -0.0071000982 -125.24686 0 1007600 -125.24686 -125.24686 0.04472747 0.15381422 -0.039196334 0.019564524 -125.24686 0 1007700 -125.24686 -125.24686 -0.034519056 0.026970046 -0.080984531 -0.049542682 -125.24686 0 1007800 -125.24686 -125.24686 -0.0067129719 0.00098986243 0.0058863062 -0.027015084 -125.24686 0 1007900 -125.24686 -125.24686 -8.1331828e-05 -3.5147839e-05 -0.00029940948 9.0561833e-05 -125.24686 0 1008000 -125.24686 -125.24686 -5.351638e-06 -0.00018870503 7.6826839e-05 9.5823276e-05 -125.24686 0 1008100 -125.24686 -125.24686 -1.438101e-08 -2.4936895e-06 7.1911188e-07 1.7314346e-06 -125.24686 0 1008200 -125.24686 -125.24686 -5.0639741e-11 -6.777953e-10 2.2655088e-10 2.993252e-10 -125.24686 0 1008221 -125.24686 -125.24686 5.4601132e-10 5.2544956e-10 7.1964543e-10 3.9293898e-10 -125.24686 0 Loop time of 1.38071 on 1 procs for 839 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 = -125.246844272 -125.246858756 -125.246858756 Force two-norm initial, final = 0.0533389 3.31217e-12 Force max component initial, final = 0.0516935 1.77965e-12 Final line search alpha, max atom move = 1 1.77965e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 86.28 Neigh | 0.006953 | 0.006953 | 0.006953 | 0.0 | 0.50 Comm | 0.044926 | 0.044926 | 0.044926 | 0.0 | 3.25 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.07 Other | | 0.1364 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 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 : 1008221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008221 -125.16722 -125.16722 171.28816 -18.852567 -1.0286524 533.74569 -125.16722 0 1008300 -125.17527 -125.17527 -4.4999807 0.68923117 12.299596 -26.488769 -125.17527 0 1008400 -125.17545 -125.17545 -1.0171723 -0.18111039 -3.1648543 0.29444768 -125.17545 0 1008500 -125.17546 -125.17546 -0.69188216 -0.12157802 -1.5039103 -0.45015813 -125.17546 0 1008600 -125.17546 -125.17546 -0.17894149 0.55452529 -0.28563948 -0.80571029 -125.17546 0 1008700 -125.17546 -125.17546 0.0054265668 0.0070887473 0.0083000454 0.00089090768 -125.17546 0 1008800 -125.17546 -125.17546 -0.0059372841 -0.01248308 -0.0083422698 0.003013497 -125.17546 0 1008900 -125.17546 -125.17546 0.00017470782 0.00038465236 0.00013170805 7.7630547e-06 -125.17546 0 1009000 -125.17546 -125.17546 1.1586856e-06 1.8200066e-06 4.9064365e-07 1.1654067e-06 -125.17546 0 1009046 -125.17546 -125.17546 -1.2072451e-08 -4.349355e-08 2.9423197e-08 -2.2146999e-08 -125.17546 0 Loop time of 1.61232 on 1 procs for 825 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 = -125.167220697 -125.175461113 -125.175461113 Force two-norm initial, final = 1.34982 1.42128e-10 Force max component initial, final = 1.31993 1.0762e-10 Final line search alpha, max atom move = 1 1.0762e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 73.27 Neigh | 0.23308 | 0.23308 | 0.23308 | 0.0 | 14.46 Comm | 0.056101 | 0.056101 | 0.056101 | 0.0 | 3.48 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.1406 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 Neighbor list builds = 147 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009046 -125.10923 -125.10923 143.68757 -24.333913 1.6388998 453.75774 -125.10923 0 1009100 -125.11497 -125.11497 -3.5629596 -7.0058473 -3.009096 -0.67393546 -125.11497 0 1009200 -125.11525 -125.11525 1.1813264 1.573959 1.0240195 0.94600064 -125.11525 0 1009300 -125.11525 -125.11525 0.08570459 0.060721428 0.88185768 -0.68546534 -125.11525 0 1009400 -125.11526 -125.11526 0.45442086 0.38234413 0.87108081 0.10983764 -125.11526 0 1009500 -125.11526 -125.11526 0.023285865 0.022016345 0.016073105 0.031768146 -125.11526 0 1009600 -125.11526 -125.11526 0.0041179266 0.0031192308 0.003541592 0.0056929571 -125.11526 0 1009621 -125.11526 -125.11526 0.00082958571 0.0020085787 -0.0018518563 0.0023320347 -125.11526 0 Loop time of 1.14707 on 1 procs for 575 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 = -125.109225218 -125.115255235 -125.115255235 Force two-norm initial, final = 1.14855 1.43112e-05 Force max component initial, final = 1.1227 5.76999e-06 Final line search alpha, max atom move = 1 5.76999e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79222 | 0.79222 | 0.79222 | 0.0 | 69.06 Neigh | 0.21032 | 0.21032 | 0.21032 | 0.0 | 18.34 Comm | 0.042573 | 0.042573 | 0.042573 | 0.0 | 3.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.1011 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009621 -125.06151 -125.06151 117.58914 -24.47799 1.2287098 376.01669 -125.06151 0 1009700 -125.06565 -125.06565 -5.8545233 -15.856591 -10.922438 9.2154592 -125.06565 0 1009800 -125.06569 -125.06569 -2.6164576 -3.1792821 -0.77094327 -3.8991473 -125.06569 0 1009900 -125.06569 -125.06569 0.22458551 0.19535917 0.086814746 0.39158263 -125.06569 0 1010000 -125.06569 -125.06569 -0.00077654513 -0.0028969289 -0.0085789368 0.0091462304 -125.06569 0 1010100 -125.06569 -125.06569 -0.00092776307 -0.0038854427 0.006125413 -0.0050232595 -125.06569 0 1010200 -125.06569 -125.06569 -0.0048615994 1.7879775e-05 -0.0067654462 -0.0078372319 -125.06569 0 1010300 -125.06569 -125.06569 -2.7654153e-05 0.00014326423 -0.00018942515 -3.6801543e-05 -125.06569 0 1010400 -125.06569 -125.06569 -2.7816644e-07 4.6006283e-06 2.4433504e-06 -7.878478e-06 -125.06569 0 1010500 -125.06569 -125.06569 3.661917e-09 2.817165e-08 -9.9218485e-09 -7.2640503e-09 -125.06569 0 1010566 -125.06569 -125.06569 -1.4845572e-09 -1.0538241e-09 -2.9566151e-09 -4.4323244e-10 -125.06569 0 Loop time of 1.85986 on 1 procs for 945 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 = -125.061506522 -125.06569209 -125.06569209 Force two-norm initial, final = 0.952377 9.94619e-12 Force max component initial, final = 0.93077 7.32112e-12 Final line search alpha, max atom move = 1 7.32112e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 79.42 Neigh | 0.11545 | 0.11545 | 0.11545 | 0.0 | 6.21 Comm | 0.085737 | 0.085737 | 0.085737 | 0.0 | 4.61 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.06 Other | | 0.1802 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010566 -125.02355 -125.02355 91.141981 -26.008988 0.21751971 299.21741 -125.02355 0 1010600 -125.02603 -125.02603 1.8528086 2.9573372 3.624805 -1.0237165 -125.02603 0 1010700 -125.02624 -125.02624 -1.2849049 -1.7435999 -0.67804826 -1.4330664 -125.02624 0 1010800 -125.02624 -125.02624 0.046648934 0.17878899 -0.05372707 0.014884883 -125.02624 0 1010900 -125.02624 -125.02624 0.1622945 0.021860025 0.41262916 0.052394306 -125.02624 0 1011000 -125.02624 -125.02624 0.00019806706 -0.0037841623 0.0038443955 0.00053396804 -125.02624 0 1011100 -125.02624 -125.02624 0.0030765871 0.0082310714 -0.0021206194 0.0031193094 -125.02624 0 1011200 -125.02624 -125.02624 -0.00021038377 -0.00079999684 0.00039424285 -0.00022539733 -125.02624 0 1011300 -125.02624 -125.02624 4.1408491e-07 -2.4153576e-07 6.728167e-07 8.109738e-07 -125.02624 0 1011400 -125.02624 -125.02624 -5.076062e-09 -8.6453661e-09 -1.9087623e-09 -4.6740576e-09 -125.02624 0 1011456 -125.02624 -125.02624 1.1943718e-09 -3.0667942e-10 3.5026278e-09 3.8716699e-10 -125.02624 0 Loop time of 1.51936 on 1 procs for 890 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 = -125.023549245 -125.026243487 -125.026243487 Force two-norm initial, final = 0.759147 9.0052e-12 Force max component initial, final = 0.740948 8.67588e-12 Final line search alpha, max atom move = 1 8.67588e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 79.25 Neigh | 0.081473 | 0.081473 | 0.081473 | 0.0 | 5.36 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 3.61 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1777 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1011456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011456 -124.99474 -124.99474 70.249209 -18.102934 1.0420482 227.80851 -124.99474 0 1011500 -124.99625 -124.99625 -2.6323951 0.057449287 -3.929683 -4.0249515 -124.99625 0 1011600 -124.99632 -124.99632 -5.2528966 -4.0011362 -4.9164367 -6.841117 -124.99632 0 1011700 -124.99632 -124.99632 -0.099289986 -0.09094483 -0.14370296 -0.063222169 -124.99632 0 1011800 -124.99632 -124.99632 -0.19966478 -0.41027695 -0.30835619 0.1196388 -124.99632 0 1011900 -124.99632 -124.99632 -0.027892342 -0.15453677 0.017041055 0.053818694 -124.99632 0 1012000 -124.99632 -124.99632 -0.0028164183 -0.0018041365 0.0029500331 -0.0095951515 -124.99632 0 1012100 -124.99632 -124.99632 -0.0006038301 -0.00055926513 -0.0017644302 0.00051220506 -124.99632 0 1012129 -124.99632 -124.99632 0.00083833308 -6.2391859e-05 0.0016618496 0.00091554148 -124.99632 0 Loop time of 2.09644 on 1 procs for 673 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 = -124.994744454 -124.996322713 -124.996322713 Force two-norm initial, final = 0.577577 4.91363e-06 Force max component initial, final = 0.564292 4.11737e-06 Final line search alpha, max atom move = 1 4.11737e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6702 | 1.6702 | 1.6702 | 0.0 | 79.67 Neigh | 0.15038 | 0.15038 | 0.15038 | 0.0 | 7.17 Comm | 0.04805 | 0.04805 | 0.04805 | 0.0 | 2.29 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.04 Other | | 0.2268 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 72 Dangerous builds = 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 : 1012129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012129 -124.97471 -124.97471 47.286075 -14.491624 1.3043205 155.04553 -124.97471 0 1012200 -124.97545 -124.97545 -2.1284904 -2.2725147 -1.6503356 -2.4626209 -124.97545 0 1012300 -124.97547 -124.97547 -0.17712028 -0.15888613 -0.33556183 -0.03691289 -124.97547 0 1012400 -124.97547 -124.97547 -0.23405243 -0.26821206 -0.050338576 -0.38360665 -124.97547 0 1012500 -124.97547 -124.97547 0.022682356 0.096703101 0.09916744 -0.12782347 -124.97547 0 1012600 -124.97547 -124.97547 -0.12976859 -0.16850216 -0.10405173 -0.11675187 -124.97547 0 1012700 -124.97547 -124.97547 0.016070874 -0.02155787 0.010009705 0.059760788 -124.97547 0 1012800 -124.97547 -124.97547 0.091820019 0.14004238 0.13429319 0.0011244821 -124.97547 0 1012900 -124.97547 -124.97547 0.0066273353 0.010127162 0.0054634242 0.0042914195 -124.97547 0 1013000 -124.97547 -124.97547 0.0028139934 0.0030113262 0.0029971676 0.0024334865 -124.97547 0 1013100 -124.97547 -124.97547 7.554228e-06 -0.00010047533 0.00011895413 4.1838802e-06 -124.97547 0 1013200 -124.97547 -124.97547 5.9120352e-08 -6.9641006e-07 9.6434918e-07 -9.0578065e-08 -124.97547 0 1013300 -124.97547 -124.97547 -2.3434732e-10 -5.468709e-10 6.7069244e-11 -2.2324031e-10 -124.97547 0 1013313 -124.97547 -124.97547 -3.5847881e-09 -3.7762575e-09 -9.2454724e-09 2.2673657e-09 -124.97547 0 Loop time of 1.96513 on 1 procs for 1184 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 = -124.974709641 -124.975472521 -124.975472521 Force two-norm initial, final = 0.393826 2.56678e-11 Force max component initial, final = 0.384147 2.29104e-11 Final line search alpha, max atom move = 1 2.29104e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.592 | 1.592 | 1.592 | 0.0 | 81.01 Neigh | 0.089344 | 0.089344 | 0.089344 | 0.0 | 4.55 Comm | 0.081491 | 0.081491 | 0.081491 | 0.0 | 4.15 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.02 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.07 Other | | 0.2005 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1013313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013313 -124.96321 -124.96321 26.532978 -9.6363443 0.36880787 88.866471 -124.96321 0 1013400 -124.96346 -124.96346 0.7189387 0.18776682 -2.2779817 4.247031 -124.96346 0 1013500 -124.96347 -124.96347 -0.42883521 -0.36444765 -0.27500886 -0.64704912 -124.96347 0 1013600 -124.96347 -124.96347 -0.95177627 -0.43539547 -1.3511016 -1.0688317 -124.96347 0 1013700 -124.96347 -124.96347 0.0009684124 0.018053434 -0.055125905 0.039977709 -124.96347 0 1013748 -124.96347 -124.96347 0.00034896643 0.00026173824 0.00022847534 0.00055668572 -124.96347 0 Loop time of 0.731365 on 1 procs for 435 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 = -124.963211882 -124.963466568 -124.963466568 Force two-norm initial, final = 0.226065 4.63369e-06 Force max component initial, final = 0.220216 1.3795e-06 Final line search alpha, max atom move = 1 1.3795e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5722 | 0.5722 | 0.5722 | 0.0 | 78.24 Neigh | 0.057364 | 0.057364 | 0.057364 | 0.0 | 7.84 Comm | 0.028152 | 0.028152 | 0.028152 | 0.0 | 3.85 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.07 Other | | 0.07304 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013748 -124.95996 -124.95996 9.5777435 1.2547752 0.38968711 27.088768 -124.95996 0 1013800 -124.95999 -124.95999 1.7374985 -0.78290297 3.6057525 2.389646 -124.95999 0 1013900 -124.95999 -124.95999 -0.017849117 -0.0019278838 -0.035252607 -0.016366862 -124.95999 0 1014000 -124.95999 -124.95999 -0.0065597793 0.0067611484 -0.0055892668 -0.020851219 -124.95999 0 1014100 -124.95999 -124.95999 -0.00067810485 0.0028739387 -0.0011475359 -0.0037607173 -124.95999 0 1014200 -124.95999 -124.95999 -1.8266729e-05 -3.7341274e-05 -1.0102798e-05 -7.3561137e-06 -124.95999 0 1014300 -124.95999 -124.95999 -5.8243373e-06 -7.381846e-06 -8.8361378e-06 -1.255028e-06 -124.95999 0 1014400 -124.95999 -124.95999 4.2178343e-08 4.7682418e-08 4.2571495e-08 3.6281116e-08 -124.95999 0 1014425 -124.95999 -124.95999 -6.2024813e-08 -4.6154038e-08 -7.3714319e-08 -6.6206082e-08 -124.95999 0 Loop time of 1.2961 on 1 procs for 677 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 = -124.959964656 -124.959987214 -124.959987214 Force two-norm initial, final = 0.0684697 2.71144e-10 Force max component initial, final = 0.0671341 1.82692e-10 Final line search alpha, max atom move = 1 1.82692e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 82.48 Neigh | 0.014312 | 0.014312 | 0.014312 | 0.0 | 1.10 Comm | 0.069152 | 0.069152 | 0.069152 | 0.0 | 5.34 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1426 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 1014425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014425 -124.96496 -124.96496 -13.790417 1.4804858 -4.0613891 -38.790347 -124.96496 0 1014500 -124.965 -124.965 1.1882335 1.0178107 1.0444313 1.5024584 -124.965 0 1014600 -124.965 -124.965 0.063670465 -0.027367956 0.030335257 0.1880441 -124.965 0 1014700 -124.965 -124.965 0.04725534 0.0015713005 0.021284279 0.11891044 -124.965 0 1014800 -124.965 -124.965 0.017596016 0.025684865 0.016541732 0.010561452 -124.965 0 1014900 -124.965 -124.965 1.5027629e-05 -0.00040657394 0.00045355478 -1.8979559e-06 -124.965 0 1015000 -124.965 -124.965 2.9904654e-07 -2.2194546e-07 1.1697471e-07 1.0021104e-06 -124.965 0 1015100 -124.965 -124.965 5.882431e-09 7.8112254e-09 -7.8340651e-09 1.7670133e-08 -124.965 0 1015101 -124.965 -124.965 -1.1391595e-08 -4.6308321e-09 -2.2560036e-08 -6.9839174e-09 -124.965 0 Loop time of 1.75293 on 1 procs for 676 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 = -124.964955026 -124.965002105 -124.965002105 Force two-norm initial, final = 0.0985168 5.97483e-11 Force max component initial, final = 0.0961372 5.59102e-11 Final line search alpha, max atom move = 1 5.59102e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 77.68 Neigh | 0.045082 | 0.045082 | 0.045082 | 0.0 | 2.57 Comm | 0.062693 | 0.062693 | 0.062693 | 0.0 | 3.58 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.2825 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 1015101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015101 -124.97825 -124.97825 -29.78234 9.5582524 -1.6767498 -97.228524 -124.97825 0 1015200 -124.97856 -124.97856 0.098113882 -0.46214313 0.1126037 0.64388107 -124.97856 0 1015300 -124.97857 -124.97857 0.0066921696 0.0018000014 0.086353349 -0.068076842 -124.97857 0 1015400 -124.97857 -124.97857 -0.16543414 -0.052800427 -0.26614746 -0.17735455 -124.97857 0 1015500 -124.97857 -124.97857 -0.010656857 -0.010317786 0.039298558 -0.060951342 -124.97857 0 1015600 -124.97857 -124.97857 0.0050670388 0.014148327 -0.03014924 0.031202029 -124.97857 0 1015700 -124.97857 -124.97857 -1.8575538e-05 0.00057734431 0.0010720314 -0.0017051024 -124.97857 0 1015800 -124.97857 -124.97857 -0.00045739107 -0.00061136626 -0.00053077684 -0.0002300301 -124.97857 0 1015900 -124.97857 -124.97857 -3.9147019e-06 -4.1738629e-06 -6.2915537e-06 -1.2786889e-06 -124.97857 0 1016000 -124.97857 -124.97857 -3.5615497e-07 2.1539546e-07 -3.6977146e-07 -9.1408889e-07 -124.97857 0 1016100 -124.97857 -124.97857 4.690875e-07 3.6882484e-08 9.9210188e-07 3.7827815e-07 -124.97857 0 1016200 -124.97857 -124.97857 9.4188382e-09 1.128796e-08 8.5380639e-09 8.4304912e-09 -124.97857 0 1016300 -124.97857 -124.97857 1.1886358e-09 5.1973498e-11 1.258773e-09 2.255161e-09 -124.97857 0 Loop time of 2.10656 on 1 procs for 1199 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 = -124.978247237 -124.978566749 -124.978566749 Force two-norm initial, final = 0.247069 6.77195e-12 Force max component initial, final = 0.240958 5.58886e-12 Final line search alpha, max atom move = 1 5.58886e-12 Iterations, force evaluations = 1199 2397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7336 | 1.7336 | 1.7336 | 0.0 | 82.30 Neigh | 0.06813 | 0.06813 | 0.06813 | 0.0 | 3.23 Comm | 0.083529 | 0.083529 | 0.083529 | 0.0 | 3.97 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.02 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.07 Other | | 0.2196 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1016300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016300 -125.00018 -125.00018 -48.976555 12.010313 -1.5884909 -157.35149 -125.00018 0 1016400 -125.00102 -125.00102 -0.28375198 0.23395932 -0.35902977 -0.7261855 -125.00102 0 1016500 -125.00103 -125.00103 0.036317205 -0.022047467 -0.023176778 0.15417586 -125.00103 0 1016600 -125.00103 -125.00103 -0.15239756 -0.21107541 -0.2630591 0.016941828 -125.00103 0 1016700 -125.00103 -125.00103 -0.019821126 -0.013493926 -0.025010902 -0.020958548 -125.00103 0 1016800 -125.00103 -125.00103 -4.8959869e-06 -0.0019305361 0.00046657779 0.0014492703 -125.00103 0 1016900 -125.00103 -125.00103 1.2633238e-06 2.21853e-06 1.880707e-06 -3.0926553e-07 -125.00103 0 1017000 -125.00103 -125.00103 -2.4772984e-08 -2.5439388e-09 -4.0300178e-08 -3.1474836e-08 -125.00103 0 1017100 -125.00103 -125.00103 -3.1875806e-09 -1.3998678e-08 -4.2781498e-09 8.7140857e-09 -125.00103 0 1017200 -125.00103 -125.00103 -1.9002596e-10 9.3214195e-10 2.9325826e-09 -4.4348024e-09 -125.00103 0 1017300 -125.00103 -125.00103 2.8119514e-09 5.9932761e-09 8.5647879e-09 -6.1222098e-09 -125.00103 0 1017400 -125.00103 -125.00103 3.9729176e-10 4.1835449e-10 -4.8946799e-10 1.2629888e-09 -125.00103 0 1017500 -125.00103 -125.00103 3.8495378e-10 1.0320894e-09 -3.2467209e-10 4.4744406e-10 -125.00103 0 1017510 -125.00103 -125.00103 -7.4108835e-10 -1.5090386e-10 -8.2858632e-10 -1.2437749e-09 -125.00103 0 Loop time of 2.03883 on 1 procs for 1210 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 = -125.000181423 -125.001031043 -125.001031043 Force two-norm initial, final = 0.399038 4.24075e-12 Force max component initial, final = 0.389915 3.08203e-12 Final line search alpha, max atom move = 1 3.08203e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 83.72 Neigh | 0.081658 | 0.081658 | 0.081658 | 0.0 | 4.01 Comm | 0.067065 | 0.067065 | 0.067065 | 0.0 | 3.29 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.06 Other | | 0.1816 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 90 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 : 1017510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017510 -125.03099 -125.03099 -67.24806 17.057161 -0.41407413 -218.38727 -125.03099 0 1017600 -125.0326 -125.0326 0.76913854 8.7624673 -2.8902514 -3.5648003 -125.0326 0 1017700 -125.03264 -125.03264 0.18475695 -2.665951 -0.87273462 4.0929565 -125.03264 0 1017800 -125.03264 -125.03264 -0.11985601 -0.11652357 -0.22174988 -0.021294593 -125.03264 0 1017900 -125.03264 -125.03264 -0.019923608 -0.0045936267 0.0090239588 -0.064201155 -125.03264 0 1018000 -125.03264 -125.03264 -0.013178941 0.019572276 -0.020317821 -0.038791279 -125.03264 0 1018100 -125.03264 -125.03264 -0.0063826606 -0.018486683 -0.0072518639 0.0065905648 -125.03264 0 1018200 -125.03264 -125.03264 -0.012178772 -0.0024259675 -0.035065431 0.00095508365 -125.03264 0 1018300 -125.03264 -125.03264 -0.0042568855 -0.018445189 0.017127026 -0.011452494 -125.03264 0 1018400 -125.03264 -125.03264 -5.5826434e-05 -0.00042614214 0.00012290629 0.00013575655 -125.03264 0 1018500 -125.03264 -125.03264 -0.00096185053 -0.00056399846 -0.0012860842 -0.0010354689 -125.03264 0 1018600 -125.03264 -125.03264 -2.5289321e-06 -1.8828239e-06 -2.1357862e-06 -3.5681862e-06 -125.03264 0 1018641 -125.03264 -125.03264 4.7832204e-09 2.8821913e-09 5.5336284e-09 5.9338415e-09 -125.03264 0 Loop time of 2.05518 on 1 procs for 1131 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.030991195 -125.032637612 -125.032637612 Force two-norm initial, final = 0.553641 4.88834e-11 Force max component initial, final = 0.541062 1.47012e-11 Final line search alpha, max atom move = 0.5 7.35061e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6948 | 1.6948 | 1.6948 | 0.0 | 82.46 Neigh | 0.10763 | 0.10763 | 0.10763 | 0.0 | 5.24 Comm | 0.068504 | 0.068504 | 0.068504 | 0.0 | 3.33 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.06 Other | | 0.1829 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018641 -125.07113 -125.07113 -86.051236 19.618621 -0.52955367 -277.24277 -125.07113 0 1018700 -125.07372 -125.07372 -0.76981574 -8.20433 4.7006397 1.1942432 -125.07372 0 1018800 -125.07383 -125.07383 -3.2651067 -4.7877426 -1.3227256 -3.6848517 -125.07383 0 1018900 -125.07384 -125.07384 0.11951187 0.24678564 -0.020558364 0.13230833 -125.07384 0 1019000 -125.07384 -125.07384 0.15203197 0.31926308 0.09188754 0.044945297 -125.07384 0 1019100 -125.07384 -125.07384 0.0050543997 0.064858089 -0.011924187 -0.037770702 -125.07384 0 1019200 -125.07384 -125.07384 0.00053205063 0.00082639336 -0.00044903261 0.0012187911 -125.07384 0 1019300 -125.07384 -125.07384 3.1613569e-05 6.7874314e-05 -8.5009574e-06 3.5467351e-05 -125.07384 0 1019384 -125.07384 -125.07384 5.0807419e-06 1.6045819e-05 -5.7582642e-06 4.9546709e-06 -125.07384 0 Loop time of 1.56463 on 1 procs for 743 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 = -125.071126579 -125.073837467 -125.073837467 Force two-norm initial, final = 0.702476 4.58405e-08 Force max component initial, final = 0.686704 3.973e-08 Final line search alpha, max atom move = 1 3.973e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 71.48 Neigh | 0.21631 | 0.21631 | 0.21631 | 0.0 | 13.82 Comm | 0.078815 | 0.078815 | 0.078815 | 0.0 | 5.04 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.05 Other | | 0.1501 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 135 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 : 1019384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019384 -125.12117 -125.12117 -103.84423 22.511666 0.26061433 -334.30498 -125.12117 0 1019400 -125.12451 -125.12451 -20.530586 16.71896 -78.625177 0.31445928 -125.12451 0 1019500 -125.12519 -125.12519 0.6269534 2.7539562 1.6541298 -2.5272258 -125.12519 0 1019600 -125.12521 -125.12521 -0.22611348 0.05105294 -2.2493942 1.5200008 -125.12521 0 1019700 -125.12522 -125.12522 0.18988282 0.42525431 -0.067205029 0.21159919 -125.12522 0 1019800 -125.12522 -125.12522 0.078820734 0.093491968 0.069282268 0.073687966 -125.12522 0 1019900 -125.12522 -125.12522 2.7828799e-05 0.0001370952 3.3179982e-05 -8.6788786e-05 -125.12522 0 1020000 -125.12522 -125.12522 7.8751832e-07 6.3560869e-07 -6.3803809e-07 2.3649844e-06 -125.12522 0 1020100 -125.12522 -125.12522 6.4734938e-09 4.7131693e-09 -2.4633386e-09 1.7170651e-08 -125.12522 0 1020176 -125.12522 -125.12522 -7.9069497e-10 -9.0187978e-10 -2.0659264e-09 5.9572126e-10 -125.12522 0 Loop time of 1.69527 on 1 procs for 792 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 = -125.121170215 -125.125215349 -125.125215349 Force two-norm initial, final = 0.846945 1.06218e-11 Force max component initial, final = 0.827774 5.11366e-12 Final line search alpha, max atom move = 1 5.11366e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2381 | 1.2381 | 1.2381 | 0.0 | 73.03 Neigh | 0.24218 | 0.24218 | 0.24218 | 0.0 | 14.29 Comm | 0.061822 | 0.061822 | 0.061822 | 0.0 | 3.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.06 Other | | 0.1521 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 130 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 : 1020176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020176 -125.18171 -125.18171 -123.83953 20.123075 0.088576921 -391.73025 -125.18171 0 1020200 -125.18673 -125.18673 38.311077 12.134602 37.762403 65.036225 -125.18673 0 1020300 -125.18737 -125.18737 -2.6676355 2.8797049 -1.9690237 -8.9135878 -125.18737 0 1020400 -125.18738 -125.18738 -0.1558195 0.037335085 -0.29575255 -0.20904103 -125.18738 0 1020500 -125.18739 -125.18739 -0.0082191673 -0.01426527 -0.0045439344 -0.0058482975 -125.18739 0 1020600 -125.18739 -125.18739 -0.0046406667 0.019239768 -0.0078372491 -0.025324519 -125.18739 0 1020700 -125.18739 -125.18739 -4.2521872e-06 8.6397386e-06 -3.3213951e-05 1.1817651e-05 -125.18739 0 1020800 -125.18739 -125.18739 -7.3793297e-07 -1.7077005e-06 1.2284159e-06 -1.7345143e-06 -125.18739 0 1020900 -125.18739 -125.18739 -2.6384401e-09 1.5690057e-07 -1.72163e-07 7.3471167e-09 -125.18739 0 1020995 -125.18739 -125.18739 -1.1532798e-09 1.2121251e-09 -1.0631837e-08 5.959873e-09 -125.18739 0 Loop time of 1.87768 on 1 procs for 819 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.181712951 -125.187385483 -125.187385483 Force two-norm initial, final = 0.991471 3.51037e-11 Force max component initial, final = 0.969586 2.63045e-11 Final line search alpha, max atom move = 1 2.63045e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 74.87 Neigh | 0.18379 | 0.18379 | 0.18379 | 0.0 | 9.79 Comm | 0.087551 | 0.087551 | 0.087551 | 0.0 | 4.66 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.05 Other | | 0.1994 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020995 -125.25323 -125.25323 -143.67186 14.981214 0.68095002 -446.67774 -125.25323 0 1021000 -125.25809 -125.25809 -129.60875 -54.015401 -53.416042 -281.39481 -125.25809 0 1021100 -125.26068 -125.26068 8.2445497 18.119773 4.1164502 2.497426 -125.26068 0 1021200 -125.26077 -125.26077 -0.091136971 -0.37090334 -0.99493576 1.0924282 -125.26077 0 1021300 -125.26077 -125.26077 -0.23544215 -0.64143184 0.2464783 -0.3113729 -125.26077 0 1021400 -125.26077 -125.26077 0.048010614 0.035276041 0.16172027 -0.052964464 -125.26077 0 1021500 -125.26077 -125.26077 0.10830332 0.045085096 0.095730907 0.18409396 -125.26077 0 1021600 -125.26077 -125.26077 0.037149809 0.035261383 0.011722317 0.064465728 -125.26077 0 1021700 -125.26077 -125.26077 -6.3966142e-07 -5.5709217e-05 0.00010437745 -5.0587215e-05 -125.26077 0 1021800 -125.26077 -125.26077 -4.1860054e-05 -4.6220004e-05 -4.9261016e-05 -3.0099143e-05 -125.26077 0 1021900 -125.26077 -125.26077 -9.0957107e-08 -1.0751324e-07 -6.2453127e-08 -1.0290495e-07 -125.26077 0 1022000 -125.26077 -125.26077 -1.4000978e-08 -5.374465e-08 3.0353907e-08 -1.8612191e-08 -125.26077 0 1022100 -125.26077 -125.26077 -3.958578e-09 -5.3248917e-09 -2.0002087e-09 -4.5506337e-09 -125.26077 0 1022114 -125.26077 -125.26077 -1.3406089e-10 -1.672608e-10 -3.4115255e-11 -2.008066e-10 -125.26077 0 Loop time of 2.86258 on 1 procs for 1119 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 = -125.253229738 -125.260771064 -125.260771064 Force two-norm initial, final = 1.1297 1.59606e-12 Force max component initial, final = 1.10508 4.968e-13 Final line search alpha, max atom move = 1 4.968e-13 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2742 | 2.2742 | 2.2742 | 0.0 | 79.45 Neigh | 0.23901 | 0.23901 | 0.23901 | 0.0 | 8.35 Comm | 0.064646 | 0.064646 | 0.064646 | 0.0 | 2.26 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.04 Other | | 0.2832 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022114 -125.33595 -125.33595 -163.58612 6.7081314 3.1934573 -500.65995 -125.33595 0 1022200 -125.34541 -125.34541 -5.2005426 -0.33182354 -5.4476505 -9.8221539 -125.34541 0 1022300 -125.34553 -125.34553 -0.77112386 -1.7536489 -0.064887106 -0.49483554 -125.34553 0 1022400 -125.34554 -125.34554 -0.063269265 0.33364114 -0.41160811 -0.11184083 -125.34554 0 1022500 -125.34554 -125.34554 -0.0036343206 -0.0048362606 0.010569499 -0.0166362 -125.34554 0 1022600 -125.34554 -125.34554 -0.0070127886 -0.019407208 -0.050085576 0.048454418 -125.34554 0 1022700 -125.34554 -125.34554 -0.0092151076 -0.0076034019 -0.0056600394 -0.014381882 -125.34554 0 1022800 -125.34554 -125.34554 -0.00021075452 -0.0018798658 0.0003423244 0.00090527782 -125.34554 0 1022877 -125.34554 -125.34554 -0.00051146289 -0.00042854428 -0.00060641967 -0.00049942472 -125.34554 0 Loop time of 1.44845 on 1 procs for 763 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 = -125.335945784 -125.345538324 -125.345538324 Force two-norm initial, final = 1.2653 2.22232e-06 Force max component initial, final = 1.23798 1.49872e-06 Final line search alpha, max atom move = 1 1.49872e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 74.09 Neigh | 0.14923 | 0.14923 | 0.14923 | 0.0 | 10.30 Comm | 0.049342 | 0.049342 | 0.049342 | 0.0 | 3.41 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1757 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 153 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022877 -125.42944 -125.42944 -179.89726 -6.9145557 6.0883151 -538.86554 -125.42944 0 1022900 -125.4396 -125.4396 8.7293709 36.654865 -17.569811 7.1030581 -125.4396 0 1023000 -125.44092 -125.44092 6.0039628 13.409875 -4.3199565 8.9219706 -125.44092 0 1023100 -125.44094 -125.44094 0.2136994 0.18560627 0.6560845 -0.20059256 -125.44094 0 1023200 -125.44094 -125.44094 0.010379544 -0.0053550014 0.016473816 0.020019818 -125.44094 0 1023300 -125.44094 -125.44094 -0.0034385808 -0.016014815 0.0045326176 0.0011664551 -125.44094 0 1023369 -125.44094 -125.44094 -0.012675814 0.0087490424 0.0026668961 -0.049443381 -125.44094 0 Loop time of 1.16649 on 1 procs for 492 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 = -125.429435098 -125.440940309 -125.440940309 Force two-norm initial, final = 1.36237 0.000124852 Force max component initial, final = 1.33168 0.000122192 Final line search alpha, max atom move = 1 0.000122192 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81214 | 0.81214 | 0.81214 | 0.0 | 69.62 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 12.87 Comm | 0.051898 | 0.051898 | 0.051898 | 0.0 | 4.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.04 Other | | 0.1517 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023369 -125.53175 -125.53175 -190.23587 -21.891692 14.888687 -563.70462 -125.53175 0 1023400 -125.54372 -125.54372 13.579008 11.12497 -14.638243 44.250297 -125.54372 0 1023500 -125.54463 -125.54463 0.34723714 -5.7944219 1.6331907 5.2029427 -125.54463 0 1023600 -125.54468 -125.54468 -0.075944846 -0.163989 0.0096019939 -0.073447533 -125.54468 0 1023700 -125.54468 -125.54468 -0.076730745 -0.36489495 0.1804986 -0.045795881 -125.54468 0 1023800 -125.54468 -125.54468 -0.018731072 -0.036957848 -0.10716427 0.087928899 -125.54468 0 1023900 -125.54468 -125.54468 -0.050244485 -0.05569895 -0.085338408 -0.0096960985 -125.54468 0 1024000 -125.54468 -125.54468 0.00049867414 -0.0041640432 0.002298602 0.0033614636 -125.54468 0 1024100 -125.54468 -125.54468 -7.8201566e-06 -0.011870739 0.01104625 0.00080102909 -125.54468 0 1024200 -125.54468 -125.54468 -1.0013512e-06 5.6415754e-06 1.2444226e-05 -2.1089855e-05 -125.54468 0 1024240 -125.54468 -125.54468 -3.0745747e-07 -3.0978452e-07 -2.8294722e-07 -3.2964068e-07 -125.54468 0 Loop time of 2.58451 on 1 procs for 871 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 = -125.531754925 -125.544679633 -125.544679633 Force two-norm initial, final = 1.42675 1.75293e-09 Force max component initial, final = 1.39219 8.14175e-10 Final line search alpha, max atom move = 1 8.14175e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9209 | 1.9209 | 1.9209 | 0.0 | 74.32 Neigh | 0.29449 | 0.29449 | 0.29449 | 0.0 | 11.39 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 5.06 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.04 Other | | 0.2369 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 171 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024240 -125.63865 -125.63865 -194.17866 -45.00178 26.689019 -564.22322 -125.63865 0 1024300 -125.65125 -125.65125 -8.5934195 -13.414446 19.305563 -31.671376 -125.65125 0 1024400 -125.6519 -125.6519 -0.54450937 14.98774 -4.5327259 -12.088542 -125.6519 0 1024500 -125.65194 -125.65194 -0.19203943 -0.11521063 -0.54386988 0.082962232 -125.65194 0 1024600 -125.65194 -125.65194 -0.35617818 -0.38101966 -0.31989224 -0.36762263 -125.65194 0 1024700 -125.65194 -125.65194 4.6553935e-05 -0.00015750273 0.00040524281 -0.00010807828 -125.65194 0 1024800 -125.65194 -125.65194 -0.00014883745 -0.0017588929 -0.00066089062 0.0019732712 -125.65194 0 1024900 -125.65194 -125.65194 4.4196671e-07 2.3339905e-06 6.7628127e-07 -1.6843716e-06 -125.65194 0 1024912 -125.65194 -125.65194 -2.0491042e-07 7.9399394e-08 -1.438064e-06 7.4393338e-07 -125.65194 0 Loop time of 1.98106 on 1 procs for 672 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 = -125.638651594 -125.651939084 -125.651939084 Force two-norm initial, final = 1.43269 2.58208e-08 Force max component initial, final = 1.39258 6.93581e-09 Final line search alpha, max atom move = 1 6.93581e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3753 | 1.3753 | 1.3753 | 0.0 | 69.42 Neigh | 0.38088 | 0.38088 | 0.38088 | 0.0 | 19.23 Comm | 0.085023 | 0.085023 | 0.085023 | 0.0 | 4.29 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.04 Other | | 0.1389 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 206 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024912 -125.74279 -125.74279 -185.3285 -73.107783 44.557566 -527.43528 -125.74279 0 1025000 -125.75439 -125.75439 -5.0289093 -1.9668843 -7.1925501 -5.9272935 -125.75439 0 1025100 -125.75452 -125.75452 -4.9983235 -8.1625491 4.0959282 -10.92835 -125.75452 0 1025200 -125.75454 -125.75454 0.21659985 -1.4735246 0.29460313 1.8287211 -125.75454 0 1025300 -125.75454 -125.75454 0.53491489 0.82513602 0.021340738 0.7582679 -125.75454 0 1025400 -125.75454 -125.75454 0.061800966 0.1537284 0.040255448 -0.0085809502 -125.75454 0 1025500 -125.75454 -125.75454 -0.20609597 -0.35222986 -0.039754078 -0.22630397 -125.75454 0 1025600 -125.75454 -125.75454 -0.024044886 0.0014951187 -0.051093804 -0.022535973 -125.75454 0 1025700 -125.75454 -125.75454 -0.0064619323 -0.0081249016 -0.008083801 -0.0031770942 -125.75454 0 1025800 -125.75454 -125.75454 -0.0017852364 -0.0040366582 -0.0028913704 0.0015723193 -125.75454 0 1025900 -125.75454 -125.75454 -0.00032065482 -0.00017294629 -0.0018437657 0.0010547475 -125.75454 0 1026000 -125.75454 -125.75454 -1.177142e-05 0.00026736786 -0.00021689741 -8.5784699e-05 -125.75454 0 1026100 -125.75454 -125.75454 -1.6700551e-08 -2.2086237e-08 -1.6924376e-08 -1.1091039e-08 -125.75454 0 1026183 -125.75454 -125.75454 -1.7434503e-09 -5.373102e-10 -3.2180733e-09 -1.4749673e-09 -125.75454 0 Loop time of 3.30055 on 1 procs for 1271 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 = -125.742791051 -125.754544551 -125.754544551 Force two-norm initial, final = 1.35078 8.94689e-12 Force max component initial, final = 1.30096 7.93279e-12 Final line search alpha, max atom move = 1 7.93279e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5312 | 2.5312 | 2.5312 | 0.0 | 76.69 Neigh | 0.22894 | 0.22894 | 0.22894 | 0.0 | 6.94 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 3.91 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.04 Other | | 0.4095 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 221 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026183 -125.83281 -125.83281 -160.79938 -104.47703 67.893617 -445.81473 -125.83281 0 1026200 -125.83973 -125.83973 -135.82165 -46.85045 -149.9371 -210.6774 -125.83973 0 1026300 -125.84102 -125.84102 -1.2844614 7.0726979 -9.1683606 -1.7577214 -125.84102 0 1026400 -125.84109 -125.84109 -0.045962127 -0.11747195 -0.048476654 0.02806222 -125.84109 0 1026500 -125.84109 -125.84109 0.17690038 -0.2498078 0.43146017 0.34904876 -125.84109 0 1026600 -125.84109 -125.84109 0.028318924 0.058597986 0.018648264 0.0077105231 -125.84109 0 1026700 -125.84109 -125.84109 0.0076326529 0.0086568769 0.0025225107 0.011718571 -125.84109 0 1026800 -125.84109 -125.84109 0.00022376886 0.00035134511 -0.00045344683 0.00077340831 -125.84109 0 1026900 -125.84109 -125.84109 3.3600268e-06 -5.7766973e-06 -5.0731307e-06 2.0929908e-05 -125.84109 0 1026948 -125.84109 -125.84109 1.0563169e-06 9.2659527e-07 1.4061361e-06 8.3621933e-07 -125.84109 0 Loop time of 1.97151 on 1 procs for 765 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 = -125.83281294 -125.841091612 -125.841091612 Force two-norm initial, final = 1.16847 4.78158e-09 Force max component initial, final = 1.09901 3.46434e-09 Final line search alpha, max atom move = 1 3.46434e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5576 | 1.5576 | 1.5576 | 0.0 | 79.01 Neigh | 0.20014 | 0.20014 | 0.20014 | 0.0 | 10.15 Comm | 0.063222 | 0.063222 | 0.063222 | 0.0 | 3.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.015986 | 0.015986 | 0.015986 | 0.0 | 0.81 Other | | 0.1343 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 157 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026948 -125.89606 -125.89606 -114.83365 -138.21195 98.39991 -304.68892 -125.89606 0 1027000 -125.89965 -125.89965 -31.753714 -42.838941 -37.847535 -14.574665 -125.89965 0 1027100 -125.8999 -125.8999 -1.1154755 -1.6172868 1.1397987 -2.8689385 -125.8999 0 1027200 -125.8999 -125.8999 0.2048029 0.19461609 0.1540255 0.26576711 -125.8999 0 1027300 -125.8999 -125.8999 -0.3104952 -0.53203998 0.093704376 -0.49315 -125.8999 0 1027400 -125.8999 -125.8999 -0.032966042 0.063525648 -0.080405213 -0.08201856 -125.8999 0 1027500 -125.8999 -125.8999 -0.0041974178 -0.0074280261 -0.0012319397 -0.0039322876 -125.8999 0 1027600 -125.8999 -125.8999 -0.001452687 -0.0032785942 -0.00090443806 -0.00017502884 -125.8999 0 1027700 -125.8999 -125.8999 -0.00015532413 -0.00011340532 -9.9097876e-05 -0.0002534692 -125.8999 0 1027800 -125.8999 -125.8999 3.4069045e-06 2.9027102e-06 1.768954e-06 5.5490493e-06 -125.8999 0 1027900 -125.8999 -125.8999 -5.6420319e-10 1.0229526e-09 -5.9810431e-10 -2.1174578e-09 -125.8999 0 1028000 -125.8999 -125.8999 -2.6582167e-09 -5.8181795e-09 -1.9199431e-09 -2.3652748e-10 -125.8999 0 Loop time of 2.73732 on 1 procs for 1052 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 = -125.896057484 -125.899904134 -125.899904134 Force two-norm initial, final = 0.876769 1.52942e-11 Force max component initial, final = 0.750771 1.4334e-11 Final line search alpha, max atom move = 1 1.4334e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 77.77 Neigh | 0.23509 | 0.23509 | 0.23509 | 0.0 | 8.59 Comm | 0.090427 | 0.090427 | 0.090427 | 0.0 | 3.30 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.05 Other | | 0.2815 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48768 ave 48768 max 48768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48768 Ave neighs/atom = 420.414 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028000 -125.9236 -125.9236 -47.114562 -143.26982 128.55833 -126.63219 -125.9236 0 1028100 -125.92432 -125.92432 0.86254571 0.97878225 0.8210043 0.78785059 -125.92432 0 1028200 -125.92433 -125.92433 0.023216221 -0.21412104 0.23819947 0.045570238 -125.92433 0 1028300 -125.92433 -125.92433 -0.009121831 0.015623856 -0.011624255 -0.031365095 -125.92433 0 1028400 -125.92433 -125.92433 0.00072996789 0.00098925339 0.00036653646 0.00083411382 -125.92433 0 1028500 -125.92433 -125.92433 8.2765468e-07 1.9393598e-07 1.565079e-06 7.2394902e-07 -125.92433 0 1028600 -125.92433 -125.92433 -1.4913836e-10 -1.0511951e-10 4.221822e-10 -7.6447776e-10 -125.92433 0 1028667 -125.92433 -125.92433 1.8220282e-09 -5.334647e-10 1.4562527e-09 4.5432965e-09 -125.92433 0 Loop time of 1.80749 on 1 procs for 667 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 = -125.923595206 -125.924328085 -125.924328085 Force two-norm initial, final = 0.57237 1.19524e-11 Force max component initial, final = 0.352919 1.1192e-11 Final line search alpha, max atom move = 1 1.1192e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 76.95 Neigh | 0.14139 | 0.14139 | 0.14139 | 0.0 | 7.82 Comm | 0.057494 | 0.057494 | 0.057494 | 0.0 | 3.18 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.2167 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 1028667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028667 -125.91664 -125.91664 15.324076 -142.84019 148.14889 40.663529 -125.91664 0 1028700 -125.91679 -125.91679 -2.2926985 -2.9545198 -0.16579461 -3.7577812 -125.91679 0 1028800 -125.9168 -125.9168 -0.30548429 -0.91757948 0.5800842 -0.5789576 -125.9168 0 1028900 -125.9168 -125.9168 -0.12917441 -0.3689582 0.095769099 -0.11433414 -125.9168 0 1029000 -125.9168 -125.9168 0.34321694 0.27616968 0.20283686 0.55064428 -125.9168 0 1029100 -125.9168 -125.9168 0.0089156483 0.0010138586 0.048437339 -0.022704253 -125.9168 0 1029200 -125.9168 -125.9168 -0.0077003644 -0.0084833615 -0.0040106235 -0.010607108 -125.9168 0 1029300 -125.9168 -125.9168 0.00013999178 -9.8665445e-05 0.00024326413 0.00027537667 -125.9168 0 1029400 -125.9168 -125.9168 1.3819337e-09 -7.0905592e-08 6.2220076e-08 1.2831318e-08 -125.9168 0 1029500 -125.9168 -125.9168 4.3515202e-10 -9.2023323e-10 -3.0162416e-10 2.5273135e-09 -125.9168 0 1029600 -125.9168 -125.9168 -8.7935322e-09 -8.2541167e-09 -5.393058e-09 -1.2733422e-08 -125.9168 0 1029616 -125.9168 -125.9168 1.2866623e-09 9.7404418e-10 2.5294355e-09 3.5650732e-10 -125.9168 0 Loop time of 1.91654 on 1 procs for 949 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 = -125.91663994 -125.916800757 -125.916800757 Force two-norm initial, final = 0.517227 8.23263e-12 Force max component initial, final = 0.364895 6.22863e-12 Final line search alpha, max atom move = 1 6.22863e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 83.89 Neigh | 0.043504 | 0.043504 | 0.043504 | 0.0 | 2.27 Comm | 0.048678 | 0.048678 | 0.048678 | 0.0 | 2.54 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.11 Other | | 0.2143 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 1029616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029616 -125.88577 -125.88577 62.061089 -130.29236 152.71104 163.76458 -125.88577 0 1029700 -125.88683 -125.88683 -11.839224 -10.4715 -0.47637471 -24.569798 -125.88683 0 1029800 -125.88685 -125.88685 -0.22508849 -0.34204436 -0.19520922 -0.1380119 -125.88685 0 1029900 -125.88685 -125.88685 -0.012662524 0.049754859 -0.0091301989 -0.078612234 -125.88685 0 1030000 -125.88685 -125.88685 -0.011424807 -0.046571805 -0.0031858838 0.015483266 -125.88685 0 1030052 -125.88685 -125.88685 0.0021535547 0.0025512712 -0.0031550527 0.0070644457 -125.88685 0 Loop time of 0.79345 on 1 procs for 436 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 = -125.88576814 -125.886851669 -125.886851669 Force two-norm initial, final = 0.645275 2.03553e-05 Force max component initial, final = 0.403371 1.73997e-05 Final line search alpha, max atom move = 1 1.73997e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58708 | 0.58708 | 0.58708 | 0.0 | 73.99 Neigh | 0.080284 | 0.080284 | 0.080284 | 0.0 | 10.12 Comm | 0.027141 | 0.027141 | 0.027141 | 0.0 | 3.42 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.09841 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030052 -125.84388 -125.84388 90.382051 -105.50297 144.50541 232.14371 -125.84388 0 1030100 -125.84578 -125.84578 0.48966186 -1.1988071 1.3847848 1.2830079 -125.84578 0 1030200 -125.84586 -125.84586 -0.80284611 -1.2398643 -0.47778812 -0.69088587 -125.84586 0 1030300 -125.84587 -125.84587 -0.05338171 -0.10156438 -0.4271355 0.36855475 -125.84587 0 1030400 -125.84587 -125.84587 0.00025133207 -0.010663378 0.033173099 -0.021755724 -125.84587 0 1030500 -125.84587 -125.84587 0.013966507 0.03501124 0.04407421 -0.037185928 -125.84587 0 1030600 -125.84587 -125.84587 -2.0710336e-05 -0.00023851011 9.9229081e-05 7.7150027e-05 -125.84587 0 1030700 -125.84587 -125.84587 -3.5682105e-05 -1.9817162e-05 -6.451255e-05 -2.2716604e-05 -125.84587 0 1030800 -125.84587 -125.84587 8.6274734e-09 6.4656332e-08 -6.6783577e-08 2.8009665e-08 -125.84587 0 1030886 -125.84587 -125.84587 -9.9232909e-10 -1.9032385e-09 -2.4772304e-09 1.4034817e-09 -125.84587 0 Loop time of 1.49829 on 1 procs for 834 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 = -125.843883103 -125.84586556 -125.84586556 Force two-norm initial, final = 0.734241 9.98238e-12 Force max component initial, final = 0.571881 6.10299e-12 Final line search alpha, max atom move = 1 6.10299e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 76.46 Neigh | 0.092203 | 0.092203 | 0.092203 | 0.0 | 6.15 Comm | 0.059019 | 0.059019 | 0.059019 | 0.0 | 3.94 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.2004 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030886 -125.80096 -125.80096 97.725924 -86.122467 127.5791 251.72114 -125.80096 0 1030900 -125.8027 -125.8027 -6.5355154 -4.8062332 -11.947423 -2.8528902 -125.8027 0 1031000 -125.80309 -125.80309 -0.11473317 -3.0172333 6.2234573 -3.5504235 -125.80309 0 1031100 -125.80314 -125.80314 1.5766487 0.69092625 5.1775376 -1.1385176 -125.80314 0 1031200 -125.80314 -125.80314 -0.025857225 -0.0069401454 -0.03972987 -0.030901659 -125.80314 0 1031300 -125.80314 -125.80314 0.0017964426 -0.033216531 -0.041549931 0.08015579 -125.80314 0 1031400 -125.80314 -125.80314 -0.0043352471 0.0049178226 -0.00010771295 -0.017815851 -125.80314 0 1031500 -125.80314 -125.80314 0.0018293535 0.0051078006 -0.0033938779 0.0037741378 -125.80314 0 1031600 -125.80314 -125.80314 0.00010000429 -0.0058926201 -0.0027598371 0.0089524701 -125.80314 0 1031700 -125.80314 -125.80314 1.1662702e-05 1.1186075e-05 1.1197879e-05 1.2604152e-05 -125.80314 0 1031800 -125.80314 -125.80314 1.405564e-09 5.7402486e-09 -7.7146029e-09 6.1910462e-09 -125.80314 0 1031900 -125.80314 -125.80314 1.2277079e-08 4.2427496e-09 2.4187382e-08 8.4011063e-09 -125.80314 0 1031974 -125.80314 -125.80314 -1.1961438e-09 -2.77277e-09 -2.2759683e-09 1.4603069e-09 -125.80314 0 Loop time of 2.56771 on 1 procs for 1088 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 = -125.8009604 -125.803142013 -125.803142013 Force two-norm initial, final = 0.740432 1.08863e-11 Force max component initial, final = 0.620244 6.83478e-12 Final line search alpha, max atom move = 1 6.83478e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9454 | 1.9454 | 1.9454 | 0.0 | 75.77 Neigh | 0.29818 | 0.29818 | 0.29818 | 0.0 | 11.61 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 4.30 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.05 Other | | 0.2121 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031974 -125.76295 -125.76295 83.967027 -68.764212 100.85439 219.8109 -125.76295 0 1032000 -125.76448 -125.76448 1.2100822 19.968776 5.808404 -22.146934 -125.76448 0 1032100 -125.76467 -125.76467 3.076709 2.2554955 3.7661567 3.2084749 -125.76467 0 1032200 -125.76468 -125.76468 -0.30617807 0.91405734 -1.1171959 -0.71539566 -125.76468 0 1032300 -125.76468 -125.76468 -0.31558153 0.16795964 -0.83009529 -0.28460894 -125.76468 0 1032400 -125.76468 -125.76468 0.00086419036 0.039328762 0.014509134 -0.051245325 -125.76468 0 1032500 -125.76468 -125.76468 0.00029812975 -0.0071712857 0.00081655261 0.0072491224 -125.76468 0 1032600 -125.76468 -125.76468 -0.0010037843 -0.00089099976 -0.00059293072 -0.0015274225 -125.76468 0 1032700 -125.76468 -125.76468 0.0003904615 0.00079459832 0.00070325198 -0.0003264658 -125.76468 0 1032800 -125.76468 -125.76468 1.7053138e-08 2.952394e-09 3.0987517e-08 1.7219504e-08 -125.76468 0 1032900 -125.76468 -125.76468 1.223229e-08 2.2451803e-08 8.7990696e-09 5.4459988e-09 -125.76468 0 1032985 -125.76468 -125.76468 2.1160744e-09 1.3297133e-09 5.5069838e-10 4.4678117e-09 -125.76468 0 Loop time of 2.91083 on 1 procs for 1011 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 = -125.762946417 -125.764683419 -125.764683419 Force two-norm initial, final = 0.632308 1.25219e-11 Force max component initial, final = 0.541744 1.10109e-11 Final line search alpha, max atom move = 1 1.10109e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4293 | 2.4293 | 2.4293 | 0.0 | 83.46 Neigh | 0.096413 | 0.096413 | 0.096413 | 0.0 | 3.31 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 3.51 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.04 Other | | 0.2816 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032985 -125.73297 -125.73297 67.058629 -49.16218 74.907295 175.43077 -125.73297 0 1033000 -125.73385 -125.73385 4.1657247 -1.92373 0.61795545 13.802949 -125.73385 0 1033100 -125.73406 -125.73406 -0.29521101 -0.88839408 4.1569105 -4.1541495 -125.73406 0 1033200 -125.73407 -125.73407 0.024625902 -0.038638079 0.004933101 0.10758268 -125.73407 0 1033300 -125.73407 -125.73407 0.036814858 -0.071401352 0.12316542 0.058680511 -125.73407 0 1033400 -125.73407 -125.73407 -0.00032415286 -0.0023094846 0.00026897939 0.0010680466 -125.73407 0 1033500 -125.73407 -125.73407 -6.6924165e-07 1.8071405e-06 5.9707702e-06 -9.7856357e-06 -125.73407 0 1033600 -125.73407 -125.73407 1.4139696e-09 1.9868864e-09 9.1674798e-10 1.3382744e-09 -125.73407 0 1033639 -125.73407 -125.73407 -1.8529169e-09 -1.9867857e-09 -4.0865235e-09 5.1455834e-10 -125.73407 0 Loop time of 1.81403 on 1 procs for 654 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 = -125.732966974 -125.734068435 -125.734068435 Force two-norm initial, final = 0.495712 1.25164e-11 Force max component initial, final = 0.432456 1.00751e-11 Final line search alpha, max atom move = 1 1.00751e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 76.37 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 7.61 Comm | 0.10781 | 0.10781 | 0.10781 | 0.0 | 5.94 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.04 Other | | 0.1818 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 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 : 1033639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033639 -125.71281 -125.71281 45.322139 -30.139507 47.623099 118.48282 -125.71281 0 1033700 -125.71331 -125.71331 -0.50402639 2.1099935 4.4430114 -8.0650841 -125.71331 0 1033800 -125.71332 -125.71332 0.35442108 -1.0878396 0.80375088 1.347352 -125.71332 0 1033900 -125.71332 -125.71332 -0.021724192 -0.016620176 0.099188133 -0.14774053 -125.71332 0 1034000 -125.71332 -125.71332 -0.36593488 -0.047324687 -0.35922417 -0.69125578 -125.71332 0 1034100 -125.71332 -125.71332 -0.019744559 -0.052687402 0.011393114 -0.017939389 -125.71332 0 1034200 -125.71332 -125.71332 -0.0043741425 -0.0026201397 -0.005740554 -0.0047617339 -125.71332 0 1034300 -125.71332 -125.71332 0.0040912148 0.0030113355 0.0059213714 0.0033409374 -125.71332 0 1034400 -125.71332 -125.71332 5.51537e-05 2.8933019e-05 8.3270141e-05 5.325794e-05 -125.71332 0 1034500 -125.71332 -125.71332 1.9330418e-08 -2.6982661e-08 2.6964094e-08 5.800982e-08 -125.71332 0 1034600 -125.71332 -125.71332 -9.2705253e-10 1.9111056e-09 -1.8283268e-09 -2.8639364e-09 -125.71332 0 1034646 -125.71332 -125.71332 -1.8420305e-10 -2.7364427e-09 1.6231085e-09 5.607251e-10 -125.71332 0 Loop time of 2.15763 on 1 procs for 1007 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 = -125.7128138 -125.713321952 -125.713321952 Force two-norm initial, final = 0.330391 8.37239e-12 Force max component initial, final = 0.292123 6.74781e-12 Final line search alpha, max atom move = 1 6.74781e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 77.89 Neigh | 0.15296 | 0.15296 | 0.15296 | 0.0 | 7.09 Comm | 0.085107 | 0.085107 | 0.085107 | 0.0 | 3.94 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.06 Other | | 0.2376 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 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 : 1034646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034646 -125.70332 -125.70332 20.387732 -16.082105 21.645397 55.599903 -125.70332 0 1034700 -125.70344 -125.70344 0.50244489 -0.28125625 0.053485932 1.735105 -125.70344 0 1034800 -125.70344 -125.70344 -0.039527653 -0.019301171 -0.072889639 -0.026392148 -125.70344 0 1034900 -125.70344 -125.70344 0.12187701 0.10352912 0.14437363 0.11772826 -125.70344 0 1035000 -125.70344 -125.70344 0.00042119215 0.00036603965 0.0011309397 -0.00023340294 -125.70344 0 1035100 -125.70344 -125.70344 1.3445461e-05 0.00044233802 0.00029183363 -0.00069383526 -125.70344 0 1035200 -125.70344 -125.70344 -6.6169177e-06 -2.6488243e-06 -1.0669472e-05 -6.532457e-06 -125.70344 0 1035300 -125.70344 -125.70344 1.6684522e-09 -4.6003765e-08 6.903302e-08 -1.8023898e-08 -125.70344 0 1035400 -125.70344 -125.70344 -9.127667e-10 -1.0222406e-09 -2.0557313e-09 3.3967186e-10 -125.70344 0 1035475 -125.70344 -125.70344 -1.1735701e-09 -5.8464933e-10 -1.1205674e-09 -1.8154935e-09 -125.70344 0 Loop time of 2.09367 on 1 procs for 829 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 = -125.7033245 -125.703440222 -125.703440222 Force two-norm initial, final = 0.155691 6.0574e-12 Force max component initial, final = 0.137099 4.47663e-12 Final line search alpha, max atom move = 1 4.47663e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 78.87 Neigh | 0.080122 | 0.080122 | 0.080122 | 0.0 | 3.83 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 5.43 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.04 Other | | 0.2474 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 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 : 1035475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035475 -125.7048 -125.7048 -3.3126754 0.083930383 -2.8779524 -7.1440041 -125.7048 0 1035500 -125.7048 -125.7048 -0.45509633 -0.47150928 -0.35038463 -0.54339507 -125.7048 0 1035600 -125.7048 -125.7048 0.022599162 0.029152883 0.016902876 0.021741727 -125.7048 0 1035700 -125.7048 -125.7048 0.0027229704 0.0092916184 0.019783163 -0.02090587 -125.7048 0 1035800 -125.7048 -125.7048 0.0054568813 0.013802004 0.0056373411 -0.0030687012 -125.7048 0 1035900 -125.7048 -125.7048 0.00071858799 0.00089545458 0.00080318447 0.00045712492 -125.7048 0 1035998 -125.7048 -125.7048 4.7562767e-08 4.6411327e-08 5.5989541e-08 4.0287432e-08 -125.7048 0 Loop time of 0.978513 on 1 procs for 523 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 = -125.704796568 -125.704798197 -125.704798197 Force two-norm initial, final = 0.019329 2.2109e-10 Force max component initial, final = 0.0176167 1.38066e-10 Final line search alpha, max atom move = 1 1.38066e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8398 | 0.8398 | 0.8398 | 0.0 | 85.82 Neigh | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.18 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 2.66 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.1102 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48924 ave 48924 max 48924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48924 Ave neighs/atom = 421.759 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 : 1035998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035998 -125.71712 -125.71712 -25.494593 17.48002 -26.304468 -67.65933 -125.71712 0 1036000 -125.71713 -125.71713 -7.4336221 -11.128766 -9.3016845 -1.8704155 -125.71713 0 1036100 -125.71729 -125.71729 0.027719882 0.93010892 0.14375631 -0.99070558 -125.71729 0 1036200 -125.71729 -125.71729 -0.14752609 -0.1126378 -0.44011846 0.11017799 -125.71729 0 1036300 -125.71729 -125.71729 -0.048390257 -0.13323653 -0.12350005 0.11156581 -125.71729 0 1036400 -125.71729 -125.71729 -0.027237135 -0.015511811 -0.018925185 -0.047274411 -125.71729 0 1036500 -125.71729 -125.71729 -0.00037336043 -0.00019578686 -0.00026383576 -0.00066045866 -125.71729 0 1036600 -125.71729 -125.71729 -2.8212278e-08 7.5260062e-08 -2.6568404e-08 -1.3332849e-07 -125.71729 0 1036700 -125.71729 -125.71729 -3.4021355e-09 -2.1199413e-09 -7.6544062e-09 -4.3205909e-10 -125.71729 0 1036773 -125.71729 -125.71729 -3.285154e-09 -6.0358339e-09 -3.5204515e-09 -2.9917666e-10 -125.71729 0 Loop time of 1.40424 on 1 procs for 775 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 = -125.717116776 -125.717288597 -125.717288597 Force two-norm initial, final = 0.18802 1.86491e-11 Force max component initial, final = 0.166843 1.48826e-11 Final line search alpha, max atom move = 1 1.48826e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 82.09 Neigh | 0.056324 | 0.056324 | 0.056324 | 0.0 | 4.01 Comm | 0.04795 | 0.04795 | 0.04795 | 0.0 | 3.41 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.07 Other | | 0.1459 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 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 : 1036773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036773 -125.73995 -125.73995 -48.586881 32.776611 -50.921895 -127.61536 -125.73995 0 1036800 -125.74048 -125.74048 -0.91713838 1.6075751 -0.66558269 -3.6934076 -125.74048 0 1036900 -125.74054 -125.74054 2.8633486 0.50420805 0.7935293 7.2923085 -125.74054 0 1037000 -125.74055 -125.74055 -0.1965668 -0.22427703 -0.26653354 -0.098889835 -125.74055 0 1037100 -125.74055 -125.74055 -0.0068859367 0.078106772 -0.062469579 -0.036295004 -125.74055 0 1037200 -125.74055 -125.74055 0.13246489 0.18740079 0.23992735 -0.029933469 -125.74055 0 1037300 -125.74055 -125.74055 -0.0033979648 0.047795573 -0.017044219 -0.040945249 -125.74055 0 1037400 -125.74055 -125.74055 -0.013931547 0.00052252987 -0.023982603 -0.018334566 -125.74055 0 1037500 -125.74055 -125.74055 3.2049522e-06 2.9715698e-06 3.5399937e-06 3.1032932e-06 -125.74055 0 1037600 -125.74055 -125.74055 3.6006259e-08 8.7416006e-08 -1.3298744e-08 3.3901515e-08 -125.74055 0 1037700 -125.74055 -125.74055 1.566819e-09 3.8816387e-09 -1.6082923e-10 9.7964749e-10 -125.74055 0 1037742 -125.74055 -125.74055 1.4201837e-09 -9.2446932e-10 3.5896466e-09 1.5953738e-09 -125.74055 0 Loop time of 1.83574 on 1 procs for 969 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 = -125.739946727 -125.740549682 -125.740549682 Force two-norm initial, final = 0.355346 1.10238e-11 Force max component initial, final = 0.314669 8.85025e-12 Final line search alpha, max atom move = 1 8.85025e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 77.86 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 7.30 Comm | 0.084525 | 0.084525 | 0.084525 | 0.0 | 4.60 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.06 Other | | 0.1863 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037742 -125.77224 -125.77224 -64.587727 51.490543 -72.707008 -172.54672 -125.77224 0 1037800 -125.77335 -125.77335 3.107492 -1.9198607 8.1959138 3.0464228 -125.77335 0 1037900 -125.7734 -125.7734 -0.89437182 0.21486585 -2.2676155 -0.63036579 -125.7734 0 1038000 -125.77341 -125.77341 0.11552887 0.31205706 0.15461817 -0.12008861 -125.77341 0 1038100 -125.77341 -125.77341 -0.023678154 -0.0037166854 -0.024987597 -0.042330179 -125.77341 0 1038200 -125.77341 -125.77341 0.00036385505 0.0015993555 0.0011314711 -0.0016392615 -125.77341 0 1038300 -125.77341 -125.77341 -2.4558078e-05 3.3704185e-05 -0.00010335293 -4.0254871e-06 -125.77341 0 1038392 -125.77341 -125.77341 -3.4032821e-07 4.7840007e-08 2.43808e-06 -3.5069046e-06 -125.77341 0 Loop time of 1.69137 on 1 procs for 650 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 = -125.772236144 -125.773405415 -125.773405415 Force two-norm initial, final = 0.488727 1.10361e-08 Force max component initial, final = 0.425403 8.64635e-09 Final line search alpha, max atom move = 1 8.64635e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.345 | 1.345 | 1.345 | 0.0 | 79.52 Neigh | 0.11476 | 0.11476 | 0.11476 | 0.0 | 6.79 Comm | 0.056253 | 0.056253 | 0.056253 | 0.0 | 3.33 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.1745 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 Neighbor list builds = 102 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 : 1038392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038392 -125.81177 -125.81177 -78.814799 66.851374 -94.936793 -208.35898 -125.81177 0 1038400 -125.81291 -125.81291 10.971955 6.3994575 12.911909 13.604497 -125.81291 0 1038500 -125.81349 -125.81349 -5.5867534 -12.375471 -1.9236305 -2.4611591 -125.81349 0 1038600 -125.8135 -125.8135 0.026670557 -0.93236014 0.89567373 0.11669808 -125.8135 0 1038700 -125.8135 -125.8135 -0.024347197 -0.037808308 -0.037023759 0.0017904761 -125.8135 0 1038800 -125.8135 -125.8135 0.0037520906 -1.224233e-05 0.0043537818 0.0069147322 -125.8135 0 1038900 -125.8135 -125.8135 0.00011041508 0.0006308488 0.00013488702 -0.00043449056 -125.8135 0 1038965 -125.8135 -125.8135 -1.5917637e-06 -3.6879673e-06 -1.2493676e-06 1.6204375e-07 -125.8135 0 Loop time of 1.37615 on 1 procs for 573 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 = -125.811765064 -125.81350234 -125.81350234 Force two-norm initial, final = 0.599897 4.30814e-08 Force max component initial, final = 0.513606 9.08792e-09 Final line search alpha, max atom move = 1 9.08792e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 79.79 Neigh | 0.10229 | 0.10229 | 0.10229 | 0.0 | 7.43 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 5.47 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.09967 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48916 ave 48916 max 48916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48916 Ave neighs/atom = 421.69 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 : 1038965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038965 -125.85478 -125.85478 -87.46381 83.77444 -115.79885 -230.36702 -125.85478 0 1039000 -125.85667 -125.85667 -12.498597 -10.524227 -14.526489 -12.445073 -125.85667 0 1039100 -125.85683 -125.85683 0.9634857 1.3668277 0.69152662 0.83210284 -125.85683 0 1039200 -125.85684 -125.85684 0.23042943 0.7412499 0.64342769 -0.6933893 -125.85684 0 1039300 -125.85684 -125.85684 -0.05959019 -0.0055124267 -0.20204971 0.028791569 -125.85684 0 1039400 -125.85684 -125.85684 0.0054514321 -0.0097427602 0.0011593423 0.024937714 -125.85684 0 1039500 -125.85684 -125.85684 -0.0027501109 -0.004414933 0.0024702984 -0.006305698 -125.85684 0 1039600 -125.85684 -125.85684 -0.00048558701 -0.00056276957 -0.00038756191 -0.00050642953 -125.85684 0 1039700 -125.85684 -125.85684 -9.4458408e-06 1.2751427e-05 1.0651386e-05 -5.1740335e-05 -125.85684 0 1039800 -125.85684 -125.85684 1.7934431e-08 1.6824607e-08 1.8880058e-08 1.8098629e-08 -125.85684 0 1039840 -125.85684 -125.85684 1.5760946e-08 5.8571695e-09 2.534666e-08 1.6079009e-08 -125.85684 0 Loop time of 2.16919 on 1 procs for 875 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 = -125.854777239 -125.856835948 -125.856835948 Force two-norm initial, final = 0.680308 7.81704e-11 Force max component initial, final = 0.567737 6.24588e-11 Final line search alpha, max atom move = 1 6.24588e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.712 | 1.712 | 1.712 | 0.0 | 78.92 Neigh | 0.17979 | 0.17979 | 0.17979 | 0.0 | 8.29 Comm | 0.089218 | 0.089218 | 0.089218 | 0.0 | 4.11 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.05 Other | | 0.1869 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039840 -125.89492 -125.89492 -77.76263 103.72748 -133.46646 -203.54891 -125.89492 0 1039900 -125.8966 -125.8966 1.7032779 1.2260684 3.8670341 0.016731211 -125.8966 0 1040000 -125.89665 -125.89665 -0.041886601 -0.017603893 -0.090543812 -0.017512099 -125.89665 0 1040100 -125.89665 -125.89665 -0.21300948 -0.19813296 -0.33708228 -0.10381321 -125.89665 0 1040200 -125.89665 -125.89665 -0.021612637 -0.093470611 -0.043332585 0.071965287 -125.89665 0 1040300 -125.89665 -125.89665 0.00014133457 0.0023834836 -0.00052342841 -0.0014360515 -125.89665 0 1040400 -125.89665 -125.89665 -7.4945392e-06 3.6342757e-07 6.09782e-06 -2.8944865e-05 -125.89665 0 1040500 -125.89665 -125.89665 -5.4371281e-07 -4.4026874e-07 -6.8484726e-07 -5.0602242e-07 -125.89665 0 1040509 -125.89665 -125.89665 3.6699334e-08 -1.4734117e-06 3.3004093e-06 -1.7168997e-06 -125.89665 0 Loop time of 1.55768 on 1 procs for 669 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 = -125.894917135 -125.896649714 -125.896649714 Force two-norm initial, final = 0.662477 1.17306e-08 Force max component initial, final = 0.501529 8.13166e-09 Final line search alpha, max atom move = 1 8.13166e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 73.90 Neigh | 0.17793 | 0.17793 | 0.17793 | 0.0 | 11.42 Comm | 0.060753 | 0.060753 | 0.060753 | 0.0 | 3.90 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.012839 | 0.012839 | 0.012839 | 0.0 | 0.82 Other | | 0.1549 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 1040509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040509 -125.92234 -125.92234 -51.424044 125.96795 -143.98201 -136.25807 -125.92234 0 1040600 -125.92315 -125.92315 2.0206065 0.79230166 4.6689505 0.60056721 -125.92315 0 1040700 -125.92316 -125.92316 -0.1193328 -0.025785285 -0.69761074 0.36539762 -125.92316 0 1040800 -125.92317 -125.92317 0.042140981 -0.35057706 0.48896236 -0.011962354 -125.92317 0 1040900 -125.92317 -125.92317 0.14441764 0.24525072 0.041820623 0.14618158 -125.92317 0 1041000 -125.92317 -125.92317 0.00064029606 -0.0022187614 -6.4385119e-05 0.0042040347 -125.92317 0 1041100 -125.92317 -125.92317 -1.8811583e-07 3.1987383e-05 0.00011477015 -0.00014732188 -125.92317 0 1041200 -125.92317 -125.92317 1.6185364e-06 -2.108383e-05 3.5956412e-05 -1.0016973e-05 -125.92317 0 1041300 -125.92317 -125.92317 1.682152e-08 5.8476085e-09 6.3464033e-08 -1.8847081e-08 -125.92317 0 1041357 -125.92317 -125.92317 -3.6763854e-09 -1.678864e-09 -6.8107338e-09 -2.5395583e-09 -125.92317 0 Loop time of 2.03185 on 1 procs for 848 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 = -125.922335005 -125.923166054 -125.923166054 Force two-norm initial, final = 0.584015 1.89631e-11 Force max component initial, final = 0.35469 1.67794e-11 Final line search alpha, max atom move = 1 1.67794e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 78.29 Neigh | 0.13257 | 0.13257 | 0.13257 | 0.0 | 6.52 Comm | 0.093872 | 0.093872 | 0.093872 | 0.0 | 4.62 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.05 Other | | 0.2135 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041357 -125.92495 -125.92495 -3.5271226 143.43464 -144.58102 -9.4349885 -125.92495 0 1041400 -125.92505 -125.92505 0.10488161 0.12156359 0.08084187 0.11223937 -125.92505 0 1041500 -125.92505 -125.92505 0.039383002 -0.013661579 0.13652798 -0.0047173969 -125.92505 0 1041600 -125.92505 -125.92505 0.029220553 0.011502951 0.03490466 0.041254049 -125.92505 0 1041700 -125.92505 -125.92505 0.012050753 0.0017530805 0.035026279 -0.00062710044 -125.92505 0 1041800 -125.92505 -125.92505 -0.0041654518 -0.012415662 0.0083629538 -0.0084436471 -125.92505 0 1041900 -125.92505 -125.92505 1.9305822e-07 7.8834006e-07 -3.5603146e-06 3.3511492e-06 -125.92505 0 1041960 -125.92505 -125.92505 5.8659094e-07 1.0134751e-05 -1.2642828e-06 -7.1106955e-06 -125.92505 0 Loop time of 1.44874 on 1 procs for 603 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.924949238 -125.925049989 -125.925049989 Force two-norm initial, final = 0.502205 3.12478e-08 Force max component initial, final = 0.35612 2.4956e-08 Final line search alpha, max atom move = 1 2.4956e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 83.56 Neigh | 0.0048723 | 0.0048723 | 0.0048723 | 0.0 | 0.34 Comm | 0.031042 | 0.031042 | 0.031042 | 0.0 | 2.14 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.2014 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 1041960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041960 -125.89254 -125.89254 64.36846 152.08853 -132.13105 173.1479 -125.89254 0 1042000 -125.89367 -125.89367 1.5685107 1.5199743 1.8490421 1.3365156 -125.89367 0 1042100 -125.89374 -125.89374 0.0032329684 0.025058356 -0.073433254 0.058073803 -125.89374 0 1042200 -125.89374 -125.89374 0.026441626 -0.019145709 0.029607743 0.068862845 -125.89374 0 1042300 -125.89374 -125.89374 0.0047111735 0.036394387 -0.093929282 0.071668415 -125.89374 0 1042400 -125.89374 -125.89374 -0.042768984 0.072235696 0.058000248 -0.2585429 -125.89374 0 1042500 -125.89374 -125.89374 -0.026093354 -0.013679614 -0.027124694 -0.037475754 -125.89374 0 1042600 -125.89374 -125.89374 -0.0075906918 -0.0072050801 -0.0019613074 -0.013605688 -125.89374 0 1042700 -125.89374 -125.89374 -0.00083278876 -0.0022568125 -0.00036201518 0.00012046141 -125.89374 0 1042800 -125.89374 -125.89374 7.3720702e-06 7.1747771e-06 6.7330248e-06 8.2084088e-06 -125.89374 0 1042900 -125.89374 -125.89374 -1.9476562e-08 5.3785941e-07 -4.0954074e-07 -1.8674835e-07 -125.89374 0 1042987 -125.89374 -125.89374 -1.6593029e-08 -6.7515673e-09 -2.2506023e-08 -2.0521496e-08 -125.89374 0 Loop time of 2.44067 on 1 procs for 1027 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 = -125.892539701 -125.893743403 -125.893743403 Force two-norm initial, final = 0.66213 7.69284e-11 Force max component initial, final = 0.426479 5.54577e-11 Final line search alpha, max atom move = 1 5.54577e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9874 | 1.9874 | 1.9874 | 0.0 | 81.43 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 5.58 Comm | 0.098572 | 0.098572 | 0.098572 | 0.0 | 4.04 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.05 Other | | 0.2171 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 1042987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042987 -125.82341 -125.82341 139.97696 147.16534 -107.44404 380.20958 -125.82341 0 1043000 -125.82753 -125.82753 5.8523766 27.650869 3.5936987 -13.687438 -125.82753 0 1043100 -125.8285 -125.8285 -3.9895832 -15.653666 3.2929455 0.39197114 -125.8285 0 1043200 -125.82854 -125.82854 -0.79715826 -0.0073850778 -0.55707059 -1.8270191 -125.82854 0 1043300 -125.82854 -125.82854 -0.11031208 -0.17070631 -0.10562736 -0.054602566 -125.82854 0 1043400 -125.82854 -125.82854 -0.00039467642 -0.0020956811 0.0031385391 -0.0022268873 -125.82854 0 1043500 -125.82854 -125.82854 0.001077814 -0.00011037484 0.0016518879 0.0016919291 -125.82854 0 1043600 -125.82854 -125.82854 -5.6724279e-06 -1.4786591e-05 -4.59557e-06 2.3648774e-06 -125.82854 0 1043700 -125.82854 -125.82854 -4.5830963e-09 -2.9706656e-09 -8.4878046e-09 -2.2908187e-09 -125.82854 0 1043726 -125.82854 -125.82854 -1.8268473e-09 -2.0423729e-09 -1.4009383e-09 -2.0372306e-09 -125.82854 0 Loop time of 2.33645 on 1 procs for 739 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 = -125.823409493 -125.828536421 -125.828536421 Force two-norm initial, final = 1.062 1.04996e-11 Force max component initial, final = 0.936632 5.03242e-12 Final line search alpha, max atom move = 1 5.03242e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8121 | 1.8121 | 1.8121 | 0.0 | 77.56 Neigh | 0.22556 | 0.22556 | 0.22556 | 0.0 | 9.65 Comm | 0.097239 | 0.097239 | 0.097239 | 0.0 | 4.16 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.04 Other | | 0.2005 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48887 ave 48887 max 48887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48887 Ave neighs/atom = 421.44 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043726 -125.72699 -125.72699 201.61838 122.47122 -79.178868 561.56279 -125.72699 0 1043800 -125.73722 -125.73722 -7.3446819 -10.452323 17.053479 -28.635202 -125.73722 0 1043900 -125.73743 -125.73743 -0.11201295 0.0062301805 -0.36210139 0.019832369 -125.73743 0 1044000 -125.73744 -125.73744 -0.16593052 -0.35832981 -0.19466007 0.055198309 -125.73744 0 1044100 -125.73744 -125.73744 -0.00073305195 0.003786901 -0.012915805 0.0069297477 -125.73744 0 1044200 -125.73744 -125.73744 0.0023483335 0.0036527 0.0014930309 0.0018992697 -125.73744 0 1044300 -125.73744 -125.73744 4.9115826e-05 -0.00057016036 0.00048336392 0.00023414392 -125.73744 0 1044400 -125.73744 -125.73744 2.9582214e-07 -6.8323618e-07 -2.0431945e-07 1.775022e-06 -125.73744 0 1044500 -125.73744 -125.73744 6.772583e-09 8.5055371e-09 1.8499585e-08 -6.6873735e-09 -125.73744 0 1044600 -125.73744 -125.73744 -8.1443019e-09 -2.1672128e-09 -3.6308477e-09 -1.8634845e-08 -125.73744 0 1044675 -125.73744 -125.73744 2.4053663e-10 8.2595932e-10 2.363339e-09 -2.4676884e-09 -125.73744 0 Loop time of 2.48953 on 1 procs for 949 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 = -125.726988117 -125.737436948 -125.737436948 Force two-norm initial, final = 1.46593 8.81313e-12 Force max component initial, final = 1.38384 6.08025e-12 Final line search alpha, max atom move = 1 6.08025e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8284 | 1.8284 | 1.8284 | 0.0 | 73.44 Neigh | 0.30152 | 0.30152 | 0.30152 | 0.0 | 12.11 Comm | 0.073652 | 0.073652 | 0.073652 | 0.0 | 2.96 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.04 Other | | 0.2847 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48895 ave 48895 max 48895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48895 Ave neighs/atom = 421.509 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044675 -125.6182 -125.6182 238.58069 88.962372 -52.393301 679.173 -125.6182 0 1044700 -125.63109 -125.63109 -2.348055 24.8692 -3.9980319 -27.915333 -125.63109 0 1044800 -125.63246 -125.63246 2.2560899 21.203208 -6.6121262 -7.8228121 -125.63246 0 1044900 -125.6326 -125.6326 0.42001045 -1.1252484 2.5171671 -0.13188736 -125.6326 0 1045000 -125.6326 -125.6326 -0.065288866 0.004291508 0.0025483691 -0.20270647 -125.6326 0 1045100 -125.6326 -125.6326 0.12039045 0.13954006 0.17016208 0.051469203 -125.6326 0 1045200 -125.6326 -125.6326 0.025263496 0.066834186 0.028621762 -0.019665459 -125.6326 0 1045300 -125.6326 -125.6326 0.013773101 0.02052284 0.04611283 -0.025316366 -125.6326 0 1045400 -125.6326 -125.6326 0.00085414327 0.0084948024 -0.0029535038 -0.0029788688 -125.6326 0 1045500 -125.6326 -125.6326 -8.1822258e-05 -0.0021219808 -0.0067025232 0.0085790372 -125.6326 0 1045600 -125.6326 -125.6326 -2.7443328e-05 -0.00013654886 0.00014970583 -9.5486951e-05 -125.6326 0 1045661 -125.6326 -125.6326 -1.331077e-07 -2.4923556e-07 9.6538224e-08 -2.4662575e-07 -125.6326 0 Loop time of 1.89801 on 1 procs for 986 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 = -125.618198194 -125.632599384 -125.632599384 Force two-norm initial, final = 1.73708 1.02024e-09 Force max component initial, final = 1.67447 6.14889e-10 Final line search alpha, max atom move = 1 6.14889e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5002 | 1.5002 | 1.5002 | 0.0 | 79.04 Neigh | 0.19373 | 0.19373 | 0.19373 | 0.0 | 10.21 Comm | 0.060476 | 0.060476 | 0.060476 | 0.0 | 3.19 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.06 Other | | 0.1423 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48793 ave 48793 max 48793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48793 Ave neighs/atom = 420.629 Neighbor list builds = 171 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045661 -125.50915 -125.50915 252.08694 57.557798 -31.321049 730.02406 -125.50915 0 1045700 -125.52405 -125.52405 -40.170229 91.470381 -93.678242 -118.30283 -125.52405 0 1045800 -125.52508 -125.52508 0.58654617 -3.0083464 -2.8792721 7.647257 -125.52508 0 1045900 -125.52509 -125.52509 0.053242798 -0.19123763 -0.042636156 0.39360218 -125.52509 0 1046000 -125.52509 -125.52509 0.41841526 0.67941642 0.23929108 0.33653829 -125.52509 0 1046100 -125.52509 -125.52509 -0.018710337 0.0051386889 -0.014182557 -0.047087142 -125.52509 0 1046200 -125.52509 -125.52509 -0.034527857 -0.011115843 -0.046601325 -0.045866404 -125.52509 0 1046300 -125.52509 -125.52509 -0.00015213014 -4.3167382e-05 -8.1666803e-05 -0.00033155625 -125.52509 0 1046400 -125.52509 -125.52509 -5.0657e-08 7.2259713e-08 4.8564502e-08 -2.7279522e-07 -125.52509 0 1046500 -125.52509 -125.52509 -2.7061847e-09 -5.1463609e-09 -6.0837542e-10 -2.3638177e-09 -125.52509 0 1046503 -125.52509 -125.52509 -1.9186836e-09 -3.2946477e-09 -9.4347131e-10 -1.5179319e-09 -125.52509 0 Loop time of 2.26501 on 1 procs for 842 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 = -125.509150173 -125.525094181 -125.525094181 Force two-norm initial, final = 1.85312 1.02362e-11 Force max component initial, final = 1.80088 8.13363e-12 Final line search alpha, max atom move = 1 8.13363e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6794 | 1.6794 | 1.6794 | 0.0 | 74.15 Neigh | 0.32405 | 0.32405 | 0.32405 | 0.0 | 14.31 Comm | 0.099486 | 0.099486 | 0.099486 | 0.0 | 4.39 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.04 Other | | 0.1609 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046503 -125.40733 -125.40733 239.14747 20.390955 -17.914739 714.9662 -125.40733 0 1046600 -125.42229 -125.42229 -28.110188 -50.589331 -45.624186 11.882953 -125.42229 0 1046700 -125.4224 -125.4224 -0.013141674 -0.156673 0.67943977 -0.56219179 -125.4224 0 1046800 -125.4224 -125.4224 3.4163545 0.93798828 4.6328753 4.6781999 -125.4224 0 1046900 -125.4224 -125.4224 -0.43704025 -0.15292111 -1.0153984 -0.14280122 -125.4224 0 1047000 -125.4224 -125.4224 -0.073199603 -0.032829315 -0.056444647 -0.13032485 -125.4224 0 1047100 -125.4224 -125.4224 -0.048167019 -0.05560693 -0.030325415 -0.058568712 -125.4224 0 1047200 -125.4224 -125.4224 -0.033392801 -0.068514472 0.024167714 -0.055831646 -125.4224 0 1047300 -125.4224 -125.4224 0.0028565396 0.0030339965 0.006647531 -0.0011119089 -125.4224 0 1047400 -125.4224 -125.4224 1.6950909e-05 4.0153822e-05 -0.00019146117 0.00020216007 -125.4224 0 1047500 -125.4224 -125.4224 1.7153451e-07 6.9324006e-07 3.5289067e-07 -5.3152719e-07 -125.4224 0 1047587 -125.4224 -125.4224 -6.6322598e-07 -3.8932978e-07 -3.5038016e-07 -1.249968e-06 -125.4224 0 Loop time of 1.95027 on 1 procs for 1084 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 = -125.407333141 -125.422399743 -125.422399743 Force two-norm initial, final = 1.80939 3.36259e-09 Force max component initial, final = 1.76487 3.08529e-09 Final line search alpha, max atom move = 1 3.08529e-09 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 80.28 Neigh | 0.12562 | 0.12562 | 0.12562 | 0.0 | 6.44 Comm | 0.067179 | 0.067179 | 0.067179 | 0.0 | 3.44 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.07 Other | | 0.1902 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047587 -125.31562 -125.31562 220.48908 0.22416903 -9.1271797 670.37025 -125.31562 0 1047600 -125.32622 -125.32622 2.1544074 12.625458 20.401074 -26.56331 -125.32622 0 1047700 -125.32852 -125.32852 -0.36100449 3.3071105 -3.9287742 -0.4613497 -125.32852 0 1047800 -125.32869 -125.32869 0.5235447 0.74307423 0.35195496 0.47560492 -125.32869 0 1047900 -125.32869 -125.32869 1.1542123 0.81501753 0.5746854 2.0729339 -125.32869 0 1048000 -125.32869 -125.32869 -0.026482032 -0.078368665 0.0056808693 -0.0067583011 -125.32869 0 1048100 -125.32869 -125.32869 0.0015830636 -0.004842478 0.01715122 -0.0075595508 -125.32869 0 1048200 -125.32869 -125.32869 -0.0015696205 -0.010741049 0.0058194785 0.00021270942 -125.32869 0 1048300 -125.32869 -125.32869 0.00022501836 -0.00015788556 0.00091405567 -8.1115019e-05 -125.32869 0 1048319 -125.32869 -125.32869 -0.00025045808 -0.00057457558 0.00024211231 -0.00041891097 -125.32869 0 Loop time of 1.52652 on 1 procs for 732 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 = -125.315615889 -125.32869429 -125.32869429 Force two-norm initial, final = 1.69517 3.09586e-06 Force max component initial, final = 1.65583 1.42024e-06 Final line search alpha, max atom move = 1 1.42024e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 68.05 Neigh | 0.21217 | 0.21217 | 0.21217 | 0.0 | 13.90 Comm | 0.058289 | 0.058289 | 0.058289 | 0.0 | 3.82 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.2161 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048319 -125.23528 -125.23528 197.54489 -10.975247 -3.5439735 607.1539 -125.23528 0 1048400 -125.24565 -125.24565 6.7835259 6.0377726 -2.1360927 16.448898 -125.24565 0 1048500 -125.24595 -125.24595 -0.87288881 -2.0771514 -0.41790336 -0.12361168 -125.24595 0 1048600 -125.24596 -125.24596 0.7596033 0.87954313 -2.0627653 3.462032 -125.24596 0 1048700 -125.24596 -125.24596 -0.02531957 0.2936447 -0.10807561 -0.26152779 -125.24596 0 1048800 -125.24596 -125.24596 -0.0001018588 -0.00011701973 0.0015438727 -0.0017324294 -125.24596 0 1048900 -125.24596 -125.24596 -4.0396237e-07 3.9431122e-07 3.8648326e-06 -5.471031e-06 -125.24596 0 1049000 -125.24596 -125.24596 -4.3518718e-08 1.7155496e-07 1.9076872e-07 -4.9287983e-07 -125.24596 0 1049068 -125.24596 -125.24596 4.6355777e-08 -3.5150386e-07 -6.2284259e-07 1.1134138e-06 -125.24596 0 Loop time of 1.55885 on 1 procs for 749 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 = -125.23528289 -125.245958778 -125.245958778 Force two-norm initial, final = 1.53505 3.27562e-09 Force max component initial, final = 1.50061 2.7518e-09 Final line search alpha, max atom move = 1 2.7518e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 74.19 Neigh | 0.19286 | 0.19286 | 0.19286 | 0.0 | 12.37 Comm | 0.082695 | 0.082695 | 0.082695 | 0.0 | 5.30 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.1258 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 Neighbor list builds = 152 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 : 1049068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049068 -125.24598 -125.24598 -0.048650401 -0.011527147 0.017719188 -0.15214324 -125.24598 0 1049100 -125.24598 -125.24598 -0.0014798462 -0.015551632 0.003515815 0.0075962789 -125.24598 0 1049200 -125.24598 -125.24598 -1.8844386e-05 -0.00012469679 5.7172663e-05 1.0990968e-05 -125.24598 0 1049300 -125.24598 -125.24598 -2.2976211e-07 -1.6292849e-06 -9.7283987e-07 1.9128385e-06 -125.24598 0 1049400 -125.24598 -125.24598 -1.6033816e-07 -2.8963226e-07 -6.1849167e-08 -1.2953304e-07 -125.24598 0 1049500 -125.24598 -125.24598 -3.5972093e-09 -5.942558e-09 -3.2178439e-09 -1.631226e-09 -125.24598 0 1049579 -125.24598 -125.24598 3.6940558e-10 -5.6300158e-11 9.3871874e-10 2.2579815e-10 -125.24598 0 Loop time of 0.89305 on 1 procs for 511 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 = -125.245981666 -125.245981667 -125.245981667 Force two-norm initial, final = 0.000388139 5.1733e-12 Force max component initial, final = 0.000376245 2.32142e-12 Final line search alpha, max atom move = 1 2.32142e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77701 | 0.77701 | 0.77701 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027995 | 0.027995 | 0.027995 | 0.0 | 3.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.07 Other | | 0.08733 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 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 : 1049579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049579 -125.1665 -125.1665 170.97181 -18.921967 -1.0003056 532.8377 -125.1665 0 1049600 -125.17377 -125.17377 -28.36371 -4.2742265 -2.0801059 -78.736797 -125.17377 0 1049700 -125.17468 -125.17468 7.6830762 3.23796 13.307977 6.5032913 -125.17468 0 1049800 -125.17472 -125.17472 1.3646607 2.0068043 0.88518215 1.2019957 -125.17472 0 1049900 -125.17472 -125.17472 -0.1594578 -0.36980954 -0.11033585 0.0017719836 -125.17472 0 1050000 -125.17472 -125.17472 0.00020573839 0.00043628702 -0.00023528041 0.00041620856 -125.17472 0 1050100 -125.17472 -125.17472 4.9940445e-05 -2.7093168e-05 9.7371881e-05 7.9542623e-05 -125.17472 0 1050200 -125.17472 -125.17472 3.9371725e-07 3.4427908e-07 4.9610034e-07 3.4077233e-07 -125.17472 0 1050300 -125.17472 -125.17472 3.8990153e-09 3.4253955e-08 -2.0739371e-08 -1.8175376e-09 -125.17472 0 1050400 -125.17472 -125.17472 1.7046346e-09 6.7985632e-09 -3.3774975e-09 1.6928381e-09 -125.17472 0 1050500 -125.17472 -125.17472 1.563201e-10 -1.5419498e-10 7.0376389e-10 -8.0608628e-11 -125.17472 0 1050556 -125.17472 -125.17472 5.8144227e-10 1.7143294e-09 -4.7979029e-10 5.0978771e-10 -125.17472 0 Loop time of 1.90153 on 1 procs for 977 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 = -125.16650409 -125.174717063 -125.174717063 Force two-norm initial, final = 1.34753 5.0608e-12 Force max component initial, final = 1.31769 4.24193e-12 Final line search alpha, max atom move = 1 4.24193e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 77.79 Neigh | 0.17034 | 0.17034 | 0.17034 | 0.0 | 8.96 Comm | 0.061292 | 0.061292 | 0.061292 | 0.0 | 3.22 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.06 Other | | 0.1893 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050556 -125.10863 -125.10863 143.38098 -24.354154 1.6542789 452.84282 -125.10863 0 1050600 -125.11427 -125.11427 11.025301 25.763407 11.271708 -3.9592117 -125.11427 0 1050700 -125.11462 -125.11462 -1.1507818 -1.2775113 -1.2081485 -0.96668555 -125.11462 0 1050800 -125.11464 -125.11464 -0.29523199 0.33356468 1.128737 -2.3479976 -125.11464 0 1050900 -125.11464 -125.11464 0.18492541 0.31457553 0.089872838 0.15032788 -125.11464 0 1051000 -125.11464 -125.11464 -0.0020348767 -0.0026123868 -0.0020282215 -0.0014640219 -125.11464 0 1051100 -125.11464 -125.11464 -3.9297216e-06 4.9386751e-05 -1.2293304e-05 -4.8882612e-05 -125.11464 0 1051200 -125.11464 -125.11464 -2.4330948e-06 -4.3294218e-06 -9.2677333e-07 -2.0430893e-06 -125.11464 0 1051265 -125.11464 -125.11464 1.2087505e-08 8.6039978e-09 1.5016036e-08 1.2642483e-08 -125.11464 0 Loop time of 2.20947 on 1 procs for 709 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 = -125.108631767 -125.114638176 -125.114638176 Force two-norm initial, final = 1.14624 8.5365e-11 Force max component initial, final = 1.12044 3.71681e-11 Final line search alpha, max atom move = 1 3.71681e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.559 | 1.559 | 1.559 | 0.0 | 70.56 Neigh | 0.37875 | 0.37875 | 0.37875 | 0.0 | 17.14 Comm | 0.069147 | 0.069147 | 0.069147 | 0.0 | 3.13 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.2014 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051265 -125.06103 -125.06103 117.29638 -24.466039 1.2376968 375.11747 -125.06103 0 1051300 -125.06481 -125.06481 4.5860667 -6.4341388 -7.1195484 27.311887 -125.06481 0 1051400 -125.06516 -125.06516 -16.299139 -23.71922 7.1216834 -32.299879 -125.06516 0 1051500 -125.06519 -125.06519 -0.38210538 -0.51861963 -0.10827507 -0.51942145 -125.06519 0 1051600 -125.0652 -125.0652 -0.018267536 -0.032186301 0.055982457 -0.078598763 -125.0652 0 1051700 -125.0652 -125.0652 -0.18932153 -0.031267058 -0.40905683 -0.1276407 -125.0652 0 1051800 -125.0652 -125.0652 0.20319438 0.2445015 0.30096183 0.064119817 -125.0652 0 1051900 -125.0652 -125.0652 -0.029267839 -0.036973473 0.023639641 -0.074469687 -125.0652 0 1052000 -125.0652 -125.0652 0.00023334063 0.0024660202 0.0046015634 -0.0063675617 -125.0652 0 1052100 -125.0652 -125.0652 -0.0022586423 -0.0018721092 -0.003845899 -0.0010579186 -125.0652 0 1052200 -125.0652 -125.0652 -5.1737961e-06 -4.3435094e-05 8.2900868e-05 -5.4987163e-05 -125.0652 0 1052300 -125.0652 -125.0652 -1.0489718e-05 -1.8760297e-05 4.1002458e-06 -1.6809103e-05 -125.0652 0 1052400 -125.0652 -125.0652 4.301894e-09 6.4020688e-09 2.3930782e-09 4.110535e-09 -125.0652 0 1052403 -125.0652 -125.0652 -1.0536183e-08 -1.4623854e-08 -8.8706551e-09 -8.1140398e-09 -125.0652 0 Loop time of 2.80575 on 1 procs for 1138 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 = -125.061029227 -125.065195334 -125.065195334 Force two-norm initial, final = 0.950107 4.83785e-11 Force max component initial, final = 0.928548 3.62143e-11 Final line search alpha, max atom move = 1 3.62143e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 76.10 Neigh | 0.32623 | 0.32623 | 0.32623 | 0.0 | 11.63 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 3.69 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.05 Other | | 0.2392 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052403 -125.02318 -125.02318 90.865724 -25.973127 0.21894908 298.35135 -125.02318 0 1052500 -125.02583 -125.02583 0.24548599 0.47891952 0.31961775 -0.062079309 -125.02583 0 1052600 -125.02586 -125.02586 0.23428092 -0.67627297 1.6032413 -0.22412562 -125.02586 0 1052700 -125.02586 -125.02586 0.22997756 0.23044044 -0.012575743 0.47206799 -125.02586 0 1052800 -125.02586 -125.02586 -0.079794869 -0.06227224 -0.10312239 -0.073989975 -125.02586 0 1052900 -125.02586 -125.02586 -0.0032378841 0.0073840222 -0.018474487 0.0013768125 -125.02586 0 1053000 -125.02586 -125.02586 0.0038014309 0.0090482622 -0.0097051617 0.012061192 -125.02586 0 1053100 -125.02586 -125.02586 -0.014632246 -0.011974736 -0.02048083 -0.011441173 -125.02586 0 1053200 -125.02586 -125.02586 -0.0029660253 -0.026344358 0.0026610377 0.014785245 -125.02586 0 1053300 -125.02586 -125.02586 -0.0011525958 0.00087088098 -0.0011223628 -0.0032063056 -125.02586 0 1053400 -125.02586 -125.02586 -0.00014030534 -0.00010911061 -0.0001031 -0.00020870543 -125.02586 0 1053500 -125.02586 -125.02586 9.2850022e-05 0.00010014572 8.5787037e-05 9.2617305e-05 -125.02586 0 1053600 -125.02586 -125.02586 1.0382168e-08 -1.0648575e-09 -2.9198234e-09 3.5131184e-08 -125.02586 0 1053607 -125.02586 -125.02586 2.7107761e-09 1.7507629e-09 -7.7039953e-10 7.151965e-09 -125.02586 0 Loop time of 2.6717 on 1 procs for 1204 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 = -125.023182404 -125.025861539 -125.025861539 Force two-norm initial, final = 0.756958 1.9102e-11 Force max component initial, final = 0.738806 1.77104e-11 Final line search alpha, max atom move = 1 1.77104e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1987 | 2.1987 | 2.1987 | 0.0 | 82.29 Neigh | 0.11194 | 0.11194 | 0.11194 | 0.0 | 4.19 Comm | 0.082412 | 0.082412 | 0.082412 | 0.0 | 3.08 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.05 Other | | 0.2771 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 77 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 : 1053607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053607 -124.99448 -124.99448 69.989292 -18.050498 1.0408542 226.97752 -124.99448 0 1053700 -124.99602 -124.99602 0.17857826 -1.2854707 -0.11309014 1.9342956 -124.99602 0 1053800 -124.99605 -124.99605 -1.1345389 -0.98481418 -1.2588243 -1.1599783 -124.99605 0 1053900 -124.99605 -124.99605 -0.37234595 -0.15687747 -0.64022835 -0.31993204 -124.99605 0 1054000 -124.99605 -124.99605 -0.0069509694 0.013933093 -0.02528562 -0.0095003805 -124.99605 0 1054100 -124.99605 -124.99605 -0.0004859443 -0.00048891629 -0.00039125453 -0.0005776621 -124.99605 0 1054200 -124.99605 -124.99605 -2.3963449e-05 -2.4109831e-05 -2.0570871e-05 -2.7209645e-05 -124.99605 0 1054300 -124.99605 -124.99605 -2.386443e-07 -2.3720364e-07 -2.8709759e-07 -1.9163165e-07 -124.99605 0 1054400 -124.99605 -124.99605 -2.0856731e-08 2.1003766e-09 -5.1609515e-08 -1.3061054e-08 -124.99605 0 1054500 -124.99605 -124.99605 9.02292e-10 -4.0139983e-10 1.8601305e-09 1.2481453e-09 -124.99605 0 1054579 -124.99605 -124.99605 -9.4639543e-10 -1.7349568e-10 -9.9215312e-10 -1.6735375e-09 -124.99605 0 Loop time of 1.9816 on 1 procs for 972 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 = -124.994481509 -124.996048549 -124.996048549 Force two-norm initial, final = 0.575473 5.06808e-12 Force max component initial, final = 0.562235 4.14546e-12 Final line search alpha, max atom move = 1 4.14546e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 72.70 Neigh | 0.21923 | 0.21923 | 0.21923 | 0.0 | 11.06 Comm | 0.072823 | 0.072823 | 0.072823 | 0.0 | 3.67 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.05 Other | | 0.2477 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054579 -124.97455 -124.97455 46.626408 -14.950308 1.2060399 153.62349 -124.97455 0 1054600 -124.9752 -124.9752 -3.1333872 4.722435 -4.0087846 -10.113812 -124.9752 0 1054700 -124.9753 -124.9753 1.5964414 1.1940435 2.6255492 0.96973149 -124.9753 0 1054800 -124.9753 -124.9753 0.10147694 0.13591044 0.1141065 0.054413868 -124.9753 0 1054900 -124.9753 -124.9753 -0.37416576 -0.31712936 -0.60106496 -0.20430297 -124.9753 0 1055000 -124.9753 -124.9753 0.0081772594 0.0089557858 0.0026004089 0.012975584 -124.9753 0 1055100 -124.9753 -124.9753 -0.039755001 -0.076740825 -0.011341249 -0.031182929 -124.9753 0 1055200 -124.9753 -124.9753 -0.011649873 -0.0082089513 -0.015924952 -0.010815715 -124.9753 0 1055300 -124.9753 -124.9753 -0.0027895576 0.00035005858 -0.0054216798 -0.0032970516 -124.9753 0 1055400 -124.9753 -124.9753 1.9892591e-07 -7.6749205e-05 6.8226783e-05 9.1191999e-06 -124.9753 0 1055459 -124.9753 -124.9753 4.2103956e-09 8.8627549e-08 -6.2469871e-08 -1.3526491e-08 -124.9753 0 Loop time of 1.68464 on 1 procs for 880 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 = -124.974547946 -124.975302921 -124.975302921 Force two-norm initial, final = 0.390414 1.22389e-09 Force max component initial, final = 0.380625 2.84911e-10 Final line search alpha, max atom move = 1 2.84911e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4162 | 1.4162 | 1.4162 | 0.0 | 84.07 Neigh | 0.070227 | 0.070227 | 0.070227 | 0.0 | 4.17 Comm | 0.048598 | 0.048598 | 0.048598 | 0.0 | 2.88 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.07 Other | | 0.1483 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1055459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055459 -124.96315 -124.96315 26.297417 -9.5698739 0.36515039 88.096975 -124.96315 0 1055500 -124.96338 -124.96338 -6.8002142 -13.674726 -7.2696892 0.54377293 -124.96338 0 1055600 -124.9634 -124.9634 -0.27308497 -1.4002028 1.4984987 -0.91755089 -124.9634 0 1055700 -124.9634 -124.9634 -0.12941868 -0.26280041 -0.12992342 0.0044677814 -124.9634 0 1055800 -124.9634 -124.9634 -0.0022511591 -0.0022937128 -0.013704722 0.0092449578 -124.9634 0 1055900 -124.9634 -124.9634 0.00080508944 0.00046300229 0.00029331561 0.0016589504 -124.9634 0 1056000 -124.9634 -124.9634 4.5382047e-06 8.5380667e-05 -0.00010032791 2.8561852e-05 -124.9634 0 1056024 -124.9634 -124.9634 -2.2923822e-05 7.8126929e-06 1.9291983e-05 -9.5876142e-05 -124.9634 0 Loop time of 1.27112 on 1 procs for 565 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 = -124.963146637 -124.96339704 -124.96339704 Force two-norm initial, final = 0.224113 2.44551e-07 Force max component initial, final = 0.21831 2.37588e-07 Final line search alpha, max atom move = 1 2.37588e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 84.03 Neigh | 0.056846 | 0.056846 | 0.056846 | 0.0 | 4.47 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 2.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.1135 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1056024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056024 -124.96 -124.96 9.3492945 1.3198187 0.38539307 26.342672 -124.96 0 1056100 -124.96002 -124.96002 -0.19942765 -0.18350351 -0.036720321 -0.37805911 -124.96002 0 1056200 -124.96002 -124.96002 -0.022528166 0.062070063 -0.11793588 -0.011718686 -124.96002 0 1056266 -124.96002 -124.96002 -3.553433e-05 -8.8197252e-05 -1.7492046e-05 -9.1369317e-07 -124.96002 0 Loop time of 0.440133 on 1 procs for 242 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 = -124.959995757 -124.960017069 -124.960017069 Force two-norm initial, final = 0.0665933 1.14364e-06 Force max component initial, final = 0.065285 2.62226e-07 Final line search alpha, max atom move = 1 2.62226e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35557 | 0.35557 | 0.35557 | 0.0 | 80.79 Neigh | 0.017265 | 0.017265 | 0.017265 | 0.0 | 3.92 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 3.82 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.06 Other | | 0.05018 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 1056266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056266 -124.96508 -124.96508 -14.013089 1.5449392 -4.0679076 -39.516299 -124.96508 0 1056300 -124.96513 -124.96513 -2.3683034 -2.0592554 -3.0811454 -1.9645093 -124.96513 0 1056400 -124.96513 -124.96513 -0.14575966 -0.032418368 -0.16132305 -0.24353758 -124.96513 0 1056500 -124.96513 -124.96513 0.030597268 -0.032409322 0.070983031 0.053218097 -124.96513 0 1056600 -124.96513 -124.96513 0.0040082199 0.0086896134 -0.0069791406 0.010314187 -124.96513 0 1056700 -124.96513 -124.96513 -8.6994575e-05 -0.00070670695 0.00057511089 -0.00012938767 -124.96513 0 1056800 -124.96513 -124.96513 -1.0862241e-07 -2.3589571e-06 1.6471816e-06 3.8590827e-07 -124.96513 0 1056900 -124.96513 -124.96513 -5.4629239e-09 -5.121614e-09 -3.9867308e-09 -7.280427e-09 -124.96513 0 1057000 -124.96513 -124.96513 -8.4372838e-09 -1.8131781e-08 -3.4379613e-10 -6.836274e-09 -124.96513 0 1057077 -124.96513 -124.96513 1.6189019e-10 7.2311942e-11 7.9843988e-11 3.3351463e-10 -124.96513 0 Loop time of 1.89154 on 1 procs for 811 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 = -124.96508293 -124.965131832 -124.965131832 Force two-norm initial, final = 0.100349 1.36801e-12 Force max component initial, final = 0.0979364 8.2657e-13 Final line search alpha, max atom move = 1 8.2657e-13 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 82.30 Neigh | 0.084742 | 0.084742 | 0.084742 | 0.0 | 4.48 Comm | 0.084668 | 0.084668 | 0.084668 | 0.0 | 4.48 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.1643 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1057077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057077 -124.97847 -124.97847 -30.002084 9.6156389 -1.6813348 -97.940557 -124.97847 0 1057100 -124.97876 -124.97876 1.4410816 1.6128452 1.2592015 1.4511981 -124.97876 0 1057200 -124.9788 -124.9788 -0.16501212 3.180211 -2.8421029 -0.83314453 -124.9788 0 1057300 -124.9788 -124.9788 -0.044899299 -0.056458812 -0.057204866 -0.02103422 -124.9788 0 1057400 -124.9788 -124.9788 -0.057043765 -0.041904172 -0.050291366 -0.078935757 -124.9788 0 1057500 -124.9788 -124.9788 0.031810595 -0.031944469 0.022614575 0.10476168 -124.9788 0 1057600 -124.9788 -124.9788 2.9297739e-05 -0.00018388073 0.00023287278 3.8901173e-05 -124.9788 0 1057700 -124.9788 -124.9788 7.316139e-06 7.3515583e-05 -7.0708468e-05 1.9141301e-05 -124.9788 0 1057800 -124.9788 -124.9788 4.4194971e-07 4.9612218e-07 3.1244806e-07 5.172789e-07 -124.9788 0 1057900 -124.9788 -124.9788 2.2555451e-08 7.0659095e-08 2.0573657e-08 -2.3566398e-08 -124.9788 0 1058000 -124.9788 -124.9788 3.0808254e-10 1.7333787e-09 -9.5058633e-10 1.4145529e-10 -124.9788 0 1058076 -124.9788 -124.9788 -4.4615625e-10 -1.6565689e-09 1.0645279e-09 -7.4642771e-10 -124.9788 0 Loop time of 2.25429 on 1 procs for 999 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 = -124.978474089 -124.978798324 -124.978798324 Force two-norm initial, final = 0.248874 5.72441e-12 Force max component initial, final = 0.242722 4.10491e-12 Final line search alpha, max atom move = 1 4.10491e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7734 | 1.7734 | 1.7734 | 0.0 | 78.67 Neigh | 0.18038 | 0.18038 | 0.18038 | 0.0 | 8.00 Comm | 0.086184 | 0.086184 | 0.086184 | 0.0 | 3.82 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.05 Other | | 0.213 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1058076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058076 -125.00051 -125.00051 -49.195192 12.060082 -1.5937282 -158.05193 -125.00051 0 1058100 -125.00125 -125.00125 4.5373684 5.405262 7.2799294 0.92691372 -125.00125 0 1058200 -125.00136 -125.00136 -1.5583548 0.16132846 -1.7467437 -3.0896491 -125.00136 0 1058300 -125.00137 -125.00137 0.056822476 -0.35558399 0.46820545 0.057845969 -125.00137 0 1058400 -125.00137 -125.00137 0.039348899 0.093518119 0.0091299345 0.015398643 -125.00137 0 1058500 -125.00137 -125.00137 0.0020850856 -0.0069642025 -0.0020846441 0.015304103 -125.00137 0 1058600 -125.00137 -125.00137 -0.00017183925 -1.5286998e-05 -0.0001330639 -0.00036716685 -125.00137 0 1058700 -125.00137 -125.00137 2.6394507e-06 1.0563274e-05 2.8950311e-06 -5.5399528e-06 -125.00137 0 1058800 -125.00137 -125.00137 4.8532621e-09 2.4362307e-08 2.0767903e-08 -3.0570423e-08 -125.00137 0 1058900 -125.00137 -125.00137 8.5208213e-10 1.7139018e-09 -1.8479194e-09 2.6902641e-09 -125.00137 0 1058931 -125.00137 -125.00137 -1.8584464e-09 -3.5451063e-09 8.428123e-10 -2.8730451e-09 -125.00137 0 Loop time of 1.38162 on 1 procs for 855 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 = -125.000510304 -125.001367654 -125.001367654 Force two-norm initial, final = 0.400813 1.17074e-11 Force max component initial, final = 0.39165 8.78299e-12 Final line search alpha, max atom move = 1 8.78299e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 78.70 Neigh | 0.10768 | 0.10768 | 0.10768 | 0.0 | 7.79 Comm | 0.048517 | 0.048517 | 0.048517 | 0.0 | 3.51 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.137 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 114 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 : 1058931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058931 -125.03143 -125.03143 -67.467293 17.095123 -0.41778598 -219.07922 -125.03143 0 1059000 -125.03302 -125.03302 14.614692 27.125702 -8.3810454 25.09942 -125.03302 0 1059100 -125.03308 -125.03308 -0.26817171 -0.13413606 -0.37239861 -0.29798045 -125.03308 0 1059200 -125.03308 -125.03308 -0.17810327 -0.30272506 -0.32360817 0.092023434 -125.03308 0 1059300 -125.03308 -125.03308 0.016846776 -0.093959999 0.142362 0.0021383314 -125.03308 0 1059400 -125.03308 -125.03308 0.033880469 -0.0020553865 0.070785888 0.032910907 -125.03308 0 1059500 -125.03308 -125.03308 0.00086266917 0.00049963686 0.0021866028 -9.8232125e-05 -125.03308 0 1059600 -125.03308 -125.03308 0.0039615099 0.0058433301 0.0014886997 0.0045524999 -125.03308 0 1059700 -125.03308 -125.03308 1.9301262e-08 -3.3174167e-07 -2.1091238e-06 2.4987693e-06 -125.03308 0 1059737 -125.03308 -125.03308 -7.0085394e-09 -5.8711887e-07 4.7268368e-07 9.3409575e-08 -125.03308 0 Loop time of 1.56009 on 1 procs for 806 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 = -125.031426544 -125.033083821 -125.033083821 Force two-norm initial, final = 0.555393 2.18485e-09 Force max component initial, final = 0.542774 1.4542e-09 Final line search alpha, max atom move = 1 1.4542e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 76.41 Neigh | 0.10078 | 0.10078 | 0.10078 | 0.0 | 6.46 Comm | 0.045861 | 0.045861 | 0.045861 | 0.0 | 2.94 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.2203 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1059737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059737 -125.07167 -125.07167 -86.272417 19.640565 -0.53079186 -277.92703 -125.07167 0 1059800 -125.07424 -125.07424 1.0484241 -21.699617 12.892816 11.952073 -125.07424 0 1059900 -125.07438 -125.07438 -3.3366739 0.093241432 -9.8444683 -0.25879469 -125.07438 0 1060000 -125.0744 -125.0744 -0.56506877 -2.4388888 1.1311548 -0.38747231 -125.0744 0 1060100 -125.0744 -125.0744 0.072870455 0.11495829 0.13210905 -0.02845597 -125.0744 0 1060200 -125.0744 -125.0744 0.29633648 0.49642934 0.31772459 0.074855499 -125.0744 0 1060300 -125.0744 -125.0744 0.023322923 0.011776471 -0.043542427 0.10173472 -125.0744 0 1060400 -125.0744 -125.0744 0.016395671 -0.072549788 -0.012679078 0.13441588 -125.0744 0 1060500 -125.0744 -125.0744 -0.2189454 -0.25460026 -0.14501717 -0.25721877 -125.0744 0 1060600 -125.0744 -125.0744 0.012353113 0.010303128 0.016110353 0.010645858 -125.0744 0 1060700 -125.0744 -125.0744 3.4790648e-06 -2.4874126e-06 1.5493057e-06 1.1375301e-05 -125.0744 0 1060782 -125.0744 -125.0744 3.6415127e-06 -2.3863559e-05 -1.0474656e-05 4.5262753e-05 -125.0744 0 Loop time of 2.3418 on 1 procs for 1045 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 = -125.07167427 -125.074399253 -125.074399253 Force two-norm initial, final = 0.704205 1.29772e-07 Force max component initial, final = 0.688397 1.12111e-07 Final line search alpha, max atom move = 1 1.12111e-07 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 76.13 Neigh | 0.24602 | 0.24602 | 0.24602 | 0.0 | 10.51 Comm | 0.080425 | 0.080425 | 0.080425 | 0.0 | 3.43 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.05 Other | | 0.2311 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 218 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060782 -125.12184 -125.12184 -104.06837 22.511443 0.26220355 -334.97875 -125.12184 0 1060800 -125.12521 -125.12521 -6.6134386 -4.1381133 -8.6938557 -7.0083469 -125.12521 0 1060900 -125.12588 -125.12588 -3.6047505 -2.8336462 -6.1209606 -1.8596447 -125.12588 0 1061000 -125.1259 -125.1259 -0.38059541 -1.078146 -0.081127511 0.017487233 -125.1259 0 1061100 -125.1259 -125.1259 0.44324687 0.051201538 0.46694345 0.81159562 -125.1259 0 1061200 -125.1259 -125.1259 0.049273115 0.045405608 0.029262993 0.073150746 -125.1259 0 1061300 -125.1259 -125.1259 0.01285698 0.020415695 -0.010698894 0.028854138 -125.1259 0 1061400 -125.1259 -125.1259 0.0027171297 0.01085939 -0.016047883 0.013339882 -125.1259 0 1061500 -125.1259 -125.1259 0.00055881871 4.7480308e-06 0.00027232556 0.0013993825 -125.1259 0 1061600 -125.1259 -125.1259 0.00018897166 3.3846626e-05 0.00032396725 0.00020910111 -125.1259 0 1061700 -125.1259 -125.1259 -5.3672562e-06 -4.4839873e-06 -5.3763313e-06 -6.2414501e-06 -125.1259 0 1061800 -125.1259 -125.1259 1.6000527e-09 1.0016349e-08 -4.5388105e-09 -6.7738004e-10 -125.1259 0 1061846 -125.1259 -125.1259 9.2105033e-09 1.0336468e-08 7.5469965e-09 9.7480453e-09 -125.1259 0 Loop time of 2.47563 on 1 procs for 1064 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 = -125.121838021 -125.125900404 -125.125900404 Force two-norm initial, final = 0.848644 4.08777e-11 Force max component initial, final = 0.829439 2.5583e-11 Final line search alpha, max atom move = 1 2.5583e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9416 | 1.9416 | 1.9416 | 0.0 | 78.43 Neigh | 0.18484 | 0.18484 | 0.18484 | 0.0 | 7.47 Comm | 0.083338 | 0.083338 | 0.083338 | 0.0 | 3.37 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.06 Other | | 0.2642 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 114 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 : 1061846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061846 -125.18251 -125.18251 -124.47511 20.060628 -1.0223905 -392.46356 -125.18251 0 1061900 -125.18794 -125.18794 13.427574 25.589612 27.982191 -13.289081 -125.18794 0 1062000 -125.1882 -125.1882 -6.6258706 -11.507229 -12.708895 4.3385128 -125.1882 0 1062100 -125.1882 -125.1882 -0.53987641 -1.1578187 0.0018318731 -0.46364238 -125.1882 0 1062200 -125.1882 -125.1882 -0.00057385457 -0.00083112205 -0.00012133348 -0.00076910819 -125.1882 0 1062300 -125.1882 -125.1882 -1.5114956e-06 2.3161986e-06 -1.6565684e-06 -5.1941172e-06 -125.1882 0 1062400 -125.1882 -125.1882 -1.0043245e-06 -7.1454712e-06 -7.1464865e-07 4.8471463e-06 -125.1882 0 1062500 -125.1882 -125.1882 5.0401046e-08 7.6190306e-08 6.2127906e-08 1.2884926e-08 -125.1882 0 1062600 -125.1882 -125.1882 -1.6441615e-09 4.2033813e-09 -6.1428309e-10 -8.5215825e-09 -125.1882 0 1062700 -125.1882 -125.1882 5.1197109e-10 8.2986584e-10 6.1131458e-10 9.4732855e-11 -125.1882 0 1062716 -125.1882 -125.1882 1.2908348e-09 3.2996407e-09 2.0032838e-09 -1.4304203e-09 -125.1882 0 Loop time of 2.3014 on 1 procs for 870 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 = -125.182506977 -125.188199995 -125.188199995 Force two-norm initial, final = 0.993318 1.05643e-11 Force max component initial, final = 0.971396 8.16281e-12 Final line search alpha, max atom move = 1 8.16281e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7696 | 1.7696 | 1.7696 | 0.0 | 76.89 Neigh | 0.2012 | 0.2012 | 0.2012 | 0.0 | 8.74 Comm | 0.076113 | 0.076113 | 0.076113 | 0.0 | 3.31 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.05 Other | | 0.2532 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062716 -125.25415 -125.25415 -143.89069 14.916884 0.69973987 -447.28869 -125.25415 0 1062800 -125.26153 -125.26153 -3.7127502 -4.277901 -7.8482388 0.98788935 -125.26153 0 1062900 -125.26171 -125.26171 0.035915373 0.15488267 0.06602135 -0.1131579 -125.26171 0 1063000 -125.26172 -125.26172 -0.47649415 -0.22781194 -0.5819805 -0.61969 -125.26172 0 1063100 -125.26172 -125.26172 0.042432349 0.0648344 0.055254871 0.0072077759 -125.26172 0 1063200 -125.26172 -125.26172 0.014233877 0.13735346 0.07132082 -0.16597265 -125.26172 0 1063300 -125.26172 -125.26172 -0.099054011 -0.057671713 -0.20425014 -0.035240176 -125.26172 0 1063400 -125.26172 -125.26172 0.016928198 0.0075385696 0.041097089 0.0021489353 -125.26172 0 1063500 -125.26172 -125.26172 -0.0065811198 -0.0097490619 -0.0049179571 -0.0050763404 -125.26172 0 1063600 -125.26172 -125.26172 0.00073543841 0.0007304077 0.00079238467 0.00068352285 -125.26172 0 1063700 -125.26172 -125.26172 -1.0081172e-05 -2.7036906e-05 -2.0211933e-06 -1.1854172e-06 -125.26172 0 1063740 -125.26172 -125.26172 8.0383047e-05 5.5237032e-05 0.00013082326 5.5088853e-05 -125.26172 0 Loop time of 1.77862 on 1 procs for 1024 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 = -125.254154046 -125.261718185 -125.261718185 Force two-norm initial, final = 1.13124 3.98451e-07 Force max component initial, final = 1.10658 3.23504e-07 Final line search alpha, max atom move = 1 3.23504e-07 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3558 | 1.3558 | 1.3558 | 0.0 | 76.23 Neigh | 0.16024 | 0.16024 | 0.16024 | 0.0 | 9.01 Comm | 0.069896 | 0.069896 | 0.069896 | 0.0 | 3.93 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.07 Other | | 0.1912 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48591 ave 48591 max 48591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48591 Ave neighs/atom = 418.888 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063740 -125.337 -125.337 -163.78951 6.5973655 3.2294138 -501.1953 -125.337 0 1063800 -125.34627 -125.34627 -1.9174186 1.32901 -7.9962601 0.91499434 -125.34627 0 1063900 -125.34661 -125.34661 -0.13736303 1.1793906 -0.66335503 -0.92812461 -125.34661 0 1064000 -125.34661 -125.34661 -0.79012871 -1.8957744 -0.61437933 0.13976766 -125.34661 0 1064100 -125.34662 -125.34662 0.047550674 -0.13813855 0.4625948 -0.18180423 -125.34662 0 1064196 -125.34662 -125.34662 0.00021755563 0.0022758593 -0.0014628078 -0.00016038462 -125.34662 0 Loop time of 1.00216 on 1 procs for 456 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 = -125.336999854 -125.346615656 -125.346615656 Force two-norm initial, final = 1.26665 2.45772e-05 Force max component initial, final = 1.2393 5.6237e-06 Final line search alpha, max atom move = 1 5.6237e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6195 | 0.6195 | 0.6195 | 0.0 | 61.82 Neigh | 0.25009 | 0.25009 | 0.25009 | 0.0 | 24.96 Comm | 0.051243 | 0.051243 | 0.051243 | 0.0 | 5.11 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.08066 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 152 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 : 1064196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064196 -125.43061 -125.43061 -180.06314 -7.0810386 6.1494993 -539.25789 -125.43061 0 1064200 -125.43577 -125.43577 32.857563 317.63908 367.48025 -586.54664 -125.43577 0 1064300 -125.44209 -125.44209 3.9616058 6.9910026 1.8495898 3.0442249 -125.44209 0 1064400 -125.44213 -125.44213 0.19553448 0.16350865 0.14976571 0.27332908 -125.44213 0 1064500 -125.44213 -125.44213 -0.096154129 -0.11973445 -0.12691924 -0.041808698 -125.44213 0 1064600 -125.44213 -125.44213 -0.0011885433 -0.00040603385 -0.0016519463 -0.0015076497 -125.44213 0 1064700 -125.44213 -125.44213 -0.00028431929 0.0020052297 -0.0037781401 0.00091995257 -125.44213 0 1064800 -125.44213 -125.44213 -0.00020180547 -9.8473246e-05 -0.00030595407 -0.0002009891 -125.44213 0 1064897 -125.44213 -125.44213 7.0073113e-07 7.3867957e-06 -2.9947051e-06 -2.2898972e-06 -125.44213 0 Loop time of 1.69559 on 1 procs for 701 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 = -125.430605477 -125.442130995 -125.442130995 Force two-norm initial, final = 1.36337 2.96109e-08 Force max component initial, final = 1.33264 1.82413e-08 Final line search alpha, max atom move = 1 1.82413e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 73.59 Neigh | 0.23107 | 0.23107 | 0.23107 | 0.0 | 13.63 Comm | 0.044614 | 0.044614 | 0.044614 | 0.0 | 2.63 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.1711 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064897 -125.53301 -125.53301 -190.31739 -22.134256 14.991698 -563.80962 -125.53301 0 1064900 -125.53397 -125.53397 68.328838 -88.283998 -139.12589 432.39641 -125.53397 0 1065000 -125.54572 -125.54572 -7.3863201 3.5212023 -19.697802 -5.9823609 -125.54572 0 1065100 -125.54594 -125.54594 0.61206296 0.96613962 0.68157363 0.18847563 -125.54594 0 1065200 -125.54594 -125.54594 -0.037861303 -0.18343339 -0.11750852 0.187358 -125.54594 0 1065300 -125.54594 -125.54594 0.032547546 0.0086790986 -0.033057227 0.12202077 -125.54594 0 1065400 -125.54594 -125.54594 0.0089450764 -0.015192988 -0.066678271 0.10870649 -125.54594 0 1065500 -125.54594 -125.54594 0.005372473 -0.0055852769 -0.025666699 0.047369395 -125.54594 0 1065600 -125.54594 -125.54594 0.042389948 0.032155934 0.007983137 0.087030773 -125.54594 0 1065700 -125.54594 -125.54594 -0.0036543242 -0.023511252 -0.011825646 0.024373925 -125.54594 0 1065800 -125.54594 -125.54594 -0.00024610077 -0.0020289369 -0.0019785356 0.0032691702 -125.54594 0 1065900 -125.54594 -125.54594 -0.00011588233 -0.00020962884 6.9408844e-05 -0.00020742698 -125.54594 0 1065999 -125.54594 -125.54594 -0.00032271935 -0.00033334792 -0.00031747773 -0.00031733239 -125.54594 0 Loop time of 2.1268 on 1 procs for 1102 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.533005685 -125.545940753 -125.545940753 Force two-norm initial, final = 1.42705 1.38137e-06 Force max component initial, final = 1.39244 8.22646e-07 Final line search alpha, max atom move = 1 8.22646e-07 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.66 | 1.66 | 1.66 | 0.0 | 78.05 Neigh | 0.18059 | 0.18059 | 0.18059 | 0.0 | 8.49 Comm | 0.071821 | 0.071821 | 0.071821 | 0.0 | 3.38 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.06 Other | | 0.2129 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 175 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065999 -125.63991 -125.63991 -194.14685 -45.300591 26.855863 -563.99582 -125.63991 0 1066000 -125.64041 -125.64041 79.72062 111.76706 136.03726 -8.6424629 -125.64041 0 1066100 -125.65311 -125.65311 -10.02655 6.0017193 -24.722135 -11.359234 -125.65311 0 1066200 -125.65318 -125.65318 1.0092408 1.019383 1.2965136 0.71182578 -125.65318 0 1066300 -125.65319 -125.65319 0.21755267 0.13101828 0.17647544 0.34516427 -125.65319 0 1066400 -125.65319 -125.65319 0.11009932 0.059349541 0.098148773 0.17279963 -125.65319 0 1066500 -125.65319 -125.65319 -0.10800893 -0.084116864 -0.007142905 -0.23276702 -125.65319 0 1066600 -125.65319 -125.65319 -0.093778954 -0.026856572 -0.060365243 -0.19411505 -125.65319 0 1066700 -125.65319 -125.65319 -0.06376365 -0.056200917 -0.021503303 -0.11358673 -125.65319 0 1066800 -125.65319 -125.65319 -0.0077181275 -0.006150193 -0.014442531 -0.0025616588 -125.65319 0 1066900 -125.65319 -125.65319 -4.3320638e-06 2.5745856e-05 2.6897566e-06 -4.1431804e-05 -125.65319 0 1067000 -125.65319 -125.65319 8.8947313e-06 4.7956515e-06 1.0751553e-05 1.1136989e-05 -125.65319 0 1067100 -125.65319 -125.65319 1.4791704e-07 1.2267582e-06 -2.3778927e-07 -5.4521785e-07 -125.65319 0 1067121 -125.65319 -125.65319 1.5608044e-09 -1.3517114e-07 1.1664903e-07 2.3204518e-08 -125.65319 0 Loop time of 2.36276 on 1 procs for 1122 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 = -125.639911949 -125.653194289 -125.653194289 Force two-norm initial, final = 1.4322 5.04292e-10 Force max component initial, final = 1.39201 3.33369e-10 Final line search alpha, max atom move = 1 3.33369e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7796 | 1.7796 | 1.7796 | 0.0 | 75.32 Neigh | 0.2439 | 0.2439 | 0.2439 | 0.0 | 10.32 Comm | 0.0875 | 0.0875 | 0.0875 | 0.0 | 3.70 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.06 Other | | 0.2501 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067121 -125.74395 -125.74395 -185.10185 -73.448792 44.803756 -526.66051 -125.74395 0 1067200 -125.75528 -125.75528 -8.8918924 -9.5662362 -41.775552 24.666111 -125.75528 0 1067300 -125.75565 -125.75565 -5.5379143 -6.1805357 -9.2997032 -1.1335039 -125.75565 0 1067400 -125.75567 -125.75567 0.34323626 1.9518593 -0.58872532 -0.33342518 -125.75567 0 1067500 -125.75567 -125.75567 0.031552595 0.10223247 -0.47460963 0.46703495 -125.75567 0 1067600 -125.75567 -125.75567 -0.15553035 -0.13978462 -0.16505913 -0.1617473 -125.75567 0 1067700 -125.75567 -125.75567 -0.010490535 -0.090845354 -0.048914205 0.10828795 -125.75567 0 1067800 -125.75567 -125.75567 -0.0080464868 -0.00011407878 -0.074997089 0.050971707 -125.75567 0 1067900 -125.75567 -125.75567 0.0080214721 0.0047059446 0.0073699206 0.011988551 -125.75567 0 1068000 -125.75567 -125.75567 0.00087769995 0.00064175539 0.00077146534 0.0012198791 -125.75567 0 1068100 -125.75567 -125.75567 2.1029594e-06 7.1708997e-07 -2.7131541e-06 8.3049425e-06 -125.75567 0 1068200 -125.75567 -125.75567 2.8335149e-07 3.3203159e-07 2.5455887e-07 2.6346401e-07 -125.75567 0 1068300 -125.75567 -125.75567 1.5260437e-08 1.9364489e-08 1.4689991e-08 1.172683e-08 -125.75567 0 1068400 -125.75567 -125.75567 8.0679369e-09 8.9605119e-09 1.0364788e-08 4.8785105e-09 -125.75567 0 1068474 -125.75567 -125.75567 3.4106628e-10 -4.0658475e-09 -1.4713926e-09 6.560439e-09 -125.75567 0 Loop time of 3.03634 on 1 procs for 1353 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 = -125.743947491 -125.755669153 -125.755669153 Force two-norm initial, final = 1.34901 2.2216e-11 Force max component initial, final = 1.29904 1.61837e-11 Final line search alpha, max atom move = 1 1.61837e-11 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4082 | 2.4082 | 2.4082 | 0.0 | 79.31 Neigh | 0.2577 | 0.2577 | 0.2577 | 0.0 | 8.49 Comm | 0.083892 | 0.083892 | 0.083892 | 0.0 | 2.76 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0019503 | 0.0019503 | 0.0019503 | 0.0 | 0.06 Other | | 0.2842 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068474 -125.83371 -125.83371 -160.32321 -104.80378 68.215871 -444.38172 -125.83371 0 1068500 -125.84091 -125.84091 -6.6058221 -24.000668 11.441586 -7.258385 -125.84091 0 1068600 -125.84184 -125.84184 2.5240123 -12.523454 23.284865 -3.1893746 -125.84184 0 1068700 -125.84193 -125.84193 0.11145408 0.23377322 0.50506668 -0.40447766 -125.84193 0 1068800 -125.84193 -125.84193 -0.48121179 -0.56604283 -0.39728465 -0.48030788 -125.84193 0 1068900 -125.84194 -125.84194 -0.072375884 -0.08905821 -0.066620022 -0.061449421 -125.84194 0 1069000 -125.84194 -125.84194 -0.0024946431 0.0028551383 0.002305588 -0.012644656 -125.84194 0 1069100 -125.84194 -125.84194 -0.00074519592 -0.00030441933 -0.0009965895 -0.00093457893 -125.84194 0 1069200 -125.84194 -125.84194 -4.2490848e-06 5.4110795e-06 8.2235129e-07 -1.8980685e-05 -125.84194 0 1069300 -125.84194 -125.84194 6.6553893e-10 3.4377126e-10 2.1398186e-09 -4.8697307e-10 -125.84194 0 1069400 -125.84194 -125.84194 7.5334892e-11 -4.3098923e-11 -1.1000286e-10 3.7910646e-10 -125.84194 0 1069415 -125.84194 -125.84194 -5.9721542e-10 -7.419364e-10 -6.5576175e-10 -3.9394812e-10 -125.84194 0 Loop time of 1.67808 on 1 procs for 941 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 = -125.833710411 -125.841935517 -125.841935517 Force two-norm initial, final = 1.16527 2.81939e-12 Force max component initial, final = 1.09548 1.82818e-12 Final line search alpha, max atom move = 1 1.82818e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3129 | 1.3129 | 1.3129 | 0.0 | 78.24 Neigh | 0.11993 | 0.11993 | 0.11993 | 0.0 | 7.15 Comm | 0.067505 | 0.067505 | 0.067505 | 0.0 | 4.02 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1764 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069415 -125.89655 -125.89655 -114.12363 -138.44366 98.752855 -302.68009 -125.89655 0 1069500 -125.90031 -125.90031 -2.8680229 -4.1066341 -4.2983647 -0.19906975 -125.90031 0 1069600 -125.90035 -125.90035 0.26570454 -0.84239362 -0.82337441 2.4628817 -125.90035 0 1069700 -125.90035 -125.90035 0.19985218 -0.023581484 0.46447883 0.15865921 -125.90035 0 1069800 -125.90035 -125.90035 -0.023295344 -0.08266643 0.085806907 -0.07302651 -125.90035 0 1069900 -125.90035 -125.90035 -0.013843799 -0.066651061 0.021413743 0.0037059204 -125.90035 0 1069998 -125.90035 -125.90035 -7.9997242e-05 -0.00022606144 -0.00035881636 0.00034488608 -125.90035 0 Loop time of 1.00708 on 1 procs for 583 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 = -125.896551439 -125.900347074 -125.900347074 Force two-norm initial, final = 0.872769 1.68388e-06 Force max component initial, final = 0.745818 8.83675e-07 Final line search alpha, max atom move = 1 8.83675e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71303 | 0.71303 | 0.71303 | 0.0 | 70.80 Neigh | 0.17124 | 0.17124 | 0.17124 | 0.0 | 17.00 Comm | 0.036426 | 0.036426 | 0.036426 | 0.0 | 3.62 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.08566 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069998 -125.92363 -125.92363 -46.304539 -143.32683 128.84407 -124.43087 -125.92363 0 1070000 -125.92375 -125.92375 -11.551679 -13.552527 -18.580579 -2.5219306 -125.92375 0 1070100 -125.92434 -125.92434 0.54033807 2.195363 -4.5039733 3.9296245 -125.92434 0 1070200 -125.92434 -125.92434 -0.36343097 -0.18720484 -0.81196017 -0.091127897 -125.92434 0 1070300 -125.92434 -125.92434 0.035170603 0.035751967 0.29520271 -0.22544287 -125.92434 0 1070400 -125.92434 -125.92434 -0.043030504 -0.033993256 -0.072675323 -0.022422933 -125.92434 0 1070500 -125.92434 -125.92434 -0.02471104 -0.025500157 -0.029386624 -0.019246339 -125.92434 0 1070600 -125.92434 -125.92434 -0.016537598 -0.023914319 -0.014028728 -0.011669746 -125.92434 0 1070700 -125.92434 -125.92434 -0.024885542 -0.02603741 -0.023678387 -0.024940829 -125.92434 0 1070800 -125.92434 -125.92434 -8.9381422e-06 0.00027307763 -0.00018478237 -0.00011510969 -125.92434 0 1070900 -125.92434 -125.92434 -0.00014527607 -0.00022036854 -6.0267774e-05 -0.00015519188 -125.92434 0 1070973 -125.92434 -125.92434 6.548861e-09 -1.2730291e-07 3.3730164e-08 1.1321933e-07 -125.92434 0 Loop time of 1.56112 on 1 procs for 975 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 = -125.923630807 -125.924341393 -125.924341393 Force two-norm initial, final = 0.569746 6.7964e-10 Force max component initial, final = 0.353058 3.13624e-10 Final line search alpha, max atom move = 1 3.13624e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2581 | 1.2581 | 1.2581 | 0.0 | 80.59 Neigh | 0.054697 | 0.054697 | 0.054697 | 0.0 | 3.50 Comm | 0.060398 | 0.060398 | 0.060398 | 0.0 | 3.87 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.07 Other | | 0.1866 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 1070973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070973 -125.9163 -125.9163 16.022492 -142.72687 148.27158 42.522763 -125.9163 0 1071000 -125.91646 -125.91646 -0.91726776 0.46502468 -0.61144352 -2.6053844 -125.91646 0 1071100 -125.91647 -125.91647 -0.77260566 -0.64960286 -0.39236736 -1.2758468 -125.91647 0 1071200 -125.91647 -125.91647 0.018564452 0.070860985 -0.42886418 0.41369656 -125.91647 0 1071300 -125.91647 -125.91647 0.2637746 0.14045348 0.46264698 0.18822333 -125.91647 0 1071400 -125.91647 -125.91647 0.04791443 0.0241962 0.070000404 0.049546687 -125.91647 0 1071500 -125.91647 -125.91647 2.2358286e-05 -0.00078447693 0.00066667342 0.00018487836 -125.91647 0 1071600 -125.91647 -125.91647 -1.3510674e-07 -1.6658428e-07 -1.3615473e-07 -1.0258121e-07 -125.91647 0 1071700 -125.91647 -125.91647 -1.5727701e-08 -2.4723969e-08 -1.4866101e-08 -7.5930344e-09 -125.91647 0 1071715 -125.91647 -125.91647 1.6766407e-08 3.6232546e-08 7.1235347e-09 6.9431393e-09 -125.91647 0 Loop time of 1.32271 on 1 procs for 742 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 = -125.916302066 -125.916468738 -125.916468738 Force two-norm initial, final = 0.518208 9.27514e-11 Force max component initial, final = 0.365197 8.927e-11 Final line search alpha, max atom move = 1 8.927e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 83.49 Neigh | 0.045225 | 0.045225 | 0.045225 | 0.0 | 3.42 Comm | 0.039983 | 0.039983 | 0.039983 | 0.0 | 3.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.06 Other | | 0.1322 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 1071715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071715 -125.88521 -125.88521 62.920343 -129.10212 152.85578 165.00737 -125.88521 0 1071800 -125.8863 -125.8863 -2.9791877 -3.6208239 -2.3728361 -2.9439032 -125.8863 0 1071900 -125.88631 -125.88631 0.064236651 0.18174249 0.12806522 -0.11709775 -125.88631 0 1072000 -125.88631 -125.88631 0.066357421 -0.020655536 0.12245801 0.097269787 -125.88631 0 1072100 -125.88631 -125.88631 0.11745501 0.060949704 0.12162166 0.16979366 -125.88631 0 1072200 -125.88631 -125.88631 -0.00072742433 -0.00030455154 -0.00097847376 -0.00089924771 -125.88631 0 1072300 -125.88631 -125.88631 0.00041623708 0.0004836386 0.00053027273 0.0002347999 -125.88631 0 1072400 -125.88631 -125.88631 -4.6035728e-06 6.1011992e-06 -2.4200014e-05 4.2880967e-06 -125.88631 0 1072500 -125.88631 -125.88631 -3.2473551e-08 -3.5108076e-08 -3.1380265e-08 -3.0932312e-08 -125.88631 0 1072509 -125.88631 -125.88631 -1.2765089e-07 -1.2672646e-07 -1.1611066e-07 -1.4011554e-07 -125.88631 0 Loop time of 1.26774 on 1 procs for 794 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 = -125.885214928 -125.88631236 -125.88631236 Force two-norm initial, final = 0.64606 5.50121e-10 Force max component initial, final = 0.406433 3.45105e-10 Final line search alpha, max atom move = 1 3.45105e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 80.58 Neigh | 0.062049 | 0.062049 | 0.062049 | 0.0 | 4.89 Comm | 0.069925 | 0.069925 | 0.069925 | 0.0 | 5.52 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1133 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 1072509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072509 -125.84326 -125.84326 90.557469 -105.24218 144.2969 232.61768 -125.84326 0 1072600 -125.84523 -125.84523 -7.8426937 6.9669865 -9.3616227 -21.133445 -125.84523 0 1072700 -125.84525 -125.84525 0.15742765 0.31144649 0.3674589 -0.20662245 -125.84525 0 1072800 -125.84525 -125.84525 0.40932244 0.45793262 0.51552623 0.25450847 -125.84525 0 1072900 -125.84525 -125.84525 -0.0023682947 -0.013993813 -0.0064440033 0.013332932 -125.84525 0 1073000 -125.84525 -125.84525 0.0018424532 0.0019361145 -0.0012070559 0.004798301 -125.84525 0 1073100 -125.84525 -125.84525 -0.00011324229 0.00095136919 -0.00068787938 -0.00060321669 -125.84525 0 1073200 -125.84525 -125.84525 -3.3729663e-07 -5.2746236e-06 4.4256323e-06 -1.6289854e-07 -125.84525 0 1073294 -125.84525 -125.84525 2.2856624e-08 9.0808126e-08 -1.3514765e-07 1.129094e-07 -125.84525 0 Loop time of 1.49226 on 1 procs for 785 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 = -125.843260656 -125.84525134 -125.84525134 Force two-norm initial, final = 0.734726 4.91132e-10 Force max component initial, final = 0.57305 3.32956e-10 Final line search alpha, max atom move = 1 3.32956e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 81.12 Neigh | 0.094955 | 0.094955 | 0.094955 | 0.0 | 6.36 Comm | 0.048004 | 0.048004 | 0.048004 | 0.0 | 3.22 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1376 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 1073294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073294 -125.80036 -125.80036 97.699335 -85.855806 127.28655 251.66726 -125.80036 0 1073300 -125.80179 -125.80179 -19.867514 -153.54915 74.506933 19.439677 -125.80179 0 1073400 -125.80253 -125.80253 2.8861247 6.9914989 0.23198076 1.4348944 -125.80253 0 1073500 -125.80254 -125.80254 -0.12622339 -0.23618484 -0.29874028 0.15625496 -125.80254 0 1073600 -125.80254 -125.80254 0.0724125 0.22299293 -0.15168544 0.14593001 -125.80254 0 1073700 -125.80254 -125.80254 0.0089288767 0.21767667 -0.045749266 -0.14514077 -125.80254 0 1073800 -125.80254 -125.80254 0.035984904 0.077984254 0.01396072 0.016009739 -125.80254 0 1073900 -125.80254 -125.80254 0.022984048 0.022356835 0.0032593699 0.043335938 -125.80254 0 1074000 -125.80254 -125.80254 0.011059285 0.012079769 0.010836577 0.01026151 -125.80254 0 1074100 -125.80254 -125.80254 0.00015164316 0.00027772674 0.00031383363 -0.00013663088 -125.80254 0 1074200 -125.80254 -125.80254 -4.8047886e-05 1.9055848e-05 -0.00013737197 -2.5827535e-05 -125.80254 0 1074300 -125.80254 -125.80254 2.9922276e-07 3.1908387e-07 1.3565551e-07 4.4292889e-07 -125.80254 0 1074400 -125.80254 -125.80254 -2.8762463e-08 1.6059204e-07 3.8467094e-08 -2.8534653e-07 -125.80254 0 1074500 -125.80254 -125.80254 -2.8291031e-08 -2.5192786e-08 -6.5534078e-09 -5.3126899e-08 -125.80254 0 1074558 -125.80254 -125.80254 -4.9863624e-09 -5.7087222e-09 -7.94867e-09 -1.301695e-09 -125.80254 0 Loop time of 2.27265 on 1 procs for 1264 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 = -125.800364833 -125.80254496 -125.80254496 Force two-norm initial, final = 0.73982 3.25672e-11 Force max component initial, final = 0.620113 1.95883e-11 Final line search alpha, max atom move = 1 1.95883e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7762 | 1.7762 | 1.7762 | 0.0 | 78.16 Neigh | 0.17756 | 0.17756 | 0.17756 | 0.0 | 7.81 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 4.58 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.06 Other | | 0.2133 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48733 ave 48733 max 48733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48733 Ave neighs/atom = 420.112 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074558 -125.76243 -125.76243 83.811758 -68.514785 100.53312 219.41693 -125.76243 0 1074600 -125.76409 -125.76409 -0.58395648 -4.2208763 0.78950797 1.6794989 -125.76409 0 1074700 -125.76415 -125.76415 -2.2198318 2.3191374 -5.0802654 -3.8983675 -125.76415 0 1074800 -125.76416 -125.76416 -0.20288718 0.66650089 -0.71326812 -0.56189431 -125.76416 0 1074900 -125.76416 -125.76416 0.39091503 0.36211954 0.76577534 0.044850217 -125.76416 0 1075000 -125.76416 -125.76416 0.024803436 0.26453237 -0.046921879 -0.14320019 -125.76416 0 1075100 -125.76416 -125.76416 0.025058072 -0.081883539 0.022088798 0.13496896 -125.76416 0 1075200 -125.76416 -125.76416 0.00045741368 0.079644313 -0.12653876 0.048266689 -125.76416 0 1075300 -125.76416 -125.76416 0.032207928 0.027585922 0.019983795 0.049054066 -125.76416 0 1075400 -125.76416 -125.76416 0.0026761839 0.0038899273 0.00085815038 0.0032804741 -125.76416 0 1075500 -125.76416 -125.76416 -1.99472e-05 -3.4759747e-05 -2.7645818e-05 2.5639656e-06 -125.76416 0 1075600 -125.76416 -125.76416 3.2351429e-10 1.4361617e-08 6.0905993e-09 -1.9481674e-08 -125.76416 0 1075700 -125.76416 -125.76416 1.154207e-08 5.4696813e-09 1.5201893e-08 1.3954635e-08 -125.76416 0 1075776 -125.76416 -125.76416 9.7350783e-09 4.0911834e-09 1.0874701e-08 1.423935e-08 -125.76416 0 Loop time of 2.54848 on 1 procs for 1218 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 = -125.76242894 -125.764159418 -125.764159418 Force two-norm initial, final = 0.630954 4.58052e-11 Force max component initial, final = 0.540775 3.5093e-11 Final line search alpha, max atom move = 1 3.5093e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1002 | 2.1002 | 2.1002 | 0.0 | 82.41 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 5.17 Comm | 0.087679 | 0.087679 | 0.087679 | 0.0 | 3.44 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.05 Other | | 0.2272 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075776 -125.73256 -125.73256 66.831066 -48.933018 74.584952 174.84126 -125.73256 0 1075800 -125.73352 -125.73352 -2.2757149 -4.1699968 -3.3880652 0.73091727 -125.73352 0 1075900 -125.73364 -125.73364 -1.5531668 -0.98354289 -1.5249588 -2.1509986 -125.73364 0 1076000 -125.73365 -125.73365 -0.025214501 0.24993427 -0.24203467 -0.083543102 -125.73365 0 1076100 -125.73365 -125.73365 -0.015281345 -0.038236929 -0.039653513 0.032046408 -125.73365 0 1076200 -125.73365 -125.73365 -0.0071674594 -0.0043185932 -0.0011403483 -0.016043437 -125.73365 0 1076300 -125.73365 -125.73365 -0.00012374382 0.0010147444 -0.001011279 -0.00037469684 -125.73365 0 1076400 -125.73365 -125.73365 -0.00014182939 -0.00042556389 -0.00065963323 0.00065970895 -125.73365 0 1076500 -125.73365 -125.73365 2.7059277e-06 6.5072403e-06 -1.5783643e-06 3.188907e-06 -125.73365 0 1076600 -125.73365 -125.73365 1.4641758e-08 -8.037581e-08 -2.1899271e-08 1.4620035e-07 -125.73365 0 1076667 -125.73365 -125.73365 1.4402505e-09 1.5535673e-09 4.5479265e-10 2.3123916e-09 -125.73365 0 Loop time of 1.64279 on 1 procs for 891 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 = -125.732555125 -125.733649136 -125.733649136 Force two-norm initial, final = 0.493942 7.35609e-12 Force max component initial, final = 0.431004 5.70015e-12 Final line search alpha, max atom move = 1 5.70015e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 79.60 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 6.23 Comm | 0.05216 | 0.05216 | 0.05216 | 0.0 | 3.18 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.06 Other | | 0.1793 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 1076667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076667 -125.71252 -125.71252 45.057248 -29.932466 47.311926 117.79228 -125.71252 0 1076700 -125.71299 -125.71299 -0.75104057 5.2451496 3.1617412 -10.660013 -125.71299 0 1076800 -125.71302 -125.71302 -0.46208126 -0.2397566 -0.67364775 -0.47283943 -125.71302 0 1076900 -125.71303 -125.71303 0.081371467 0.2470683 0.051577299 -0.054531193 -125.71303 0 1077000 -125.71303 -125.71303 0.053847412 0.10433298 0.013609942 0.043599314 -125.71303 0 1077100 -125.71303 -125.71303 -0.054185341 -0.15072229 -0.03191779 0.020084063 -125.71303 0 1077200 -125.71303 -125.71303 -0.0019088775 -0.0031439364 -0.0012566434 -0.0013260527 -125.71303 0 1077300 -125.71303 -125.71303 1.7296365e-05 -3.8744177e-05 -4.1358069e-05 0.00013199134 -125.71303 0 1077400 -125.71303 -125.71303 -7.8624168e-07 -7.761162e-07 -7.9755864e-07 -7.850502e-07 -125.71303 0 1077476 -125.71303 -125.71303 2.0263985e-09 1.0960545e-09 2.14626e-09 2.8368809e-09 -125.71303 0 Loop time of 1.36406 on 1 procs for 809 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 = -125.71252386 -125.713026121 -125.713026121 Force two-norm initial, final = 0.328418 1.1813e-11 Force max component initial, final = 0.290421 6.9943e-12 Final line search alpha, max atom move = 1 6.9943e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 80.62 Neigh | 0.074383 | 0.074383 | 0.074383 | 0.0 | 5.45 Comm | 0.049048 | 0.049048 | 0.049048 | 0.0 | 3.60 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1398 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 1077476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077476 -125.70316 -125.70316 20.111093 -15.887061 21.34953 54.87081 -125.70316 0 1077500 -125.70326 -125.70326 -1.9671458 -3.3488633 -0.80463489 -1.7479392 -125.70326 0 1077600 -125.70327 -125.70327 -0.30343103 0.59437228 -0.99392807 -0.5107373 -125.70327 0 1077700 -125.70327 -125.70327 0.28136894 0.30027456 0.1804871 0.36334516 -125.70327 0 1077800 -125.70327 -125.70327 0.022267054 0.084889537 0.13917335 -0.15726172 -125.70327 0 1077900 -125.70327 -125.70327 0.00036150429 0.0078182387 0.011185862 -0.017919588 -125.70327 0 1078000 -125.70327 -125.70327 -0.020134224 -0.032964082 -0.012920678 -0.014517911 -125.70327 0 1078100 -125.70327 -125.70327 0.0028739234 0.0035320582 0.0018321153 0.0032575968 -125.70327 0 1078200 -125.70327 -125.70327 -0.001103289 -0.0013453396 -0.00041598343 -0.001548544 -125.70327 0 1078300 -125.70327 -125.70327 2.6000237e-08 1.1355888e-08 2.6698365e-08 3.9946457e-08 -125.70327 0 1078348 -125.70327 -125.70327 1.387933e-08 1.554992e-08 9.4692508e-09 1.6618818e-08 -125.70327 0 Loop time of 1.73924 on 1 procs for 872 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 = -125.703161447 -125.703274194 -125.703274194 Force two-norm initial, final = 0.15365 7.47259e-11 Force max component initial, final = 0.135302 4.09786e-11 Final line search alpha, max atom move = 1 4.09786e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 83.21 Neigh | 0.065778 | 0.065778 | 0.065778 | 0.0 | 3.78 Comm | 0.061973 | 0.061973 | 0.061973 | 0.0 | 3.56 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1631 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1078348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078348 -125.70476 -125.70476 -3.5870957 0.27005615 -3.1593804 -7.8719629 -125.70476 0 1078400 -125.70476 -125.70476 -0.23391495 -0.15619777 0.17740194 -0.72294903 -125.70476 0 1078500 -125.70476 -125.70476 -0.021469845 -0.021443628 -0.022715435 -0.020250472 -125.70476 0 1078600 -125.70476 -125.70476 0.0011319224 0.0015099828 -0.00035160604 0.0022373906 -125.70476 0 1078700 -125.70476 -125.70476 -6.6542333e-05 -2.0474425e-05 2.4095981e-05 -0.00020324855 -125.70476 0 1078800 -125.70476 -125.70476 -4.3632752e-08 -8.9831425e-08 1.1106832e-08 -5.2173663e-08 -125.70476 0 1078840 -125.70476 -125.70476 -2.3002745e-09 2.6944288e-09 -7.1311459e-09 -2.4641064e-09 -125.70476 0 Loop time of 0.863722 on 1 procs for 492 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 = -125.704761385 -125.704763391 -125.704763391 Force two-norm initial, final = 0.0213058 5.35708e-11 Force max component initial, final = 0.0194119 1.75849e-11 Final line search alpha, max atom move = 1 1.75849e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73804 | 0.73804 | 0.73804 | 0.0 | 85.45 Neigh | 0.0049291 | 0.0049291 | 0.0049291 | 0.0 | 0.57 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 3.10 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.0933 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1078840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078840 -125.71721 -125.71721 -25.755316 17.661437 -26.57301 -68.354376 -125.71721 0 1078900 -125.71738 -125.71738 -2.9522462 -2.069631 -3.8295766 -2.9575309 -125.71738 0 1079000 -125.71738 -125.71738 -0.82229203 -0.023544106 -0.51471343 -1.9286186 -125.71738 0 1079100 -125.71738 -125.71738 0.0296631 0.013773591 -0.02883174 0.10404745 -125.71738 0 1079200 -125.71738 -125.71738 0.14529501 0.23940071 0.078788607 0.11769571 -125.71738 0 1079234 -125.71738 -125.71738 -0.000127369 0.0022604036 -0.0046023281 0.0019598175 -125.71738 0 Loop time of 0.668625 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.717206337 -125.71738175 -125.71738175 Force two-norm initial, final = 0.189951 2.53228e-05 Force max component initial, final = 0.168557 1.13483e-05 Final line search alpha, max atom move = 1 1.13483e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52327 | 0.52327 | 0.52327 | 0.0 | 78.26 Neigh | 0.048525 | 0.048525 | 0.048525 | 0.0 | 7.26 Comm | 0.025703 | 0.025703 | 0.025703 | 0.0 | 3.84 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.07 Other | | 0.07056 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1079234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079234 -125.74015 -125.74015 -48.823176 32.958176 -51.184641 -128.24306 -125.74015 0 1079300 -125.74073 -125.74073 -3.3144439 -0.74577712 5.4097036 -14.607258 -125.74073 0 1079400 -125.74076 -125.74076 -0.1362458 -0.20752786 -0.24748124 0.046271695 -125.74076 0 1079500 -125.74076 -125.74076 -0.12137126 -0.29046699 0.10675834 -0.18040515 -125.74076 0 1079600 -125.74076 -125.74076 0.0027276698 -0.013041991 0.0089762158 0.012248785 -125.74076 0 1079700 -125.74076 -125.74076 -0.080731637 -0.12059805 -0.10010759 -0.021489265 -125.74076 0 1079800 -125.74076 -125.74076 -0.044527297 -0.039109016 -0.021054848 -0.073418027 -125.74076 0 1079900 -125.74076 -125.74076 -0.039660392 -0.029003441 -0.020654241 -0.069323494 -125.74076 0 1080000 -125.74076 -125.74076 0.011564767 0.011720544 0.013894397 0.0090793619 -125.74076 0 1080100 -125.74076 -125.74076 6.0539729e-06 4.6405344e-05 -7.4987116e-05 4.674369e-05 -125.74076 0 1080200 -125.74076 -125.74076 3.966984e-09 -8.3450574e-09 -1.3014396e-08 3.3260405e-08 -125.74076 0 1080300 -125.74076 -125.74076 7.5871965e-10 8.8334991e-09 7.7589564e-10 -7.3332358e-09 -125.74076 0 1080305 -125.74076 -125.74076 -3.7341821e-09 -3.6611894e-09 -4.0210281e-09 -3.5203289e-09 -125.74076 0 Loop time of 2.60462 on 1 procs for 1071 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 = -125.740154793 -125.740764023 -125.740764023 Force two-norm initial, final = 0.357119 2.05499e-11 Force max component initial, final = 0.316216 9.9138e-12 Final line search alpha, max atom move = 1 9.9138e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0766 | 2.0766 | 2.0766 | 0.0 | 79.73 Neigh | 0.15463 | 0.15463 | 0.15463 | 0.0 | 5.94 Comm | 0.078347 | 0.078347 | 0.078347 | 0.0 | 3.01 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.05 Other | | 0.2935 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 130 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 : 1080305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080305 -125.77254 -125.77254 -64.779263 51.676109 -72.953068 -173.06083 -125.77254 0 1080400 -125.77371 -125.77371 -0.6341495 -7.6107292 2.4792194 3.2290613 -125.77371 0 1080500 -125.77372 -125.77372 0.077169788 -0.2008413 0.16087787 0.27147279 -125.77372 0 1080600 -125.77372 -125.77372 -0.19523871 -0.029232519 -0.27223378 -0.28424984 -125.77372 0 1080700 -125.77372 -125.77372 -0.138545 -0.00066926971 -0.10042418 -0.31454155 -125.77372 0 1080800 -125.77372 -125.77372 -0.013485821 0.022593312 -0.026957334 -0.03609344 -125.77372 0 1080900 -125.77372 -125.77372 -0.0028361293 0.0048411291 -0.004623814 -0.0087257029 -125.77372 0 1081000 -125.77372 -125.77372 -0.0025965173 0.0018632389 -0.0035477651 -0.0061050256 -125.77372 0 1081100 -125.77372 -125.77372 4.0648591e-06 0.00029573687 -0.00027308952 -1.0452776e-05 -125.77372 0 1081200 -125.77372 -125.77372 -3.7191417e-07 -3.5037838e-05 9.2520192e-06 2.4670077e-05 -125.77372 0 1081300 -125.77372 -125.77372 5.8454184e-07 6.7442423e-07 4.9871931e-07 5.8048199e-07 -125.77372 0 1081306 -125.77372 -125.77372 -2.5730991e-09 1.6061885e-08 -1.1323289e-07 8.9451713e-08 -125.77372 0 Loop time of 2.1386 on 1 procs for 1001 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 = -125.77254479 -125.773721277 -125.773721277 Force two-norm initial, final = 0.49023 1.25514e-09 Force max component initial, final = 0.42667 2.82636e-10 Final line search alpha, max atom move = 1 2.82636e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 78.01 Neigh | 0.13557 | 0.13557 | 0.13557 | 0.0 | 6.34 Comm | 0.078785 | 0.078785 | 0.078785 | 0.0 | 3.68 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.05 Other | | 0.2546 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 117 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 : 1081306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081306 -125.81214 -125.81214 -78.934394 67.047539 -95.165634 -208.68509 -125.81214 0 1081400 -125.81388 -125.81388 -14.886704 -11.673839 -17.766554 -15.219719 -125.81388 0 1081500 -125.81388 -125.81388 -0.30325439 -0.60725004 0.37281602 -0.67532916 -125.81388 0 1081600 -125.81388 -125.81388 -0.11646811 0.14277734 -0.19016658 -0.30201509 -125.81388 0 1081700 -125.81388 -125.81388 -0.010697881 0.0044301765 -0.0052268207 -0.031296998 -125.81388 0 1081800 -125.81388 -125.81388 -0.014033393 0.0062674605 0.012153074 -0.060520713 -125.81388 0 1081900 -125.81388 -125.81388 -0.00034933772 0.00058292477 9.062761e-05 -0.0017215655 -125.81388 0 1082000 -125.81388 -125.81388 0.00036811912 0.00084133182 0.0012156102 -0.00095258467 -125.81388 0 1082073 -125.81388 -125.81388 6.0763901e-07 -6.1103125e-07 2.750592e-06 -3.1664374e-07 -125.81388 0 Loop time of 2.11869 on 1 procs for 767 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 = -125.812141872 -125.813884962 -125.813884962 Force two-norm initial, final = 0.600975 1.54684e-08 Force max component initial, final = 0.514409 6.77925e-09 Final line search alpha, max atom move = 1 6.77925e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7509 | 1.7509 | 1.7509 | 0.0 | 82.64 Neigh | 0.16038 | 0.16038 | 0.16038 | 0.0 | 7.57 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 2.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.1477 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48909 ave 48909 max 48909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48909 Ave neighs/atom = 421.629 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 : 1082073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082073 -125.85517 -125.85517 -87.470839 83.982569 -115.99665 -230.39844 -125.85517 0 1082100 -125.85703 -125.85703 2.0880675 -0.39617882 -6.6678138 13.328195 -125.85703 0 1082200 -125.85721 -125.85721 -11.316543 -8.9570365 -11.386312 -13.606281 -125.85721 0 1082300 -125.85723 -125.85723 -0.092315188 -0.18228336 0.1508276 -0.2454898 -125.85723 0 1082400 -125.85723 -125.85723 0.20356524 0.10929615 0.33943819 0.16196137 -125.85723 0 1082500 -125.85723 -125.85723 -0.014704816 -0.05353945 0.030554968 -0.021129966 -125.85723 0 1082510 -125.85723 -125.85723 -0.0033236045 0.0043414833 -0.0059175274 -0.0083947694 -125.85723 0 Loop time of 1.44643 on 1 procs for 437 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 = -125.855168001 -125.857227676 -125.857227676 Force two-norm initial, final = 0.680736 3.16857e-05 Force max component initial, final = 0.567813 2.06899e-05 Final line search alpha, max atom move = 1 2.06899e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 72.85 Neigh | 0.17507 | 0.17507 | 0.17507 | 0.0 | 12.10 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.03 Other | | 0.176 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 1082510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082510 -125.89523 -125.89523 -77.599857 103.94495 -133.6119 -203.13262 -125.89523 0 1082600 -125.89694 -125.89694 -9.2904965 -0.51143133 -14.371254 -12.988804 -125.89694 0 1082700 -125.89695 -125.89695 1.1004933 -0.23769311 0.9637062 2.5754669 -125.89695 0 1082800 -125.89696 -125.89696 -0.03012016 -0.26987664 0.055870776 0.12364538 -125.89696 0 1082900 -125.89696 -125.89696 0.04091573 0.044934987 0.03548725 0.042324952 -125.89696 0 1083000 -125.89696 -125.89696 -0.0094598309 -0.014591378 -0.01317117 -0.00061694465 -125.89696 0 1083100 -125.89696 -125.89696 -0.00040676714 -0.00019946724 -0.0018797562 0.00085892204 -125.89696 0 1083159 -125.89696 -125.89696 0.0034314321 0.0021178156 -0.0038087563 0.011985237 -125.89696 0 Loop time of 1.5285 on 1 procs for 649 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 = -125.895230945 -125.896957173 -125.896957173 Force two-norm initial, final = 0.662043 3.33393e-05 Force max component initial, final = 0.500502 2.95323e-05 Final line search alpha, max atom move = 1 2.95323e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 78.81 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 8.36 Comm | 0.052704 | 0.052704 | 0.052704 | 0.0 | 3.45 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.1425 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083159 -125.92245 -125.92245 -51.021944 126.16904 -144.02835 -135.20652 -125.92245 0 1083200 -125.92322 -125.92322 9.8600951 32.120438 -6.939369 4.3992166 -125.92322 0 1083300 -125.92327 -125.92327 -0.31104139 -0.68777975 0.027026451 -0.27237088 -125.92327 0 1083400 -125.92327 -125.92327 0.08654567 0.061981741 0.09291786 0.10473741 -125.92327 0 1083500 -125.92327 -125.92327 -0.039234875 -0.043727433 -0.03968135 -0.034295844 -125.92327 0 1083600 -125.92327 -125.92327 0.0050498466 0.0046970302 0.00075983962 0.00969267 -125.92327 0 1083637 -125.92327 -125.92327 -0.0045091564 -0.0041020751 -0.0058802657 -0.0035451284 -125.92327 0 Loop time of 0.9754 on 1 procs for 478 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 = -125.922446169 -125.92326608 -125.92326608 Force two-norm initial, final = 0.582781 2.10204e-05 Force max component initial, final = 0.354803 1.4487e-05 Final line search alpha, max atom move = 1 1.4487e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75189 | 0.75189 | 0.75189 | 0.0 | 77.09 Neigh | 0.07707 | 0.07707 | 0.07707 | 0.0 | 7.90 Comm | 0.040348 | 0.040348 | 0.040348 | 0.0 | 4.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.1055 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 1083637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083637 -125.92472 -125.92472 -2.8803512 143.56238 -144.49189 -7.711547 -125.92472 0 1083700 -125.92482 -125.92482 0.18936778 0.54039414 -0.38728057 0.41498976 -125.92482 0 1083800 -125.92482 -125.92482 -0.191934 -0.093384578 -0.31514799 -0.16726942 -125.92482 0 1083900 -125.92482 -125.92482 -0.020419804 0.079762617 -0.15018765 0.0091656151 -125.92482 0 1084000 -125.92482 -125.92482 -0.0034932866 -0.0088702872 -0.023623923 0.02201435 -125.92482 0 1084100 -125.92482 -125.92482 0.00041695736 0.00057799966 0.0001724612 0.0005004112 -125.92482 0 1084200 -125.92482 -125.92482 5.2709126e-06 7.92573e-05 5.341798e-05 -0.00011686254 -125.92482 0 1084300 -125.92482 -125.92482 3.1623751e-07 3.0657478e-07 2.9231164e-07 3.4982611e-07 -125.92482 0 1084312 -125.92482 -125.92482 2.8116764e-06 1.6133551e-06 3.6074523e-06 3.2142219e-06 -125.92482 0 Loop time of 2.20197 on 1 procs for 675 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.924722398 -125.924821949 -125.924821949 Force two-norm initial, final = 0.502082 1.25595e-08 Force max component initial, final = 0.3559 8.88792e-09 Final line search alpha, max atom move = 1 8.88792e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 86.30 Neigh | 0.0037048 | 0.0037048 | 0.0037048 | 0.0 | 0.17 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 4.61 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.04 Other | | 0.1954 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 1084312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084312 -125.8919 -125.8919 65.187516 152.0773 -131.88877 175.37402 -125.8919 0 1084400 -125.89312 -125.89312 -0.73384687 -2.7932475 0.14376599 0.44794089 -125.89312 0 1084500 -125.89313 -125.89313 -0.19249786 -0.22551019 -0.17608871 -0.17589467 -125.89313 0 1084600 -125.89313 -125.89313 0.042920625 0.077721255 -0.22331032 0.27435094 -125.89313 0 1084700 -125.89313 -125.89313 -0.00052957734 -0.061080795 0.036548745 0.022943318 -125.89313 0 1084800 -125.89313 -125.89313 0.00021872335 -0.00071621895 0.002342212 -0.000969823 -125.89313 0 1084900 -125.89313 -125.89313 0.0010990122 0.0045742484 -0.010024335 0.0087471229 -125.89313 0 1085000 -125.89313 -125.89313 0.001307806 -0.0019080235 0.008509956 -0.0026785147 -125.89313 0 1085100 -125.89313 -125.89313 7.7664818e-06 -2.0918913e-05 4.0438685e-05 3.7796735e-06 -125.89313 0 1085200 -125.89313 -125.89313 3.3022016e-06 3.564075e-06 3.155117e-06 3.1874128e-06 -125.89313 0 1085300 -125.89313 -125.89313 7.324515e-09 -9.8700132e-10 2.6611112e-08 -3.6505658e-09 -125.89313 0 1085340 -125.89313 -125.89313 8.6719173e-10 1.2847731e-09 -1.7900044e-09 3.1068064e-09 -125.89313 0 Loop time of 2.01252 on 1 procs for 1028 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 = -125.891897445 -125.893129064 -125.893129064 Force two-norm initial, final = 0.665568 9.73888e-12 Force max component initial, final = 0.431963 7.65194e-12 Final line search alpha, max atom move = 1 7.65194e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 80.31 Neigh | 0.073452 | 0.073452 | 0.073452 | 0.0 | 3.65 Comm | 0.082406 | 0.082406 | 0.082406 | 0.0 | 4.09 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.07 Other | | 0.2388 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 1085340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085340 -125.8224 -125.8224 140.76253 146.95959 -107.10594 382.43395 -125.8224 0 1085400 -125.82735 -125.82735 0.48021274 2.8063886 0.16765201 -1.5334024 -125.82735 0 1085500 -125.82757 -125.82757 3.8450946 -3.1233686 17.878569 -3.2199162 -125.82757 0 1085600 -125.82758 -125.82758 0.19607433 -0.25111847 0.22300813 0.61633334 -125.82758 0 1085700 -125.82758 -125.82758 0.10396976 0.031487553 0.13937979 0.14104195 -125.82758 0 1085800 -125.82758 -125.82758 -0.089968326 -0.053733516 -0.065472299 -0.15069916 -125.82758 0 1085900 -125.82758 -125.82758 -0.048011506 -0.036907704 -0.025200369 -0.081926444 -125.82758 0 1086000 -125.82758 -125.82758 -0.013029585 -0.043953065 -0.0080920811 0.012956392 -125.82758 0 1086100 -125.82758 -125.82758 0.00032850984 0.00029921893 0.00032583601 0.00036047459 -125.82758 0 1086200 -125.82758 -125.82758 2.2971011e-07 -8.7738034e-06 8.2152648e-06 1.247669e-06 -125.82758 0 1086300 -125.82758 -125.82758 -9.012187e-09 4.0806506e-08 -2.7685236e-08 -4.0157832e-08 -125.82758 0 1086373 -125.82758 -125.82758 2.7473352e-09 6.440784e-09 -3.0456932e-09 4.8469148e-09 -125.82758 0 Loop time of 2.43379 on 1 procs for 1033 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 = -125.822400004 -125.827582247 -125.827582247 Force two-norm initial, final = 1.06673 2.1597e-11 Force max component initial, final = 0.942115 1.58702e-11 Final line search alpha, max atom move = 1 1.58702e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8838 | 1.8838 | 1.8838 | 0.0 | 77.40 Neigh | 0.25347 | 0.25347 | 0.25347 | 0.0 | 10.41 Comm | 0.089598 | 0.089598 | 0.089598 | 0.0 | 3.68 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.05 Other | | 0.2054 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086373 -125.72576 -125.72576 202.16989 122.10574 -78.83294 563.23688 -125.72576 0 1086400 -125.73503 -125.73503 -7.7943229 -18.252364 -5.121679 -0.0089255659 -125.73503 0 1086500 -125.73624 -125.73624 5.509399 -1.6600308 7.8633175 10.32491 -125.73624 0 1086600 -125.73627 -125.73627 0.83440766 0.91908112 0.14836671 1.4357751 -125.73627 0 1086700 -125.73627 -125.73627 -0.058700723 -0.92505166 0.78987397 -0.040924479 -125.73627 0 1086800 -125.73627 -125.73627 0.1777085 -0.14576365 0.3724527 0.30643645 -125.73627 0 1086900 -125.73627 -125.73627 -0.096983808 -0.0039247485 -0.12467215 -0.16235452 -125.73627 0 1087000 -125.73627 -125.73627 0.071774211 0.019890172 0.025339249 0.17009321 -125.73627 0 1087100 -125.73627 -125.73627 -0.048796267 -0.068416851 -0.038407594 -0.039564354 -125.73627 0 1087200 -125.73627 -125.73627 -0.0015994628 0.0029566788 -0.011432476 0.0036774089 -125.73627 0 1087300 -125.73627 -125.73627 -5.8552235e-05 -0.00020080361 3.3445309e-05 -8.2984047e-06 -125.73627 0 1087400 -125.73627 -125.73627 -1.2465985e-05 -2.462849e-06 -2.8514368e-05 -6.4207387e-06 -125.73627 0 1087430 -125.73627 -125.73627 -3.8579497e-06 -3.9696079e-06 -2.7726206e-06 -4.8316206e-06 -125.73627 0 Loop time of 1.92947 on 1 procs for 1057 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 = -125.725762954 -125.736268283 -125.736268283 Force two-norm initial, final = 1.46974 1.82093e-08 Force max component initial, final = 1.38797 1.19049e-08 Final line search alpha, max atom move = 1 1.19049e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 73.43 Neigh | 0.1996 | 0.1996 | 0.1996 | 0.0 | 10.34 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 5.30 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.06 Other | | 0.2094 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087430 -125.61692 -125.61692 238.82323 88.537092 -52.108051 680.04064 -125.61692 0 1087500 -125.63091 -125.63091 7.0405559 3.3583194 8.9400668 8.8232816 -125.63091 0 1087600 -125.63135 -125.63135 -0.71864549 -1.1348616 -0.99622246 -0.024852374 -125.63135 0 1087700 -125.63135 -125.63135 -0.6839656 -0.35846883 -0.90456611 -0.78886187 -125.63135 0 1087800 -125.63135 -125.63135 -0.56555518 0.75850018 -2.0726204 -0.38254528 -125.63135 0 1087900 -125.63135 -125.63135 0.011721228 0.04471856 -0.0090196797 -0.00053519591 -125.63135 0 1088000 -125.63135 -125.63135 -0.0023082688 -0.008621752 0.00075442837 0.00094251721 -125.63135 0 1088100 -125.63135 -125.63135 -0.00010154735 -6.8022191e-05 -0.00028162416 4.5004307e-05 -125.63135 0 1088200 -125.63135 -125.63135 2.391675e-06 1.8107943e-06 3.6851297e-06 1.6791011e-06 -125.63135 0 1088300 -125.63135 -125.63135 4.95095e-09 -2.4397513e-08 2.7800143e-08 1.145022e-08 -125.63135 0 1088327 -125.63135 -125.63135 -6.0975311e-09 -2.5671692e-09 -1.6151935e-08 4.2651087e-10 -125.63135 0 Loop time of 1.57591 on 1 procs for 897 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 = -125.616920732 -125.631352127 -125.631352127 Force two-norm initial, final = 1.73906 4.05264e-11 Force max component initial, final = 1.67662 3.98464e-11 Final line search alpha, max atom move = 1 3.98464e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 77.39 Neigh | 0.12711 | 0.12711 | 0.12711 | 0.0 | 8.07 Comm | 0.073522 | 0.073522 | 0.073522 | 0.0 | 4.67 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1545 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48783 ave 48783 max 48783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48783 Ave neighs/atom = 420.543 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088327 -125.50793 -125.50793 252.06803 57.165402 -31.117111 730.15581 -125.50793 0 1088400 -125.52353 -125.52353 -3.2916593 -3.6863894 -2.9664552 -3.2221332 -125.52353 0 1088500 -125.52383 -125.52383 -1.8706396 -0.54647664 -2.4548524 -2.6105899 -125.52383 0 1088600 -125.52387 -125.52387 0.07015848 0.075339959 0.094193233 0.040942247 -125.52387 0 1088700 -125.52387 -125.52387 0.0019213728 -0.04328345 0.062037161 -0.012989592 -125.52387 0 1088800 -125.52387 -125.52387 -0.0055417718 -0.019337989 0.008571629 -0.0058589551 -125.52387 0 1088900 -125.52387 -125.52387 -1.1298828e-06 -1.2879423e-05 -2.496278e-05 3.4452554e-05 -125.52387 0 1089000 -125.52387 -125.52387 8.7349611e-07 1.9882617e-07 4.2430092e-06 -1.8213471e-06 -125.52387 0 1089100 -125.52387 -125.52387 2.5500388e-08 5.1320259e-10 -1.6997282e-08 9.2985244e-08 -125.52387 0 1089186 -125.52387 -125.52387 3.1573419e-09 5.2448908e-10 3.2995464e-09 5.6479903e-09 -125.52387 0 Loop time of 1.63381 on 1 procs for 859 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 = -125.507929623 -125.523874275 -125.523874275 Force two-norm initial, final = 1.85335 1.79412e-11 Force max component initial, final = 1.80122 1.39318e-11 Final line search alpha, max atom move = 1 1.39318e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 74.59 Neigh | 0.15603 | 0.15603 | 0.15603 | 0.0 | 9.55 Comm | 0.050194 | 0.050194 | 0.050194 | 0.0 | 3.07 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.2079 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089186 -125.40622 -125.40622 238.9617 20.083611 -17.780686 714.58217 -125.40622 0 1089200 -125.41849 -125.41849 87.845717 148.05633 32.1249 83.355917 -125.41849 0 1089300 -125.42116 -125.42116 -8.2748747 -18.70235 2.5639883 -8.6862624 -125.42116 0 1089400 -125.42126 -125.42126 1.6886369 2.6221503 3.006231 -0.56247065 -125.42126 0 1089500 -125.42127 -125.42127 0.87437969 -0.11775072 1.4132815 1.3276083 -125.42127 0 1089600 -125.42127 -125.42127 0.010762916 -0.0038633449 0.000563674 0.035588418 -125.42127 0 1089700 -125.42127 -125.42127 -0.052600511 -0.043800645 -0.075585328 -0.038415559 -125.42127 0 1089800 -125.42127 -125.42127 0.00083651782 -5.1178538e-05 0.00083572555 0.0017250065 -125.42127 0 1089900 -125.42127 -125.42127 0.0010134279 0.0010215005 0.0011079974 0.00091078588 -125.42127 0 1090000 -125.42127 -125.42127 1.0600858e-08 3.1924941e-09 3.9099131e-08 -1.048905e-08 -125.42127 0 1090100 -125.42127 -125.42127 4.4284053e-10 2.2935133e-09 -3.2238567e-10 -6.4260609e-10 -125.42127 0 1090135 -125.42127 -125.42127 -1.3344434e-09 4.7824593e-09 -1.0578713e-09 -7.7279181e-09 -125.42127 0 Loop time of 2.07083 on 1 procs for 949 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 = -125.406221776 -125.421268974 -125.421268974 Force two-norm initial, final = 1.80839 2.31182e-11 Force max component initial, final = 1.76393 1.9075e-11 Final line search alpha, max atom move = 1 1.9075e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 66.91 Neigh | 0.37274 | 0.37274 | 0.37274 | 0.0 | 18.00 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 5.11 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.05 Other | | 0.2055 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 174 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090135 -125.31463 -125.31463 220.21509 0.010140278 -9.0440371 669.67916 -125.31463 0 1090200 -125.32717 -125.32717 -15.9527 -6.5084501 -49.066119 7.7164678 -125.32717 0 1090300 -125.32765 -125.32765 2.7465418 9.0399314 12.084016 -12.884322 -125.32765 0 1090400 -125.32768 -125.32768 -1.5893433 0.93418458 -0.52694681 -5.1752676 -125.32768 0 1090500 -125.32769 -125.32769 -0.23589754 0.062285379 -0.56600457 -0.20397344 -125.32769 0 1090600 -125.32769 -125.32769 -0.015252875 0.025488216 -0.071968712 0.00072186956 -125.32769 0 1090700 -125.32769 -125.32769 -0.0010764913 -0.0014523684 -0.0079739571 0.0061968515 -125.32769 0 1090800 -125.32769 -125.32769 -0.0021817612 -0.0032506121 -0.0010913823 -0.0022032891 -125.32769 0 1090900 -125.32769 -125.32769 -3.2139457e-05 -6.0695895e-05 -4.4854333e-06 -3.1237044e-05 -125.32769 0 1091000 -125.32769 -125.32769 1.3937589e-08 2.533162e-08 -5.0887425e-08 6.7368573e-08 -125.32769 0 1091007 -125.32769 -125.32769 -4.369475e-09 -2.251967e-09 -5.1100125e-09 -5.7464456e-09 -125.32769 0 Loop time of 2.62162 on 1 procs for 872 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 = -125.314633778 -125.327685567 -125.327685567 Force two-norm initial, final = 1.69341 2.49511e-11 Force max component initial, final = 1.65414 1.41935e-11 Final line search alpha, max atom move = 1 1.41935e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9414 | 1.9414 | 1.9414 | 0.0 | 74.05 Neigh | 0.3828 | 0.3828 | 0.3828 | 0.0 | 14.60 Comm | 0.081749 | 0.081749 | 0.081749 | 0.0 | 3.12 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.04 Other | | 0.2145 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091007 -125.23444 -125.23444 197.23534 -11.107381 -3.4951687 606.30858 -125.23444 0 1091100 -125.24493 -125.24493 15.976013 17.819117 7.5156007 22.59332 -125.24493 0 1091200 -125.24508 -125.24508 -0.34015194 0.72155343 -1.2381781 -0.5038312 -125.24508 0 1091300 -125.24508 -125.24508 -0.0081334362 -0.20467225 -0.20540801 0.38567996 -125.24508 0 1091400 -125.24508 -125.24508 0.00056814604 -0.000409907 0.0020579751 5.6370067e-05 -125.24508 0 1091496 -125.24508 -125.24508 -5.6069133e-05 -4.1747328e-05 -8.4716066e-05 -4.1744006e-05 -125.24508 0 Loop time of 0.938137 on 1 procs for 489 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 = -125.234435867 -125.245083302 -125.245083302 Force two-norm initial, final = 1.53292 6.8087e-07 Force max component initial, final = 1.49853 2.09488e-07 Final line search alpha, max atom move = 1 2.09488e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62782 | 0.62782 | 0.62782 | 0.0 | 66.92 Neigh | 0.19124 | 0.19124 | 0.19124 | 0.0 | 20.38 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 3.62 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.06 Other | | 0.08446 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091496 -125.24823 -125.24823 -6.7188971 -1.5876349 2.473602 -21.042658 -125.24823 0 1091500 -125.24824 -125.24824 1.6182223 18.482596 6.2267996 -19.854729 -125.24824 0 1091600 -125.24825 -125.24825 0.11906813 -0.27308471 0.29039719 0.33989192 -125.24825 0 1091700 -125.24825 -125.24825 -0.024274064 0.082525451 -0.095468319 -0.059879325 -125.24825 0 1091800 -125.24825 -125.24825 0.02952943 -0.056595501 0.085149847 0.060033944 -125.24825 0 1091900 -125.24825 -125.24825 -0.00097373504 0.011240219 -0.013756765 -0.00040465909 -125.24825 0 1092000 -125.24825 -125.24825 -0.00076306445 -0.00060278555 -0.0011525815 -0.00053382629 -125.24825 0 1092100 -125.24825 -125.24825 -2.3404943e-07 1.3124113e-05 -1.5285499e-05 1.459238e-06 -125.24825 0 1092200 -125.24825 -125.24825 -8.1717052e-10 2.6192342e-09 8.285868e-09 -1.3356614e-08 -125.24825 0 1092300 -125.24825 -125.24825 -3.0600645e-10 2.2253311e-10 5.5790195e-10 -1.6984544e-09 -125.24825 0 1092344 -125.24825 -125.24825 2.1242502e-10 -2.3512106e-09 -2.0289929e-09 5.0174786e-09 -125.24825 0 Loop time of 1.47014 on 1 procs for 848 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 = -125.248232492 -125.248247329 -125.248247329 Force two-norm initial, final = 0.053688 1.49636e-11 Force max component initial, final = 0.0520381 1.24081e-11 Final line search alpha, max atom move = 1 1.24081e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 86.14 Neigh | 0.013175 | 0.013175 | 0.013175 | 0.0 | 0.90 Comm | 0.04153 | 0.04153 | 0.04153 | 0.0 | 2.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1479 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 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 : 1092344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092344 -125.16891 -125.16891 170.57973 -19.194963 -0.5115876 531.44574 -125.16891 0 1092400 -125.17677 -125.17677 -1.6516751 -3.0507791 -1.3158218 -0.58842444 -125.17677 0 1092500 -125.17708 -125.17708 2.1438559 -0.24919779 4.4917422 2.1890232 -125.17708 0 1092600 -125.17709 -125.17709 0.1015135 0.66213508 -0.12657464 -0.23101993 -125.17709 0 1092700 -125.17709 -125.17709 0.060184957 0.66676613 -0.20955157 -0.27665968 -125.17709 0 1092800 -125.17709 -125.17709 0.0010325426 -0.00030605825 -0.0065008671 0.009904553 -125.17709 0 1092900 -125.17709 -125.17709 -9.7471029e-05 -0.0006325109 0.00019686416 0.00014323366 -125.17709 0 1093000 -125.17709 -125.17709 -3.7843877e-06 -1.5025081e-06 -3.7529361e-06 -6.0977191e-06 -125.17709 0 1093100 -125.17709 -125.17709 -1.1076229e-08 8.4267347e-08 -2.5031735e-08 -9.24643e-08 -125.17709 0 1093200 -125.17709 -125.17709 -1.2421024e-08 6.624234e-09 -2.4917917e-08 -1.8969388e-08 -125.17709 0 1093300 -125.17709 -125.17709 -2.245271e-08 -1.8382949e-08 -2.2591972e-08 -2.638321e-08 -125.17709 0 1093400 -125.17709 -125.17709 -2.3362337e-09 -2.1392946e-09 -2.5991445e-09 -2.270262e-09 -125.17709 0 1093423 -125.17709 -125.17709 1.4215809e-09 1.8661929e-09 7.5796999e-10 1.6405798e-09 -125.17709 0 Loop time of 2.09883 on 1 procs for 1079 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 = -125.168914146 -125.177090077 -125.177090077 Force two-norm initial, final = 1.34404 6.73279e-12 Force max component initial, final = 1.31423 4.61762e-12 Final line search alpha, max atom move = 1 4.61762e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7594 | 1.7594 | 1.7594 | 0.0 | 83.83 Neigh | 0.10572 | 0.10572 | 0.10572 | 0.0 | 5.04 Comm | 0.061683 | 0.061683 | 0.061683 | 0.0 | 2.94 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.06 Other | | 0.1705 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 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 : 1093423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093423 -125.1111 -125.1111 142.69277 -24.580082 0.94666859 451.71171 -125.1111 0 1093500 -125.11697 -125.11697 9.1617658 21.575106 8.973675 -3.0634838 -125.11697 0 1093600 -125.11706 -125.11706 -0.10840025 -0.90412407 3.6204542 -3.0415309 -125.11706 0 1093700 -125.11707 -125.11707 0.036955058 0.13466163 -0.12946773 0.10567128 -125.11707 0 1093800 -125.11708 -125.11708 0.020144226 0.032292061 0.01355782 0.014582796 -125.11708 0 1093900 -125.11708 -125.11708 0.0009633521 0.0029615383 -0.00048845366 0.00041697169 -125.11708 0 1094000 -125.11708 -125.11708 -0.0035972529 -0.012200779 0.003354987 -0.0019459664 -125.11708 0 1094100 -125.11708 -125.11708 0.0002113126 6.9222393e-05 0.00013795995 0.00042675545 -125.11708 0 1094200 -125.11708 -125.11708 -6.9641608e-07 -6.3030876e-06 -6.9400501e-06 1.115389e-05 -125.11708 0 1094278 -125.11708 -125.11708 -4.5930985e-09 -7.2736623e-09 -4.8087167e-09 -1.6969165e-09 -125.11708 0 Loop time of 1.86573 on 1 procs for 855 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 = -125.111095151 -125.117075083 -125.117075083 Force two-norm initial, final = 1.14341 2.67391e-11 Force max component initial, final = 1.11762 1.80054e-11 Final line search alpha, max atom move = 1 1.80054e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3782 | 1.3782 | 1.3782 | 0.0 | 73.87 Neigh | 0.22294 | 0.22294 | 0.22294 | 0.0 | 11.95 Comm | 0.078534 | 0.078534 | 0.078534 | 0.0 | 4.21 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.06 Other | | 0.1847 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094278 -125.06355 -125.06355 115.83162 -26.674194 0.5613372 373.60773 -125.06355 0 1094300 -125.06722 -125.06722 0.57074753 3.6642354 -5.4387525 3.4867597 -125.06722 0 1094400 -125.06768 -125.06768 -0.7832977 -1.7093326 0.73431172 -1.3748722 -125.06768 0 1094500 -125.06769 -125.06769 -0.57258018 0.30245099 -1.3961333 -0.62405823 -125.06769 0 1094600 -125.06769 -125.06769 -0.16256587 0.20217572 -0.47275115 -0.21712218 -125.06769 0 1094700 -125.06769 -125.06769 0.16370832 0.19603821 0.30976042 -0.014673655 -125.06769 0 1094800 -125.06769 -125.06769 0.0099827089 -0.012811832 0.035802592 0.0069573669 -125.06769 0 1094900 -125.06769 -125.06769 0.027594741 0.038809708 0.1066039 -0.062629382 -125.06769 0 1095000 -125.06769 -125.06769 0.00019902001 -0.00033789951 0.00058069007 0.00035426946 -125.06769 0 1095100 -125.06769 -125.06769 -4.7621913e-05 -6.7510519e-05 -1.4133212e-05 -6.1222007e-05 -125.06769 0 1095200 -125.06769 -125.06769 1.0123047e-07 -2.575028e-08 -1.8532635e-08 3.4797433e-07 -125.06769 0 1095285 -125.06769 -125.06769 5.7241986e-08 -3.6659414e-08 -1.1824442e-08 2.2020981e-07 -125.06769 0 Loop time of 1.87265 on 1 procs for 1007 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 = -125.063551458 -125.067691919 -125.067691919 Force two-norm initial, final = 0.946703 5.70012e-10 Force max component initial, final = 0.924793 5.45087e-10 Final line search alpha, max atom move = 1 5.45087e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 74.71 Neigh | 0.23964 | 0.23964 | 0.23964 | 0.0 | 12.80 Comm | 0.058817 | 0.058817 | 0.058817 | 0.0 | 3.14 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.06 Other | | 0.1738 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1095285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095285 -125.02574 -125.02574 92.331962 -23.952037 2.5612434 298.38668 -125.02574 0 1095300 -125.02796 -125.02796 -50.827812 71.175396 -119.81238 -103.84645 -125.02796 0 1095400 -125.0284 -125.0284 0.67569551 6.3665058 0.49096176 -4.8303811 -125.0284 0 1095500 -125.02841 -125.02841 -0.25242766 -0.73530382 0.41660935 -0.4385885 -125.02841 0 1095600 -125.02841 -125.02841 -0.0095619682 0.012532358 0.0013809716 -0.042599234 -125.02841 0 1095700 -125.02841 -125.02841 -0.028617431 0.0054840698 -0.042095165 -0.049241198 -125.02841 0 1095800 -125.02841 -125.02841 -8.6331111e-05 -0.00014205032 0.00020184943 -0.00031879245 -125.02841 0 1095900 -125.02841 -125.02841 -7.3328212e-07 7.2789936e-07 -3.5672611e-06 6.3951538e-07 -125.02841 0 1096000 -125.02841 -125.02841 8.9786482e-09 -4.3261833e-09 1.6973824e-08 1.4288304e-08 -125.02841 0 1096025 -125.02841 -125.02841 -1.7994213e-08 4.9719941e-09 -5.581264e-09 -5.337337e-08 -125.02841 0 Loop time of 1.24681 on 1 procs for 740 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 = -125.025735422 -125.028411506 -125.028411506 Force two-norm initial, final = 0.756619 1.35721e-10 Force max component initial, final = 0.738876 1.32166e-10 Final line search alpha, max atom move = 1 1.32166e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93343 | 0.93343 | 0.93343 | 0.0 | 74.87 Neigh | 0.12354 | 0.12354 | 0.12354 | 0.0 | 9.91 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 4.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.1299 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1096025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096025 -124.9971 -124.9971 70.211164 -17.774583 2.0682692 226.3398 -124.9971 0 1096100 -124.99862 -124.99862 -28.876458 -48.393408 -19.220407 -19.015558 -124.99862 0 1096200 -124.99866 -124.99866 0.29196093 -0.18399613 1.7126847 -0.65280582 -124.99866 0 1096300 -124.99866 -124.99866 -0.30732615 -1.3134343 -0.52610429 0.91756017 -124.99866 0 1096400 -124.99866 -124.99866 0.015284947 0.010094207 0.019614886 0.016145747 -124.99866 0 1096500 -124.99866 -124.99866 4.4143847e-05 0.00036656152 -0.0002174363 -1.6693683e-05 -124.99866 0 1096600 -124.99866 -124.99866 -1.1578596e-06 -6.273416e-06 -4.0142517e-06 6.8140887e-06 -124.99866 0 1096660 -124.99866 -124.99866 -5.70366e-08 1.0168802e-07 -1.6448388e-07 -1.0831394e-07 -124.99866 0 Loop time of 1.40389 on 1 procs for 635 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.99709798 -124.998657049 -124.998657049 Force two-norm initial, final = 0.573829 5.69087e-10 Force max component initial, final = 0.560644 4.07514e-10 Final line search alpha, max atom move = 1 4.07514e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 80.05 Neigh | 0.065345 | 0.065345 | 0.065345 | 0.0 | 4.65 Comm | 0.059255 | 0.059255 | 0.059255 | 0.0 | 4.22 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.05 Other | | 0.1547 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 71 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 : 1096660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096660 -124.97723 -124.97723 46.431455 -15.348583 0.1440944 154.49885 -124.97723 0 1096700 -124.97793 -124.97793 -0.66896794 -2.1903995 -15.812104 15.9956 -124.97793 0 1096800 -124.97798 -124.97798 -0.063945355 -0.70598615 -0.49564389 1.009794 -124.97798 0 1096900 -124.97798 -124.97798 0.15192213 0.023100202 0.015364526 0.41730166 -124.97798 0 1097000 -124.97798 -124.97798 0.14793764 0.32093107 0.087234185 0.035647649 -124.97798 0 1097100 -124.97798 -124.97798 -0.10366478 -0.038327593 -0.16077935 -0.11188738 -124.97798 0 1097200 -124.97798 -124.97798 -0.00036063269 0.005770953 0.026671574 -0.033524425 -124.97798 0 1097300 -124.97798 -124.97798 0.010671124 0.014176051 0.025943338 -0.008106016 -124.97798 0 1097400 -124.97798 -124.97798 0.0041446115 0.010747399 -0.0053240053 0.0070104406 -124.97798 0 1097500 -124.97798 -124.97798 -0.00036356281 -0.001842773 0.0011892193 -0.00043713473 -124.97798 0 1097600 -124.97798 -124.97798 -0.00046166453 -0.0014487999 0.00058678683 -0.00052298055 -124.97798 0 1097646 -124.97798 -124.97798 -0.00086143798 -0.00041137007 -0.00099540872 -0.0011775351 -124.97798 0 Loop time of 2.24283 on 1 procs for 986 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 = -124.977230395 -124.977979362 -124.977979362 Force two-norm initial, final = 0.392538 3.9801e-06 Force max component initial, final = 0.382786 2.91747e-06 Final line search alpha, max atom move = 1 2.91747e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 76.35 Neigh | 0.20698 | 0.20698 | 0.20698 | 0.0 | 9.23 Comm | 0.084319 | 0.084319 | 0.084319 | 0.0 | 3.76 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.05 Other | | 0.2376 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1097646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097646 -124.9659 -124.9659 25.690852 -8.7104535 -1.1209878 86.903997 -124.9659 0 1097700 -124.96613 -124.96613 -0.10236339 0.2887832 -1.0513478 0.45547442 -124.96613 0 1097800 -124.96614 -124.96614 -0.68030682 -1.5674297 -0.20558504 -0.26790567 -124.96614 0 1097900 -124.96614 -124.96614 0.12776282 0.42537014 0.33641032 -0.37849201 -124.96614 0 1098000 -124.96614 -124.96614 0.072586378 0.04865406 0.08607749 0.083027585 -124.96614 0 1098100 -124.96614 -124.96614 0.0033554622 -0.02545154 0.029811165 0.0057067617 -124.96614 0 1098200 -124.96614 -124.96614 0.0063785981 -0.0030229321 0.0022894841 0.019869242 -124.96614 0 1098300 -124.96614 -124.96614 0.0020342532 0.00025736021 0.004684057 0.0011613425 -124.96614 0 1098400 -124.96614 -124.96614 6.9769891e-06 -4.2656295e-06 -5.1037216e-06 3.0300318e-05 -124.96614 0 1098410 -124.96614 -124.96614 -7.1364308e-06 5.7489344e-06 -1.9237899e-05 -7.9203279e-06 -124.96614 0 Loop time of 1.5366 on 1 procs for 764 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -124.965895068 -124.966140288 -124.966140288 Force two-norm initial, final = 0.220953 1.65304e-07 Force max component initial, final = 0.215349 4.76757e-08 Final line search alpha, max atom move = 0.5 2.38379e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 77.64 Neigh | 0.10532 | 0.10532 | 0.10532 | 0.0 | 6.85 Comm | 0.065169 | 0.065169 | 0.065169 | 0.0 | 4.24 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.06 Other | | 0.1719 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1098410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098410 -124.96287 -124.96287 8.2799204 0.62381679 -0.78449168 25.000436 -124.96287 0 1098500 -124.96289 -124.96289 0.49539487 0.40630923 1.1371455 -0.057270165 -124.96289 0 1098600 -124.96289 -124.96289 0.092535564 0.086507945 0.065824577 0.12527417 -124.96289 0 1098700 -124.96289 -124.96289 0.059026149 -0.0005244088 0.1892203 -0.011617448 -124.96289 0 1098800 -124.96289 -124.96289 0.19973348 0.1899155 -0.02234776 0.43163269 -124.96289 0 1098900 -124.96289 -124.96289 0.0091613208 0.017621255 0.012412974 -0.0025502668 -124.96289 0 1099000 -124.96289 -124.96289 0.0060909118 0.012760003 0.0096297534 -0.0041170212 -124.96289 0 1099083 -124.96289 -124.96289 -0.0022856393 -0.0015987074 -0.00090594783 -0.0043522627 -124.96289 0 Loop time of 1.26066 on 1 procs for 673 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 = -124.96286949 -124.962889075 -124.962889075 Force two-norm initial, final = 0.0632046 1.18533e-05 Force max component initial, final = 0.061957 1.0786e-05 Final line search alpha, max atom move = 1 1.0786e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 84.27 Neigh | 0.011928 | 0.011928 | 0.011928 | 0.0 | 0.95 Comm | 0.041265 | 0.041265 | 0.041265 | 0.0 | 3.27 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1441 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 1099083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099083 -124.96808 -124.96808 -11.799319 3.3261569 -0.19057991 -38.533534 -124.96808 0 1099100 -124.96812 -124.96812 -0.66170292 -0.80218481 -1.1423931 -0.040530838 -124.96812 0 1099200 -124.96812 -124.96812 -0.22127893 -0.13981439 -0.67127992 0.14725753 -124.96812 0 1099300 -124.96812 -124.96812 -0.19082504 -0.10212419 -0.34431284 -0.1260381 -124.96812 0 1099400 -124.96812 -124.96812 -0.2366995 -0.046924551 -0.34650578 -0.31666816 -124.96812 0 1099500 -124.96812 -124.96812 0.06053644 0.053301975 0.12348284 0.004824503 -124.96812 0 1099600 -124.96812 -124.96812 0.046261062 0.11785227 0.10359952 -0.082668607 -124.96812 0 1099700 -124.96812 -124.96812 0.016185485 0.010225024 0.055526259 -0.017194827 -124.96812 0 1099800 -124.96812 -124.96812 0.00071724638 0.03078746 0.015204664 -0.043840385 -124.96812 0 1099900 -124.96812 -124.96812 -3.6739382e-05 2.5025017e-05 -6.8627254e-05 -6.6615909e-05 -124.96812 0 1100000 -124.96812 -124.96812 -1.305737e-07 1.9423713e-08 -5.1648004e-07 1.0533522e-07 -124.96812 0 1100100 -124.96812 -124.96812 -4.3343794e-08 -1.2039947e-08 -9.2054975e-08 -2.593646e-08 -124.96812 0 1100163 -124.96812 -124.96812 4.0255807e-10 4.0056085e-10 -2.3444371e-10 1.0415571e-09 -124.96812 0 Loop time of 1.95972 on 1 procs for 1080 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 = -124.96807539 -124.96812374 -124.96812374 Force two-norm initial, final = 0.0977543 3.30142e-12 Force max component initial, final = 0.0954981 2.5813e-12 Final line search alpha, max atom move = 1 2.5813e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6349 | 1.6349 | 1.6349 | 0.0 | 83.43 Neigh | 0.042544 | 0.042544 | 0.042544 | 0.0 | 2.17 Comm | 0.070556 | 0.070556 | 0.070556 | 0.0 | 3.60 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.07 Other | | 0.2101 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1100163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100163 -124.98159 -124.98159 -30.670947 8.5943947 -1.7978513 -98.809386 -124.98159 0 1100200 -124.98189 -124.98189 -4.6258857 2.1083291 -12.775259 -3.210727 -124.98189 0 1100300 -124.98192 -124.98192 0.73528373 1.7656092 -0.077715821 0.51795778 -124.98192 0 1100400 -124.98192 -124.98192 0.096068636 0.24936848 -0.1600662 0.19890362 -124.98192 0 1100500 -124.98192 -124.98192 0.015804419 -0.0078526781 0.046240059 0.0090258762 -124.98192 0 1100600 -124.98192 -124.98192 -0.00046063144 -0.00052179191 -0.0003309932 -0.00052910921 -124.98192 0 1100636 -124.98192 -124.98192 -1.1077892e-05 -3.3174251e-05 -0.00010022485 0.00010016542 -124.98192 0 Loop time of 1.05216 on 1 procs for 473 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 = -124.981593887 -124.981923933 -124.981923933 Force two-norm initial, final = 0.250836 8.10376e-07 Force max component initial, final = 0.24487 2.48352e-07 Final line search alpha, max atom move = 1 2.48352e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66781 | 0.66781 | 0.66781 | 0.0 | 63.47 Neigh | 0.24931 | 0.24931 | 0.24931 | 0.0 | 23.70 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 2.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.1039 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1100636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100636 -125.00374 -125.00374 -48.208599 13.63747 0.26866997 -158.53194 -125.00374 0 1100700 -125.00458 -125.00458 -0.49769027 -0.70647288 -0.68532028 -0.10127766 -125.00458 0 1100800 -125.00461 -125.00461 0.45703969 0.21716181 0.64540765 0.50854963 -125.00461 0 1100900 -125.00461 -125.00461 0.0094778889 -0.022244251 -0.0091258086 0.059803726 -125.00461 0 1101000 -125.00461 -125.00461 5.0238592e-05 -0.00019603587 -0.00011076191 0.00045751356 -125.00461 0 1101100 -125.00461 -125.00461 -4.5241849e-07 -1.8089484e-07 -6.566585e-07 -5.1970214e-07 -125.00461 0 1101200 -125.00461 -125.00461 -2.1527771e-08 -9.1302887e-09 -4.5034194e-08 -1.0418832e-08 -125.00461 0 1101226 -125.00461 -125.00461 4.9099834e-09 1.2635294e-08 6.7710245e-09 -4.6763684e-09 -125.00461 0 Loop time of 0.97899 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.003742234 -125.004605567 -125.004605567 Force two-norm initial, final = 0.402317 4.14923e-11 Force max component initial, final = 0.39283 3.13032e-11 Final line search alpha, max atom move = 1 3.13032e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76494 | 0.76494 | 0.76494 | 0.0 | 78.14 Neigh | 0.071306 | 0.071306 | 0.071306 | 0.0 | 7.28 Comm | 0.038391 | 0.038391 | 0.038391 | 0.0 | 3.92 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.07 Other | | 0.1035 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101226 -125.0348 -125.0348 -69.381116 16.133542 -3.6932131 -220.58368 -125.0348 0 1101300 -125.03642 -125.03642 -3.5457402 -1.1875083 -6.6160999 -2.8336123 -125.03642 0 1101400 -125.03648 -125.03648 0.44563095 0.47395384 -0.0091831432 0.87212216 -125.03648 0 1101500 -125.03648 -125.03648 -0.47739236 -0.68716268 -0.19631602 -0.54869839 -125.03648 0 1101600 -125.03648 -125.03648 0.023380883 0.2618084 -0.17616079 -0.015504962 -125.03648 0 1101700 -125.03648 -125.03648 0.053248835 0.015845425 0.080196606 0.063704474 -125.03648 0 1101800 -125.03648 -125.03648 -0.019473126 -0.012085941 -0.038706655 -0.0076267812 -125.03648 0 1101900 -125.03648 -125.03648 0.0028127463 0.058405556 -0.049376625 -0.00059069258 -125.03648 0 1102000 -125.03648 -125.03648 -0.00044052162 -0.00037493573 -0.00033278274 -0.00061384641 -125.03648 0 1102100 -125.03648 -125.03648 -1.2415776e-07 4.8991946e-08 3.4200471e-06 -3.8415124e-06 -125.03648 0 1102200 -125.03648 -125.03648 8.4602977e-10 8.4662561e-09 3.1837808e-09 -9.1119475e-09 -125.03648 0 1102275 -125.03648 -125.03648 -4.1998321e-09 -4.5635178e-09 -3.5091396e-09 -4.526839e-09 -125.03648 0 Loop time of 1.68 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.034803585 -125.036480959 -125.036480959 Force two-norm initial, final = 0.559042 2.02242e-11 Force max component initial, final = 0.54649 1.13028e-11 Final line search alpha, max atom move = 1 1.13028e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 79.33 Neigh | 0.10425 | 0.10425 | 0.10425 | 0.0 | 6.21 Comm | 0.064312 | 0.064312 | 0.064312 | 0.0 | 3.83 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.07 Other | | 0.1772 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 92 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 : 1102275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102275 -125.07524 -125.07524 -86.568551 20.51565 -1.9171387 -278.30416 -125.07524 0 1102300 -125.07767 -125.07767 13.48057 18.275283 -8.1647518 30.331179 -125.07767 0 1102400 -125.07796 -125.07796 -0.78718179 -0.9827144 -0.26201111 -1.1168199 -125.07796 0 1102500 -125.07798 -125.07798 0.015344471 0.33189179 -0.31288313 0.027024755 -125.07798 0 1102600 -125.07798 -125.07798 -0.083398548 -0.095187079 -0.14074078 -0.014267786 -125.07798 0 1102700 -125.07798 -125.07798 -0.084553557 -0.07026704 -0.089510237 -0.093883395 -125.07798 0 1102800 -125.07798 -125.07798 -0.0022967032 -0.020778221 0.0023613463 0.011526766 -125.07798 0 1102900 -125.07798 -125.07798 -4.1906835e-05 1.2857145e-05 -4.6882754e-05 -9.1694896e-05 -125.07798 0 1103000 -125.07798 -125.07798 -4.1397501e-09 2.0733997e-09 1.2339072e-08 -2.6831722e-08 -125.07798 0 1103100 -125.07798 -125.07798 1.1516545e-08 1.9918138e-08 6.4756653e-09 8.1558314e-09 -125.07798 0 1103200 -125.07798 -125.07798 -1.0987906e-08 -1.4841849e-08 -6.2053774e-09 -1.1916492e-08 -125.07798 0 1103236 -125.07798 -125.07798 -6.2774756e-10 -7.1495865e-10 -1.0470968e-09 -1.2118723e-10 -125.07798 0 Loop time of 1.82256 on 1 procs for 961 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 = -125.075236525 -125.077975656 -125.077975656 Force two-norm initial, final = 0.705364 1.10551e-11 Force max component initial, final = 0.689312 2.59273e-12 Final line search alpha, max atom move = 1 2.59273e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 70.50 Neigh | 0.32189 | 0.32189 | 0.32189 | 0.0 | 17.66 Comm | 0.076011 | 0.076011 | 0.076011 | 0.0 | 4.17 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.06 Other | | 0.1385 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103236 -125.12559 -125.12559 -105.58815 20.654925 -0.67482172 -336.74456 -125.12559 0 1103300 -125.12953 -125.12953 8.6047451 13.312141 17.240021 -4.7379266 -125.12953 0 1103400 -125.12968 -125.12968 -0.02654837 -1.4411481 -0.68204804 2.043551 -125.12968 0 1103500 -125.12968 -125.12968 -0.48002207 -0.51731738 -0.2233133 -0.69943552 -125.12968 0 1103600 -125.12968 -125.12968 -0.0043303482 -0.031840207 -0.0039452346 0.022794397 -125.12968 0 1103700 -125.12968 -125.12968 0.00033780453 0.00032470722 0.001750765 -0.0010620586 -125.12968 0 1103800 -125.12968 -125.12968 -8.8906705e-06 -1.5072683e-07 -0.00012244651 9.5925225e-05 -125.12968 0 1103900 -125.12968 -125.12968 -2.5492429e-07 -5.0676923e-07 -1.6844071e-06 1.4264035e-06 -125.12968 0 1103929 -125.12968 -125.12968 1.5749694e-06 6.8907047e-07 2.4844231e-06 1.5514145e-06 -125.12968 0 Loop time of 1.59235 on 1 procs for 693 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 = -125.12558833 -125.129680639 -125.129680639 Force two-norm initial, final = 0.852724 7.55109e-09 Force max component initial, final = 0.833788 6.14933e-09 Final line search alpha, max atom move = 1 6.14933e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 72.79 Neigh | 0.25195 | 0.25195 | 0.25195 | 0.0 | 15.82 Comm | 0.057632 | 0.057632 | 0.057632 | 0.0 | 3.62 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.05 Other | | 0.1227 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 160 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103929 -125.18644 -125.18644 -124.30576 20.252924 -0.22606347 -392.94414 -125.18644 0 1104000 -125.19198 -125.19198 -15.275361 -11.742421 4.9142859 -38.997948 -125.19198 0 1104100 -125.19215 -125.19215 0.92079922 -1.4468676 -0.76516783 4.9744331 -125.19215 0 1104200 -125.19215 -125.19215 0.45982978 0.48287059 0.5804584 0.31616035 -125.19215 0 1104300 -125.19215 -125.19215 0.13393669 0.67127872 -0.17695017 -0.092518481 -125.19215 0 1104400 -125.19215 -125.19215 0.15065603 0.2113512 0.45863457 -0.21801768 -125.19215 0 1104500 -125.19215 -125.19215 0.14933743 0.33832485 -0.078704915 0.18839237 -125.19215 0 1104600 -125.19215 -125.19215 0.03795763 0.13106999 -0.038954125 0.021757023 -125.19215 0 1104700 -125.19215 -125.19215 0.010028487 0.0071962528 0.021322281 0.0015669282 -125.19215 0 1104800 -125.19215 -125.19215 0.0041131091 0.0014745466 0.0030818436 0.007782937 -125.19215 0 1104900 -125.19215 -125.19215 1.1356217e-07 1.0310898e-06 -6.8288267e-07 -7.5205626e-09 -125.19215 0 1104976 -125.19215 -125.19215 1.4780464e-09 4.1604362e-09 -4.197752e-09 4.471455e-09 -125.19215 0 Loop time of 1.82313 on 1 procs for 1047 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 = -125.18643818 -125.192148207 -125.192148207 Force two-norm initial, final = 0.994552 1.81097e-10 Force max component initial, final = 0.972556 3.28415e-11 Final line search alpha, max atom move = 1 3.28415e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 81.36 Neigh | 0.10297 | 0.10297 | 0.10297 | 0.0 | 5.65 Comm | 0.059509 | 0.059509 | 0.059509 | 0.0 | 3.26 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.176 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 106 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 : 1104976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104976 -125.25824 -125.25824 -144.05301 15.036275 0.35061493 -447.54591 -125.25824 0 1105000 -125.26486 -125.26486 23.053011 -6.6233967 49.867719 25.91471 -125.26486 0 1105100 -125.26578 -125.26578 12.982507 0.31760784 22.795882 15.83403 -125.26578 0 1105200 -125.26581 -125.26581 -0.77403481 -0.58556793 1.0051288 -2.7416653 -125.26581 0 1105300 -125.26581 -125.26581 -0.26097965 -0.26230303 -0.50343431 -0.017201622 -125.26581 0 1105400 -125.26581 -125.26581 -0.12380771 -0.049675803 -0.20445983 -0.11728749 -125.26581 0 1105500 -125.26581 -125.26581 -0.01796345 0.14583572 -0.055738038 -0.14398803 -125.26581 0 1105600 -125.26581 -125.26581 0.0066692234 -0.0029864414 0.017908196 0.0050859153 -125.26581 0 1105700 -125.26581 -125.26581 -0.0012495539 -0.0014630581 -0.0014682568 -0.00081734685 -125.26581 0 1105800 -125.26581 -125.26581 -6.6468785e-05 -0.0010922705 0.0017678075 -0.00087494337 -125.26581 0 1105900 -125.26581 -125.26581 -0.00011622804 0.00026149085 -0.00092645372 0.00031627875 -125.26581 0 1106000 -125.26581 -125.26581 -0.00052495532 -0.00084214629 -0.00072405976 -8.6599206e-06 -125.26581 0 1106100 -125.26581 -125.26581 -0.00019788686 -0.00018960101 -0.00019642462 -0.00020763494 -125.26581 0 1106200 -125.26581 -125.26581 2.5065195e-07 4.640849e-07 8.6999744e-10 2.8700095e-07 -125.26581 0 1106224 -125.26581 -125.26581 1.6136365e-09 -7.7430244e-09 -4.4329482e-09 1.7016882e-08 -125.26581 0 Loop time of 2.60386 on 1 procs for 1248 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 = -125.258235458 -125.265812452 -125.265812452 Force two-norm initial, final = 1.1319 4.84399e-11 Force max component initial, final = 1.10719 4.20987e-11 Final line search alpha, max atom move = 1 4.20987e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9654 | 1.9654 | 1.9654 | 0.0 | 75.48 Neigh | 0.32815 | 0.32815 | 0.32815 | 0.0 | 12.60 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 4.35 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.05 Other | | 0.1953 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 172 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106224 -125.34116 -125.34116 -163.78232 6.7100466 2.8517782 -500.90878 -125.34116 0 1106300 -125.35046 -125.35046 1.864775 2.1480285 1.588832 1.8574643 -125.35046 0 1106400 -125.35077 -125.35077 -0.17589285 -0.15823896 -0.16814489 -0.2012947 -125.35077 0 1106500 -125.35077 -125.35077 -0.20118155 0.34233532 -1.0101321 0.064252122 -125.35077 0 1106600 -125.35077 -125.35077 -0.12803484 0.051253816 -0.15952814 -0.2758302 -125.35077 0 1106700 -125.35077 -125.35077 -0.032442872 -0.07057943 -0.02410366 -0.0026455248 -125.35077 0 1106800 -125.35077 -125.35077 -0.00092275071 0.00028485514 -0.0027291209 -0.00032398639 -125.35077 0 1106900 -125.35077 -125.35077 -0.00018978691 -0.00023434015 0.00023384207 -0.00056886265 -125.35077 0 1107000 -125.35077 -125.35077 -2.4958755e-08 -3.167036e-08 -3.5805719e-08 -7.4001856e-09 -125.35077 0 1107100 -125.35077 -125.35077 2.8085677e-08 2.5630174e-08 2.4423831e-08 3.4203025e-08 -125.35077 0 1107200 -125.35077 -125.35077 2.9124789e-09 3.7791378e-09 2.7335066e-09 2.2247923e-09 -125.35077 0 1107208 -125.35077 -125.35077 -1.3045873e-10 -1.0410497e-09 -1.7039715e-09 2.353645e-09 -125.35077 0 Loop time of 2.10727 on 1 procs for 984 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 = -125.341158588 -125.350771436 -125.350771436 Force two-norm initial, final = 1.26592 8.82789e-12 Force max component initial, final = 1.23855 5.81979e-12 Final line search alpha, max atom move = 1 5.81979e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5192 | 1.5192 | 1.5192 | 0.0 | 72.09 Neigh | 0.26454 | 0.26454 | 0.26454 | 0.0 | 12.55 Comm | 0.099068 | 0.099068 | 0.099068 | 0.0 | 4.70 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.06 Other | | 0.223 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107208 -125.43469 -125.43469 -178.1097 -4.5955623 7.2417586 -536.97529 -125.43469 0 1107300 -125.44601 -125.44601 -0.097267045 0.51208178 -4.0094977 3.2056147 -125.44601 0 1107400 -125.44614 -125.44614 -0.45381549 2.2779168 -2.5211839 -1.1181793 -125.44614 0 1107500 -125.44614 -125.44614 1.0199687 1.1411225 -0.88060512 2.7993887 -125.44614 0 1107600 -125.44615 -125.44615 -0.05050428 0.021218245 -0.12503143 -0.047699654 -125.44615 0 1107700 -125.44615 -125.44615 -0.064144547 -0.039893234 0.036689504 -0.18922991 -125.44615 0 1107800 -125.44615 -125.44615 -0.063257897 0.096512169 -0.13316116 -0.1531247 -125.44615 0 1107900 -125.44615 -125.44615 -0.15565608 -0.20495973 -0.044793202 -0.21721531 -125.44615 0 1108000 -125.44615 -125.44615 0.26204423 0.36938082 0.28615744 0.13059444 -125.44615 0 1108100 -125.44615 -125.44615 0.01160167 -0.003639815 -0.021060449 0.059505275 -125.44615 0 1108200 -125.44615 -125.44615 -0.00030046329 -0.0084886001 0.003675256 0.0039119542 -125.44615 0 1108300 -125.44615 -125.44615 -0.0024461205 -0.0097060309 -0.00050406143 0.0028717309 -125.44615 0 1108400 -125.44615 -125.44615 -1.8892709e-07 9.2235398e-07 1.1604827e-06 -2.6496179e-06 -125.44615 0 1108500 -125.44615 -125.44615 -2.4945699e-08 -2.9154562e-08 -1.4823733e-08 -3.0858802e-08 -125.44615 0 1108572 -125.44615 -125.44615 -2.4252448e-08 -1.6125207e-08 -3.1173652e-08 -2.5458484e-08 -125.44615 0 Loop time of 3.39463 on 1 procs for 1364 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 = -125.434691478 -125.446146958 -125.446146958 Force two-norm initial, final = 1.35766 1.09063e-10 Force max component initial, final = 1.32696 7.69925e-11 Final line search alpha, max atom move = 1 7.69925e-11 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6363 | 2.6363 | 2.6363 | 0.0 | 77.66 Neigh | 0.29404 | 0.29404 | 0.29404 | 0.0 | 8.66 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 3.52 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.05 Other | | 0.343 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108572 -125.53667 -125.53667 -189.43999 -21.991077 14.635023 -560.96393 -125.53667 0 1108600 -125.54823 -125.54823 4.1440111 -11.175053 31.339344 -7.7322579 -125.54823 0 1108700 -125.54943 -125.54943 -9.2575043 -21.441388 -9.7064507 3.3753264 -125.54943 0 1108800 -125.54947 -125.54947 1.9080688 4.5632165 -3.5102222 4.6712122 -125.54947 0 1108900 -125.54948 -125.54948 0.25798579 0.17567779 0.80325938 -0.2049798 -125.54948 0 1109000 -125.54948 -125.54948 0.015026125 -0.0099667423 0.027666133 0.027378985 -125.54948 0 1109100 -125.54948 -125.54948 -0.0066193456 0.048532457 -0.084138466 0.015747972 -125.54948 0 1109200 -125.54948 -125.54948 0.0039261575 -0.0017910018 0.0035655972 0.010003877 -125.54948 0 1109300 -125.54948 -125.54948 4.6404568e-05 -6.0937645e-05 0.00044671548 -0.00024656413 -125.54948 0 1109400 -125.54948 -125.54948 1.9711442e-05 -2.49978e-05 3.9522088e-06 8.0179917e-05 -125.54948 0 1109430 -125.54948 -125.54948 3.3112802e-07 2.2111427e-06 6.101683e-06 -7.3194417e-06 -125.54948 0 Loop time of 1.49797 on 1 procs for 858 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 = -125.536669229 -125.54947932 -125.54947932 Force two-norm initial, final = 1.41984 2.59843e-08 Force max component initial, final = 1.38538 1.80776e-08 Final line search alpha, max atom move = 1 1.80776e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 74.65 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 11.06 Comm | 0.056792 | 0.056792 | 0.056792 | 0.0 | 3.79 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.1561 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109430 -125.64272 -125.64272 -194.14024 -45.359029 23.698231 -560.75993 -125.64272 0 1109500 -125.65514 -125.65514 -66.727139 -87.061564 -80.169076 -32.950778 -125.65514 0 1109600 -125.65572 -125.65572 0.68599923 -0.30715148 0.19968116 2.165468 -125.65572 0 1109700 -125.65573 -125.65573 0.17816024 0.035341238 0.17691033 0.32222914 -125.65573 0 1109800 -125.65574 -125.65574 -0.2491858 0.0048085982 -0.17529054 -0.57707546 -125.65574 0 1109900 -125.65574 -125.65574 -0.071420587 -0.13667966 0.040128918 -0.11771102 -125.65574 0 1110000 -125.65574 -125.65574 -0.021841748 -0.061566989 -0.017183115 0.013224861 -125.65574 0 1110100 -125.65574 -125.65574 -0.0077845652 0.0044993944 -0.012740501 -0.015112589 -125.65574 0 1110170 -125.65574 -125.65574 4.5397466e-05 5.114478e-05 3.7119034e-05 4.7928583e-05 -125.65574 0 Loop time of 1.45836 on 1 procs for 740 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 = -125.64272388 -125.655735811 -125.655735811 Force two-norm initial, final = 1.42354 1.76871e-06 Force max component initial, final = 1.38399 3.41148e-07 Final line search alpha, max atom move = 1 3.41148e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 69.95 Neigh | 0.21491 | 0.21491 | 0.21491 | 0.0 | 14.74 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 3.63 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1693 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110170 -125.74496 -125.74496 -181.951 -72.866212 44.524517 -517.5113 -125.74496 0 1110200 -125.75519 -125.75519 -8.8636577 -8.9630596 -25.646711 8.0187976 -125.75519 0 1110300 -125.75618 -125.75618 -10.814619 -5.0784251 3.5204863 -30.885917 -125.75618 0 1110400 -125.75632 -125.75632 -1.2143245 0.17974587 -1.52706 -2.2956594 -125.75632 0 1110500 -125.75632 -125.75632 0.32709191 1.5704632 1.1107969 -1.6999844 -125.75632 0 1110600 -125.75632 -125.75632 0.049101943 0.036277102 -0.00068479293 0.11171352 -125.75632 0 1110700 -125.75632 -125.75632 0.00035823866 0.00068473825 8.062216e-05 0.00030935558 -125.75632 0 1110800 -125.75632 -125.75632 6.9065434e-05 -0.00048496015 0.00056176272 0.00013039374 -125.75632 0 1110900 -125.75632 -125.75632 0.0001541359 0.00017365308 0.00014145355 0.00014730107 -125.75632 0 1111000 -125.75632 -125.75632 1.1432481e-09 1.4664847e-09 9.0287969e-10 1.0603799e-09 -125.75632 0 1111067 -125.75632 -125.75632 -6.7335126e-10 -5.0150924e-10 -5.2857045e-10 -9.8997408e-10 -125.75632 0 Loop time of 1.93004 on 1 procs for 897 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 = -125.744963994 -125.756321786 -125.756321786 Force two-norm initial, final = 1.32593 4.89168e-12 Force max component initial, final = 1.27646 2.4421e-12 Final line search alpha, max atom move = 1 2.4421e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4472 | 1.4472 | 1.4472 | 0.0 | 74.99 Neigh | 0.19656 | 0.19656 | 0.19656 | 0.0 | 10.18 Comm | 0.09195 | 0.09195 | 0.09195 | 0.0 | 4.76 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.05 Other | | 0.1931 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111067 -125.83201 -125.83201 -156.01942 -103.79592 66.84784 -431.11017 -125.83201 0 1111100 -125.83904 -125.83904 18.426947 20.220912 38.899341 -3.8394109 -125.83904 0 1111200 -125.83963 -125.83963 22.309837 16.326904 31.649007 18.953599 -125.83963 0 1111300 -125.8397 -125.8397 -0.65003383 -0.14139245 -1.8000803 -0.0086287719 -125.8397 0 1111400 -125.83971 -125.83971 -0.14382081 0.28189278 -0.59889815 -0.11445705 -125.83971 0 1111500 -125.83971 -125.83971 0.073845318 0.032971063 0.16216695 0.026397944 -125.83971 0 1111600 -125.83971 -125.83971 -0.002715021 0.0078124918 -0.0052320932 -0.010725462 -125.83971 0 1111671 -125.83971 -125.83971 -0.0032218115 0.0096072364 -0.011348386 -0.0079242852 -125.83971 0 Loop time of 1.11192 on 1 procs for 604 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 = -125.832009894 -125.839705961 -125.839705961 Force two-norm initial, final = 1.13187 4.64439e-05 Force max component initial, final = 1.06276 2.79596e-05 Final line search alpha, max atom move = 1 2.79596e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79609 | 0.79609 | 0.79609 | 0.0 | 71.60 Neigh | 0.16793 | 0.16793 | 0.16793 | 0.0 | 15.10 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 3.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.06 Other | | 0.1051 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111671 -125.89113 -125.89113 -108.70256 -136.37695 97.233739 -286.96447 -125.89113 0 1111700 -125.89422 -125.89422 -17.958583 20.225832 -44.573407 -29.528174 -125.89422 0 1111800 -125.89448 -125.89448 -1.4597717 -0.82682583 0.048039591 -3.6005288 -125.89448 0 1111900 -125.8945 -125.8945 -0.46026102 0.46668315 -1.0989485 -0.74851768 -125.8945 0 1112000 -125.8945 -125.8945 0.11939837 0.17060418 0.10971843 0.0778725 -125.8945 0 1112100 -125.8945 -125.8945 -0.011133189 -0.015016227 -0.00018985154 -0.018193488 -125.8945 0 1112150 -125.8945 -125.8945 -0.001250466 -0.00087879592 -0.0014692471 -0.0014033548 -125.8945 0 Loop time of 0.878659 on 1 procs for 479 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 = -125.891133147 -125.894502031 -125.894502031 Force two-norm initial, final = 0.834785 6.16233e-06 Force max component initial, final = 0.707104 3.61851e-06 Final line search alpha, max atom move = 1 3.61851e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63471 | 0.63471 | 0.63471 | 0.0 | 72.24 Neigh | 0.12629 | 0.12629 | 0.12629 | 0.0 | 14.37 Comm | 0.04765 | 0.04765 | 0.04765 | 0.0 | 5.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.06 Other | | 0.06936 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112150 -125.9143 -125.9143 -39.528988 -140.2067 127.2178 -105.59806 -125.9143 0 1112200 -125.91482 -125.91482 2.5626801 -0.12622005 9.6403932 -1.826133 -125.91482 0 1112300 -125.91483 -125.91483 -1.1175279 0.33267368 -0.99816082 -2.6870965 -125.91483 0 1112400 -125.91483 -125.91483 -0.060174408 0.30986883 0.10846699 -0.59885905 -125.91483 0 1112500 -125.91483 -125.91483 -0.0059963795 -0.043491539 0.012894673 0.012607727 -125.91483 0 1112600 -125.91483 -125.91483 -4.0069063e-05 -4.3149768e-05 -4.7954342e-05 -2.910308e-05 -125.91483 0 1112700 -125.91483 -125.91483 -6.628636e-07 5.8673338e-07 -2.1103707e-07 -2.3642871e-06 -125.91483 0 1112800 -125.91483 -125.91483 6.3008863e-09 1.2769041e-08 5.258967e-09 8.7465086e-10 -125.91483 0 1112832 -125.91483 -125.91483 2.709046e-08 2.5319846e-08 2.6318637e-08 2.9632896e-08 -125.91483 0 Loop time of 1.0731 on 1 procs for 682 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 = -125.914304199 -125.914833544 -125.914833544 Force two-norm initial, final = 0.537551 1.16206e-10 Force max component initial, final = 0.345382 7.29996e-11 Final line search alpha, max atom move = 1 7.29996e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87333 | 0.87333 | 0.87333 | 0.0 | 81.38 Neigh | 0.056704 | 0.056704 | 0.056704 | 0.0 | 5.28 Comm | 0.035252 | 0.035252 | 0.035252 | 0.0 | 3.29 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.107 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 1112832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112832 -125.90372 -125.90372 21.982726 -138.96305 145.41895 59.492278 -125.90372 0 1112900 -125.90395 -125.90395 -0.22243872 -0.17193003 -0.18136853 -0.31401759 -125.90395 0 1113000 -125.90395 -125.90395 -0.041472454 -0.047092736 -0.035296613 -0.042028014 -125.90395 0 1113100 -125.90395 -125.90395 -0.0017153083 -0.0014208481 -0.0016108857 -0.0021141911 -125.90395 0 1113200 -125.90395 -125.90395 1.2924488e-05 -6.8618783e-05 -8.1569466e-05 0.00018896171 -125.90395 0 1113300 -125.90395 -125.90395 -2.6523406e-09 2.6663027e-08 4.4027811e-08 -7.8647859e-08 -125.90395 0 1113364 -125.90395 -125.90395 2.2391046e-09 2.3454856e-09 1.7280937e-09 2.6437345e-09 -125.90395 0 Loop time of 0.783686 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.903724031 -125.903951705 -125.903951705 Force two-norm initial, final = 0.517825 1.09368e-11 Force max component initial, final = 0.358187 6.51176e-12 Final line search alpha, max atom move = 1 6.51176e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63692 | 0.63692 | 0.63692 | 0.0 | 81.27 Neigh | 0.035588 | 0.035588 | 0.035588 | 0.0 | 4.54 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 3.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.0811 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 1113364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113364 -125.87053 -125.87053 67.157243 -125.34048 148.98388 177.82832 -125.87053 0 1113400 -125.87166 -125.87166 -11.261813 7.0752433 -38.828708 -2.0319752 -125.87166 0 1113500 -125.87177 -125.87177 0.74939677 -0.7912305 -0.5037109 3.5431317 -125.87177 0 1113600 -125.87178 -125.87178 0.041913601 -0.00030090787 0.00082861976 0.12521309 -125.87178 0 1113700 -125.87178 -125.87178 -0.11031388 -0.32225481 -0.0043891154 -0.0042977221 -125.87178 0 1113800 -125.87178 -125.87178 -0.014359157 -0.018014356 0.10032843 -0.12539155 -125.87178 0 1113900 -125.87178 -125.87178 -0.0016616498 -0.00051695949 0.00050426291 -0.0049722529 -125.87178 0 1114000 -125.87178 -125.87178 -0.0097853888 -0.013807417 -0.012419177 -0.0031295721 -125.87178 0 1114100 -125.87178 -125.87178 -0.00051449575 -0.00049118709 -0.00053736994 -0.00051493021 -125.87178 0 1114200 -125.87178 -125.87178 1.0308286e-07 8.4922704e-06 -1.0770395e-05 2.5873729e-06 -125.87178 0 1114288 -125.87178 -125.87178 -2.2285596e-08 -2.8695041e-08 -1.6497328e-08 -2.1664419e-08 -125.87178 0 Loop time of 1.72494 on 1 procs for 924 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 = -125.870526723 -125.87177677 -125.87177677 Force two-norm initial, final = 0.657781 1.04623e-10 Force max component initial, final = 0.438039 7.07127e-11 Final line search alpha, max atom move = 1 7.07127e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 82.03 Neigh | 0.074646 | 0.074646 | 0.074646 | 0.0 | 4.33 Comm | 0.068019 | 0.068019 | 0.068019 | 0.0 | 3.94 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.06 Other | | 0.166 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114288 -125.82753 -125.82753 94.211394 -101.54325 141.57865 242.59878 -125.82753 0 1114300 -125.82923 -125.82923 14.898177 7.1075263 26.697551 10.889453 -125.82923 0 1114400 -125.82961 -125.82961 -2.840275 0.97274128 -14.449055 4.9554886 -125.82961 0 1114500 -125.82964 -125.82964 -0.57153363 -0.48101826 -0.91161294 -0.32196968 -125.82964 0 1114600 -125.82964 -125.82964 -0.50664624 -0.56205914 -0.48310256 -0.47477702 -125.82964 0 1114700 -125.82965 -125.82965 -0.67609182 -1.6213539 -0.34389532 -0.063026262 -125.82965 0 1114800 -125.82965 -125.82965 -0.21528655 -0.24782845 -0.19822468 -0.19980653 -125.82965 0 1114900 -125.82965 -125.82965 0.0035702575 0.085194345 0.044838393 -0.11932197 -125.82965 0 1115000 -125.82965 -125.82965 -0.27264253 -0.4290813 -0.27924998 -0.10959631 -125.82965 0 1115100 -125.82965 -125.82965 -0.0011589681 0.01418102 -0.011123108 -0.0065348167 -125.82965 0 1115200 -125.82965 -125.82965 -2.2135062e-06 -8.2047787e-06 8.972095e-07 6.6705049e-07 -125.82965 0 1115300 -125.82965 -125.82965 -2.2119098e-07 -5.64279e-07 5.2951971e-07 -6.2881366e-07 -125.82965 0 1115400 -125.82965 -125.82965 -8.1587793e-09 1.8686812e-08 -2.7347962e-08 -1.5815188e-08 -125.82965 0 1115456 -125.82965 -125.82965 -2.3804972e-09 -3.1213638e-09 2.3370109e-09 -6.3571387e-09 -125.82965 0 Loop time of 2.37546 on 1 procs for 1168 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 = -125.827528157 -125.829646713 -125.829646713 Force two-norm initial, final = 0.748727 2.0187e-11 Force max component initial, final = 0.597682 1.5661e-11 Final line search alpha, max atom move = 1 1.5661e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8061 | 1.8061 | 1.8061 | 0.0 | 76.03 Neigh | 0.22129 | 0.22129 | 0.22129 | 0.0 | 9.32 Comm | 0.082333 | 0.082333 | 0.082333 | 0.0 | 3.47 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.06 Other | | 0.264 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115456 -125.78419 -125.78419 97.997604 -84.139954 122.11626 256.01651 -125.78419 0 1115500 -125.7863 -125.7863 -1.0308341 6.5276008 -9.8898496 0.26974641 -125.7863 0 1115600 -125.78644 -125.78644 -0.31593439 0.17933805 0.26575816 -1.3928994 -125.78644 0 1115700 -125.78645 -125.78645 0.18861632 -0.44195276 0.47510068 0.53270106 -125.78645 0 1115800 -125.78645 -125.78645 0.11561964 0.084190413 0.16434433 0.098324176 -125.78645 0 1115900 -125.78645 -125.78645 -0.010300544 0.030309208 -0.024982252 -0.036228589 -125.78645 0 1116000 -125.78645 -125.78645 -0.00075470643 -0.0030453009 0.0018311488 -0.0010499672 -125.78645 0 1116100 -125.78645 -125.78645 -0.00022596183 -0.00027706544 -0.0006254855 0.00022466545 -125.78645 0 1116200 -125.78645 -125.78645 -1.0524574e-06 -1.3010572e-06 -8.3136321e-07 -1.0249516e-06 -125.78645 0 1116267 -125.78645 -125.78645 -6.6344302e-10 -1.7734602e-09 -6.5449357e-10 4.3762473e-10 -125.78645 0 Loop time of 1.54141 on 1 procs for 811 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 = -125.784193818 -125.786448119 -125.786448119 Force two-norm initial, final = 0.742896 5.1689e-12 Force max component initial, final = 0.63088 4.37188e-12 Final line search alpha, max atom move = 1 4.37188e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 76.71 Neigh | 0.10035 | 0.10035 | 0.10035 | 0.0 | 6.51 Comm | 0.071811 | 0.071811 | 0.071811 | 0.0 | 4.66 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.07 Other | | 0.1856 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 1116267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116267 -125.74619 -125.74619 82.867229 -66.775084 95.196711 220.18006 -125.74619 0 1116300 -125.74775 -125.74775 2.0389892 -11.014445 14.967234 2.1641789 -125.74775 0 1116400 -125.74793 -125.74793 -3.2146047 0.22094551 -5.767867 -4.0968927 -125.74793 0 1116500 -125.74793 -125.74793 -0.37231984 -0.23075561 -0.060758478 -0.82544544 -125.74793 0 1116600 -125.74793 -125.74793 0.0015829128 0.0014078081 0.0030749086 0.00026602155 -125.74793 0 1116700 -125.74793 -125.74793 0.0030036028 0.00069622073 0.0065211925 0.001793395 -125.74793 0 1116800 -125.74793 -125.74793 0.00014031365 0.0001556359 0.00016771999 9.7585052e-05 -125.74793 0 1116804 -125.74793 -125.74793 3.8260178e-05 0.00014492902 -6.6226571e-05 3.607809e-05 -125.74793 0 Loop time of 0.936277 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.746187947 -125.747932184 -125.747932184 Force two-norm initial, final = 0.626636 4.03751e-07 Force max component initial, final = 0.542702 3.57332e-07 Final line search alpha, max atom move = 1 3.57332e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71901 | 0.71901 | 0.71901 | 0.0 | 76.79 Neigh | 0.082242 | 0.082242 | 0.082242 | 0.0 | 8.78 Comm | 0.036224 | 0.036224 | 0.036224 | 0.0 | 3.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.07 Other | | 0.09799 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 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 : 1116804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116804 -125.71634 -125.71634 65.525781 -47.831852 70.169908 174.23929 -125.71634 0 1116900 -125.71741 -125.71741 -3.1644386 -10.245893 -1.0543634 1.8069402 -125.71741 0 1117000 -125.71743 -125.71743 -0.42206931 -0.48517289 -0.86704588 0.086010853 -125.71743 0 1117100 -125.71743 -125.71743 -0.032444318 -0.22107205 0.26572155 -0.14198245 -125.71743 0 1117200 -125.71743 -125.71743 -0.18461631 -0.35879356 -0.27296875 0.077913374 -125.71743 0 1117300 -125.71743 -125.71743 -0.1582465 -0.061147693 -0.30109214 -0.11249968 -125.71743 0 1117400 -125.71743 -125.71743 -0.09137209 0.023380187 -0.1142323 -0.18326416 -125.71743 0 1117500 -125.71743 -125.71743 -0.094393643 -0.07874316 -0.091943906 -0.11249386 -125.71743 0 1117600 -125.71743 -125.71743 -3.1352374e-05 2.374087e-05 -4.5884229e-05 -7.1913764e-05 -125.71743 0 1117700 -125.71743 -125.71743 -8.1585523e-07 -9.5443626e-07 -9.7143823e-07 -5.2169122e-07 -125.71743 0 1117800 -125.71743 -125.71743 -4.6948071e-09 -1.1915854e-08 -1.2137266e-08 9.9686991e-09 -125.71743 0 1117838 -125.71743 -125.71743 -1.0557566e-08 -8.9868833e-09 -1.0544202e-08 -1.2141611e-08 -125.71743 0 Loop time of 2.04799 on 1 procs for 1034 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 = -125.716335838 -125.717430495 -125.717430495 Force two-norm initial, final = 0.488111 4.67942e-11 Force max component initial, final = 0.429556 2.99322e-11 Final line search alpha, max atom move = 1 2.99322e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 79.43 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 5.39 Comm | 0.069442 | 0.069442 | 0.069442 | 0.0 | 3.39 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.06 Other | | 0.2399 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 1117838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117838 -125.69642 -125.69642 46.037023 -28.688965 47.113207 119.68683 -125.69642 0 1117900 -125.69691 -125.69691 0.99768543 1.7217955 1.6595813 -0.38832051 -125.69691 0 1118000 -125.69693 -125.69693 0.87438609 1.0628102 0.85476667 0.70558136 -125.69693 0 1118100 -125.69693 -125.69693 -0.013467748 0.0013624953 0.013225296 -0.054991035 -125.69693 0 1118200 -125.69693 -125.69693 0.00031045513 -0.0057339586 0.0041907321 0.0024745919 -125.69693 0 1118300 -125.69693 -125.69693 3.9325986e-06 -1.1592619e-06 7.6479301e-06 5.3091276e-06 -125.69693 0 1118400 -125.69693 -125.69693 -1.4888562e-07 -3.2615006e-07 -5.4585219e-07 4.253454e-07 -125.69693 0 1118443 -125.69693 -125.69693 6.0704709e-08 9.0405494e-08 7.1323043e-09 8.4576329e-08 -125.69693 0 Loop time of 1.15168 on 1 procs for 605 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 = -125.696424878 -125.696930632 -125.696930632 Force two-norm initial, final = 0.331749 3.099e-10 Force max component initial, final = 0.295116 2.22951e-10 Final line search alpha, max atom move = 1 2.22951e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91251 | 0.91251 | 0.91251 | 0.0 | 79.23 Neigh | 0.076494 | 0.076494 | 0.076494 | 0.0 | 6.64 Comm | 0.041865 | 0.041865 | 0.041865 | 0.0 | 3.64 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.1198 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 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 : 1118443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118443 -125.68722 -125.68722 19.797826 -15.391739 20.312513 54.472705 -125.68722 0 1118500 -125.68733 -125.68733 -0.28726341 -0.96971009 -0.32099664 0.42891651 -125.68733 0 1118600 -125.68733 -125.68733 -0.21215068 -0.86740266 -0.24770342 0.47865404 -125.68733 0 1118700 -125.68733 -125.68733 -0.15114197 0.24004212 0.031946046 -0.72541408 -125.68733 0 1118800 -125.68733 -125.68733 0.0011172794 0.18519232 -1.4997202 1.3178797 -125.68733 0 1118900 -125.68733 -125.68733 0.045317867 0.054150165 0.051648502 0.030154933 -125.68733 0 1119000 -125.68733 -125.68733 0.0010240125 -0.0054792425 0.0087336573 -0.00018237741 -125.68733 0 1119100 -125.68733 -125.68733 9.4535231e-05 0.00024354879 1.7942266e-05 2.2114641e-05 -125.68733 0 1119200 -125.68733 -125.68733 1.5221477e-06 -2.5460419e-06 5.5319878e-06 1.5804971e-06 -125.68733 0 1119300 -125.68733 -125.68733 -7.9104362e-09 3.1082699e-10 -9.7706963e-09 -1.4271439e-08 -125.68733 0 1119375 -125.68733 -125.68733 2.5261553e-09 5.3660952e-09 2.433377e-09 -2.2100648e-10 -125.68733 0 Loop time of 1.59589 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.687222148 -125.687332621 -125.687332621 Force two-norm initial, final = 0.151562 1.60073e-11 Force max component initial, final = 0.134331 1.32339e-11 Final line search alpha, max atom move = 1 1.32339e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 82.41 Neigh | 0.037645 | 0.037645 | 0.037645 | 0.0 | 2.36 Comm | 0.059198 | 0.059198 | 0.059198 | 0.0 | 3.71 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.08 Other | | 0.1824 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48853 ave 48853 max 48853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48853 Ave neighs/atom = 421.147 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 : 1119375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119375 -125.68893 -125.68893 -3.8421749 0.43993639 -3.3442908 -8.6221702 -125.68893 0 1119400 -125.68893 -125.68893 2.1332382 0.15439501 3.026313 3.2190067 -125.68893 0 1119500 -125.68893 -125.68893 0.039606929 0.047614185 -0.0041194513 0.075326053 -125.68893 0 1119600 -125.68893 -125.68893 0.1018457 0.027361497 0.17503384 0.10314175 -125.68893 0 1119700 -125.68893 -125.68893 0.024497954 0.035854647 0.0098958438 0.027743369 -125.68893 0 1119800 -125.68893 -125.68893 0.0006621711 -0.0082492641 0.0094223182 0.00081345922 -125.68893 0 1119900 -125.68893 -125.68893 7.2223146e-06 9.4349013e-06 -7.2343474e-06 1.946639e-05 -125.68893 0 1120000 -125.68893 -125.68893 2.2130159e-07 4.0624433e-07 -6.6497236e-08 3.2415769e-07 -125.68893 0 1120100 -125.68893 -125.68893 1.7988096e-09 -7.2595789e-11 -3.9336767e-10 5.8623922e-09 -125.68893 0 1120158 -125.68893 -125.68893 -2.5364509e-09 -6.5738519e-09 6.1182954e-10 -1.6473302e-09 -125.68893 0 Loop time of 1.40783 on 1 procs for 783 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 = -125.688930206 -125.688932636 -125.688932636 Force two-norm initial, final = 0.0232563 2.32425e-11 Force max component initial, final = 0.0212637 1.6212e-11 Final line search alpha, max atom move = 1 1.6212e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 84.64 Neigh | 0.0039132 | 0.0039132 | 0.0039132 | 0.0 | 0.28 Comm | 0.063359 | 0.063359 | 0.063359 | 0.0 | 4.50 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.07 Other | | 0.1477 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1120158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120158 -125.70149 -125.70149 -27.227097 16.009615 -26.520264 -71.170643 -125.70149 0 1120200 -125.70166 -125.70166 -0.089163077 0.55188138 0.1028603 -0.92223092 -125.70166 0 1120300 -125.70168 -125.70168 0.10794267 0.038746242 -0.081748624 0.36683038 -125.70168 0 1120400 -125.70168 -125.70168 -0.081861601 -0.056991878 -0.041234449 -0.14735847 -125.70168 0 1120500 -125.70168 -125.70168 0.04211429 0.039198234 0.0039080202 0.083236616 -125.70168 0 1120600 -125.70168 -125.70168 0.0019767156 0.026998198 -0.02998099 0.0089129381 -125.70168 0 1120700 -125.70168 -125.70168 2.3752334e-05 2.2997212e-05 3.7176095e-05 1.1083695e-05 -125.70168 0 1120800 -125.70168 -125.70168 2.780861e-06 1.0815878e-05 -5.3376557e-06 2.8643606e-06 -125.70168 0 1120867 -125.70168 -125.70168 3.1338395e-08 1.3093644e-08 4.9790855e-08 3.1130685e-08 -125.70168 0 Loop time of 1.26527 on 1 procs for 709 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 = -125.701491935 -125.701675158 -125.701675158 Force two-norm initial, final = 0.195373 2.04256e-10 Force max component initial, final = 0.175517 1.22783e-10 Final line search alpha, max atom move = 1 1.22783e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 79.69 Neigh | 0.054769 | 0.054769 | 0.054769 | 0.0 | 4.33 Comm | 0.05711 | 0.05711 | 0.05711 | 0.0 | 4.51 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.07 Other | | 0.1441 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1120867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120867 -125.72454 -125.72454 -46.974555 35.714966 -49.108363 -127.53027 -125.72454 0 1120900 -125.7251 -125.7251 -0.67233775 1.1190789 -8.4943105 5.3582184 -125.7251 0 1121000 -125.72515 -125.72515 0.58575575 0.67853114 2.3072733 -1.2285371 -125.72515 0 1121100 -125.72515 -125.72515 0.002483555 0.0018369991 -0.032253721 0.037867387 -125.72515 0 1121200 -125.72515 -125.72515 0.057934122 -0.024175348 0.15208672 0.045890998 -125.72515 0 1121300 -125.72515 -125.72515 0.00036976643 0.002896519 -0.0075892895 0.0058020698 -125.72515 0 1121400 -125.72515 -125.72515 -0.00085047802 -0.004543599 0.00051325474 0.0014789102 -125.72515 0 1121500 -125.72515 -125.72515 -0.00028281198 -0.00041241488 -0.00091319395 0.00047717289 -125.72515 0 1121600 -125.72515 -125.72515 -0.0028287996 -0.0016670689 -0.0017989321 -0.0050203978 -125.72515 0 1121685 -125.72515 -125.72515 2.5229264e-06 -1.1773882e-06 3.9281432e-06 4.8180242e-06 -125.72515 0 Loop time of 1.44608 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 = -125.724539337 -125.725152951 -125.725152951 Force two-norm initial, final = 0.355527 2.96312e-08 Force max component initial, final = 0.314484 1.18813e-08 Final line search alpha, max atom move = 1 1.18813e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 78.41 Neigh | 0.098768 | 0.098768 | 0.098768 | 0.0 | 6.83 Comm | 0.055364 | 0.055364 | 0.055364 | 0.0 | 3.83 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.07 Other | | 0.1568 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1121685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121685 -125.75709 -125.75709 -65.09657 50.574567 -70.691391 -175.17289 -125.75709 0 1121700 -125.75807 -125.75807 -4.5175709 -4.5007987 -2.9453316 -6.1065826 -125.75807 0 1121800 -125.75827 -125.75827 -0.018591475 0.41737867 0.14793199 -0.62108508 -125.75827 0 1121900 -125.75829 -125.75829 -0.088716182 0.42286924 0.078285405 -0.76730319 -125.75829 0 1122000 -125.75829 -125.75829 0.38731841 0.24333161 0.626608 0.29201562 -125.75829 0 1122100 -125.75829 -125.75829 0.0342118 0.043373049 0.04194593 0.017316421 -125.75829 0 1122200 -125.75829 -125.75829 0.010132251 0.015738985 0.0076867593 0.0069710075 -125.75829 0 1122300 -125.75829 -125.75829 -0.00038606251 0.0022432565 0.0028499236 -0.0062513677 -125.75829 0 1122395 -125.75829 -125.75829 1.1622007e-06 -1.2638542e-06 8.0343122e-06 -3.2838559e-06 -125.75829 0 Loop time of 1.30541 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.757088897 -125.758287787 -125.758287787 Force two-norm initial, final = 0.492303 4.9083e-07 Force max component initial, final = 0.431913 7.56705e-08 Final line search alpha, max atom move = 1 7.56705e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 77.00 Neigh | 0.10591 | 0.10591 | 0.10591 | 0.0 | 8.11 Comm | 0.051067 | 0.051067 | 0.051067 | 0.0 | 3.91 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.07 Other | | 0.142 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1122395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122395 -125.797 -125.797 -79.514954 65.40356 -92.171866 -211.77655 -125.797 0 1122400 -125.79799 -125.79799 70.3938 250.418 69.522042 -108.75864 -125.79799 0 1122500 -125.79877 -125.79877 -7.4859528 2.7927399 -0.83867838 -24.41192 -125.79877 0 1122600 -125.79878 -125.79878 1.0358163 0.81130461 1.5623139 0.73383043 -125.79878 0 1122700 -125.79878 -125.79878 -0.081818112 0.092982596 -0.52427407 0.18583714 -125.79878 0 1122800 -125.79878 -125.79878 0.015543854 0.049073238 -0.013127087 0.01068541 -125.79878 0 1122900 -125.79878 -125.79878 -0.00027002059 0.00033004831 -0.0010901833 -4.992674e-05 -125.79878 0 1123000 -125.79878 -125.79878 3.7242978e-06 7.9233778e-06 1.1442031e-06 2.1053124e-06 -125.79878 0 1123100 -125.79878 -125.79878 -1.2483839e-08 -1.3467495e-08 -1.7445427e-08 -6.5385953e-09 -125.79878 0 1123200 -125.79878 -125.79878 8.2977469e-10 2.287656e-09 -1.6658644e-09 1.8675324e-09 -125.79878 0 1123250 -125.79878 -125.79878 3.023429e-09 9.7820663e-09 3.8333482e-09 -4.5451276e-09 -125.79878 0 Loop time of 1.76188 on 1 procs for 855 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 = -125.796996097 -125.798781601 -125.798781601 Force two-norm initial, final = 0.603941 2.83417e-11 Force max component initial, final = 0.522072 2.41069e-11 Final line search alpha, max atom move = 1 2.41069e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 78.47 Neigh | 0.11189 | 0.11189 | 0.11189 | 0.0 | 6.35 Comm | 0.056948 | 0.056948 | 0.056948 | 0.0 | 3.23 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.06 Other | | 0.2092 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48901 ave 48901 max 48901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48901 Ave neighs/atom = 421.56 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 : 1123250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123250 -125.84061 -125.84061 -88.573182 81.685042 -112.3785 -235.02609 -125.84061 0 1123300 -125.84263 -125.84263 -5.7260482 -1.7004254 -12.613025 -2.8646943 -125.84263 0 1123400 -125.84274 -125.84274 -0.28743496 -0.25477286 -2.0885539 1.4810219 -125.84274 0 1123500 -125.84275 -125.84275 0.062827591 0.096439894 0.046175589 0.045867291 -125.84275 0 1123600 -125.84275 -125.84275 0.080674637 0.064363479 0.13159042 0.046070015 -125.84275 0 1123700 -125.84275 -125.84275 6.4163205e-05 -0.0001901081 -5.5297145e-05 0.00043789486 -125.84275 0 1123800 -125.84275 -125.84275 6.5448586e-07 1.2418984e-06 9.376023e-07 -2.160431e-07 -125.84275 0 1123900 -125.84275 -125.84275 1.7620921e-08 2.7961423e-09 2.1142451e-09 4.7952377e-08 -125.84275 0 1123956 -125.84275 -125.84275 2.4752733e-09 2.2706494e-09 1.3979904e-09 3.75718e-09 -125.84275 0 Loop time of 1.43795 on 1 procs for 706 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 = -125.840611886 -125.84274591 -125.84274591 Force two-norm initial, final = 0.685442 2.02884e-11 Force max component initial, final = 0.579262 9.26074e-12 Final line search alpha, max atom move = 1 9.26074e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 77.33 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 8.15 Comm | 0.049258 | 0.049258 | 0.049258 | 0.0 | 3.43 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.1584 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48949 ave 48949 max 48949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48949 Ave neighs/atom = 421.974 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 : 1123956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123956 -125.88178 -125.88178 -79.203368 101.82581 -129.35286 -210.08305 -125.88178 0 1124000 -125.88353 -125.88353 1.8621753 3.552252 1.6202634 0.41401041 -125.88353 0 1124100 -125.8836 -125.8836 1.3016595 6.7959072 -0.94549208 -1.9454366 -125.8836 0 1124200 -125.88361 -125.88361 1.5690465 1.4247864 1.7449511 1.5374021 -125.88361 0 1124300 -125.88361 -125.88361 0.041624952 0.054117069 0.037464707 0.03329308 -125.88361 0 1124400 -125.88361 -125.88361 0.00015448801 0.0004449825 -0.00093056088 0.00094904241 -125.88361 0 1124500 -125.88361 -125.88361 -1.813749e-06 -5.7820451e-06 -4.2121426e-06 4.5529406e-06 -125.88361 0 1124600 -125.88361 -125.88361 -2.0303501e-07 -1.4799243e-07 -2.8008231e-07 -1.8103028e-07 -125.88361 0 1124700 -125.88361 -125.88361 3.6944941e-09 7.8283975e-09 -4.4629147e-10 3.7013764e-09 -125.88361 0 1124778 -125.88361 -125.88361 8.898972e-09 3.1773124e-09 -1.7672896e-09 2.5286893e-08 -125.88361 0 Loop time of 1.83716 on 1 procs for 822 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 = -125.881779626 -125.883613444 -125.883613444 Force two-norm initial, final = 0.668764 6.3228e-11 Force max component initial, final = 0.517664 6.23129e-11 Final line search alpha, max atom move = 1 6.23129e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 73.38 Neigh | 0.17822 | 0.17822 | 0.17822 | 0.0 | 9.70 Comm | 0.099116 | 0.099116 | 0.099116 | 0.0 | 5.40 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.06 Other | | 0.2104 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124778 -125.91081 -125.91081 -54.762323 121.36608 -140.1228 -145.53024 -125.91081 0 1124800 -125.91164 -125.91164 14.695146 29.651689 28.616774 -14.183026 -125.91164 0 1124900 -125.91174 -125.91174 0.17976168 0.29593862 0.18122611 0.062120311 -125.91174 0 1125000 -125.91174 -125.91174 -0.097197541 -0.02074914 -0.19090783 -0.079935655 -125.91174 0 1125100 -125.91174 -125.91174 -0.01151938 -0.0010810133 -0.029501399 -0.0039757284 -125.91174 0 1125200 -125.91174 -125.91174 -0.0050184215 0.022990469 -0.026977329 -0.011068404 -125.91174 0 1125300 -125.91174 -125.91174 -0.0013414652 -0.0025780504 -0.0018301272 0.00038378193 -125.91174 0 1125400 -125.91174 -125.91174 -0.0018921453 -0.0020739588 -0.0017809434 -0.0018215337 -125.91174 0 1125500 -125.91174 -125.91174 1.5695603e-06 -7.6370585e-07 2.9658411e-06 2.5065455e-06 -125.91174 0 1125600 -125.91174 -125.91174 -1.1050057e-08 -9.3565081e-09 -1.0012573e-08 -1.3781091e-08 -125.91174 0 1125695 -125.91174 -125.91174 3.5036868e-09 5.1607398e-09 4.2198268e-09 1.1304939e-09 -125.91174 0 Loop time of 1.72799 on 1 procs for 917 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 = -125.910810812 -125.911740588 -125.911740588 Force two-norm initial, final = 0.586744 1.74122e-11 Force max component initial, final = 0.358527 1.27089e-11 Final line search alpha, max atom move = 1 1.27089e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 80.22 Neigh | 0.077675 | 0.077675 | 0.077675 | 0.0 | 4.50 Comm | 0.074198 | 0.074198 | 0.074198 | 0.0 | 4.29 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.07 Other | | 0.1886 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49030 ave 49030 max 49030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49030 Ave neighs/atom = 422.672 Neighbor list builds = 71 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 : 1125695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125695 -125.9157 -125.9157 -7.7131274 139.18691 -140.74474 -21.581544 -125.9157 0 1125700 -125.9158 -125.9158 -4.6079606 5.637659 -22.087118 2.6255772 -125.9158 0 1125800 -125.91581 -125.91581 -0.38193819 -1.0424231 -0.3278614 0.2244699 -125.91581 0 1125900 -125.91581 -125.91581 -0.13663451 -0.4232081 0.011362497 0.001942063 -125.91581 0 1126000 -125.91581 -125.91581 -0.10943671 -0.17886464 -0.22441801 0.074972536 -125.91581 0 1126100 -125.91581 -125.91581 0.0087897662 0.0098469647 0.0072572244 0.0092651094 -125.91581 0 1126200 -125.91581 -125.91581 0.00068623679 0.00064686902 0.00045714209 0.00095469925 -125.91581 0 1126300 -125.91581 -125.91581 7.8673837e-05 6.7869072e-05 9.6916264e-05 7.1236177e-05 -125.91581 0 1126400 -125.91581 -125.91581 -1.476388e-08 -3.5427747e-08 -2.0753186e-08 1.1889292e-08 -125.91581 0 1126500 -125.91581 -125.91581 1.3864361e-09 2.197923e-09 -3.4546176e-08 3.6507561e-08 -125.91581 0 1126504 -125.91581 -125.91581 -1.5178991e-08 -9.1853227e-09 -1.9765493e-08 -1.6586157e-08 -125.91581 0 Loop time of 1.44281 on 1 procs for 809 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 = -125.915702508 -125.915813214 -125.915813214 Force two-norm initial, final = 0.490639 7.0141e-11 Force max component initial, final = 0.346689 4.86992e-11 Final line search alpha, max atom move = 1 4.86992e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 83.49 Neigh | 0.021841 | 0.021841 | 0.021841 | 0.0 | 1.51 Comm | 0.049405 | 0.049405 | 0.049405 | 0.0 | 3.42 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.07 Other | | 0.1658 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 1126504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126504 -125.886 -125.886 59.609568 148.49187 -128.52239 158.85922 -125.886 0 1126600 -125.88701 -125.88701 2.6867469 0.43792546 4.8889602 2.7333549 -125.88701 0 1126700 -125.88702 -125.88702 -0.839715 -0.52684229 -1.0259515 -0.96635121 -125.88702 0 1126800 -125.88702 -125.88702 -0.64254338 -0.96455056 -0.71775227 -0.2453273 -125.88702 0 1126900 -125.88702 -125.88702 -0.013459502 0.043760219 -0.086002738 0.0018640115 -125.88702 0 1127000 -125.88702 -125.88702 0.0014069969 0.0016153287 0.0011026846 0.0015029773 -125.88702 0 1127100 -125.88702 -125.88702 2.3458983e-05 -2.864765e-05 3.8115212e-05 6.0909388e-05 -125.88702 0 1127200 -125.88702 -125.88702 5.2239249e-07 -2.9746612e-06 2.2137284e-06 2.3281103e-06 -125.88702 0 1127300 -125.88702 -125.88702 2.8608559e-09 6.9130867e-09 -1.0160418e-09 2.6855229e-09 -125.88702 0 1127400 -125.88702 -125.88702 -4.3321619e-09 -1.1436247e-09 -1.1176607e-08 -6.7625418e-10 -125.88702 0 1127498 -125.88702 -125.88702 7.5763943e-11 3.1406488e-10 -2.4042355e-10 1.536505e-10 -125.88702 0 Loop time of 1.84378 on 1 procs for 994 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 = -125.886000994 -125.887023878 -125.887023878 Force two-norm initial, final = 0.629087 1.68448e-12 Force max component initial, final = 0.391302 7.73548e-13 Final line search alpha, max atom move = 1 7.73548e-13 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4485 | 1.4485 | 1.4485 | 0.0 | 78.56 Neigh | 0.093256 | 0.093256 | 0.093256 | 0.0 | 5.06 Comm | 0.087465 | 0.087465 | 0.087465 | 0.0 | 4.74 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.07 Other | | 0.2129 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1127498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127498 -125.81948 -125.81948 133.7909 141.59511 -105.7051 365.48269 -125.81948 0 1127500 -125.81979 -125.81979 -3.5320436 9.5310372 29.133082 -49.26025 -125.81979 0 1127600 -125.82417 -125.82417 -6.9500978 -0.47936919 7.0142607 -27.385185 -125.82417 0 1127700 -125.82422 -125.82422 1.2404379 1.6160369 1.4591842 0.64609282 -125.82422 0 1127800 -125.82423 -125.82423 -0.46975659 -0.27037397 -0.42562417 -0.71327164 -125.82423 0 1127900 -125.82423 -125.82423 -0.23480092 -0.40835663 -0.24316543 -0.052880712 -125.82423 0 1128000 -125.82423 -125.82423 0.011244677 -0.015573367 0.026549295 0.022758101 -125.82423 0 1128100 -125.82423 -125.82423 0.00090682613 -0.00071810318 0.002166603 0.0012719786 -125.82423 0 1128200 -125.82423 -125.82423 -0.00023962065 -0.00054369721 -0.00016878077 -6.3839838e-06 -125.82423 0 1128300 -125.82423 -125.82423 3.2517958e-09 1.1564959e-07 -9.5235708e-08 -1.0658494e-08 -125.82423 0 1128370 -125.82423 -125.82423 3.2655135e-09 -1.2071273e-08 3.7179967e-08 -1.5312153e-08 -125.82423 0 Loop time of 1.82772 on 1 procs for 872 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 = -125.819478988 -125.824225651 -125.824225651 Force two-norm initial, final = 1.02246 1.13698e-10 Force max component initial, final = 0.900384 9.16418e-11 Final line search alpha, max atom move = 1 9.16418e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 78.69 Neigh | 0.11786 | 0.11786 | 0.11786 | 0.0 | 6.45 Comm | 0.08171 | 0.08171 | 0.08171 | 0.0 | 4.47 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.06 Other | | 0.1886 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48909 ave 48909 max 48909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48909 Ave neighs/atom = 421.629 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 : 1128370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128370 -125.72508 -125.72508 199.02549 120.77788 -76.583883 552.88248 -125.72508 0 1128400 -125.73414 -125.73414 9.8845301 13.322727 6.8503792 9.4804835 -125.73414 0 1128500 -125.73502 -125.73502 8.7491395 4.7866589 17.918033 3.5427262 -125.73502 0 1128600 -125.73508 -125.73508 -0.10670493 0.085824287 -0.13931562 -0.26662347 -125.73508 0 1128700 -125.73508 -125.73508 -0.0043058555 -0.015859259 0.051710972 -0.048769279 -125.73508 0 1128800 -125.73508 -125.73508 0.013512036 0.021082942 0.010796287 0.0086568783 -125.73508 0 1128900 -125.73508 -125.73508 -0.0045643287 0.02184531 -0.019162522 -0.016375774 -125.73508 0 1129000 -125.73508 -125.73508 -0.0016112065 0.0023457716 -0.0091331901 0.0019537988 -125.73508 0 1129100 -125.73508 -125.73508 -0.0008348112 0.00098134948 -0.0027469083 -0.00073887479 -125.73508 0 1129200 -125.73508 -125.73508 -2.3396255e-07 3.9891603e-05 -4.0363896e-05 -2.2959457e-07 -125.73508 0 1129231 -125.73508 -125.73508 9.0526903e-07 2.0000033e-06 -6.3771993e-08 7.7957576e-07 -125.73508 0 Loop time of 1.63328 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.725083906 -125.735082081 -125.735082081 Force two-norm initial, final = 1.44244 7.63853e-09 Force max component initial, final = 1.36248 4.931e-09 Final line search alpha, max atom move = 1 4.931e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1986 | 1.1986 | 1.1986 | 0.0 | 73.39 Neigh | 0.19711 | 0.19711 | 0.19711 | 0.0 | 12.07 Comm | 0.066229 | 0.066229 | 0.066229 | 0.0 | 4.05 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.07 Other | | 0.1699 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48853 ave 48853 max 48853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48853 Ave neighs/atom = 421.147 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129231 -125.61758 -125.61758 236.79592 87.349015 -50.645717 673.68447 -125.61758 0 1129300 -125.63129 -125.63129 -35.680508 -34.65959 -16.995335 -55.386601 -125.63129 0 1129400 -125.63162 -125.63162 -2.0342915 -2.2353338 1.1941672 -5.0617077 -125.63162 0 1129500 -125.63168 -125.63168 -0.0021601497 0.31743656 0.14508034 -0.46899735 -125.63168 0 1129600 -125.63168 -125.63168 -0.55821967 -0.69125931 -0.47891429 -0.5044854 -125.63168 0 1129700 -125.63168 -125.63168 0.00043258126 0.00091425937 -2.8902317e-05 0.00041238671 -125.63168 0 1129800 -125.63168 -125.63168 -9.719234e-08 4.9398605e-06 -3.9146497e-06 -1.3167878e-06 -125.63168 0 1129900 -125.63168 -125.63168 -4.2918809e-09 1.9440687e-08 -9.8904313e-09 -2.2425898e-08 -125.63168 0 1129926 -125.63168 -125.63168 -7.3322055e-10 -3.7873834e-10 -1.4909719e-09 -3.299514e-10 -125.63168 0 Loop time of 1.89748 on 1 procs for 695 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 = -125.617578761 -125.631676447 -125.631676447 Force two-norm initial, final = 1.72204 7.15086e-12 Force max component initial, final = 1.66095 3.67818e-12 Final line search alpha, max atom move = 1 3.67818e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3005 | 1.3005 | 1.3005 | 0.0 | 68.54 Neigh | 0.31281 | 0.31281 | 0.31281 | 0.0 | 16.49 Comm | 0.092875 | 0.092875 | 0.092875 | 0.0 | 4.89 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.05 Other | | 0.1902 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129926 -125.50946 -125.50946 248.35009 54.233149 -30.438283 721.2554 -125.50946 0 1130000 -125.52482 -125.52482 -0.53607971 0.55953806 -20.41516 18.247383 -125.52482 0 1130100 -125.52509 -125.52509 0.14651981 -0.43904495 0.60049455 0.27810982 -125.52509 0 1130200 -125.5251 -125.5251 -0.28666009 -4.5784524 -1.6998447 5.4183169 -125.5251 0 1130300 -125.5251 -125.5251 -0.14196179 -0.14581533 -0.11697927 -0.16309076 -125.5251 0 1130400 -125.5251 -125.5251 0.083487298 -0.026893296 0.065595343 0.21175985 -125.5251 0 1130500 -125.5251 -125.5251 0.00096900366 -1.6638551e-05 0.001975464 0.00094818549 -125.5251 0 1130575 -125.5251 -125.5251 -0.0012133018 -0.0031511489 -0.00055079038 6.2033999e-05 -125.5251 0 Loop time of 1.13736 on 1 procs for 649 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 = -125.50946386 -125.52509822 -125.52509822 Force two-norm initial, final = 1.8305 8.01369e-06 Force max component initial, final = 1.77926 7.77938e-06 Final line search alpha, max atom move = 1 7.77938e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8608 | 0.8608 | 0.8608 | 0.0 | 75.68 Neigh | 0.1385 | 0.1385 | 0.1385 | 0.0 | 12.18 Comm | 0.041414 | 0.041414 | 0.041414 | 0.0 | 3.64 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.09585 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48751 ave 48751 max 48751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48751 Ave neighs/atom = 420.267 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130575 -125.40817 -125.40817 237.40925 19.285803 -16.988366 709.93031 -125.40817 0 1130600 -125.42134 -125.42134 16.514625 -1.6957045 30.144204 21.095376 -125.42134 0 1130700 -125.423 -125.423 4.8908277 2.5467634 5.1849265 6.9407931 -125.423 0 1130800 -125.42304 -125.42304 -0.25785784 -0.04286914 -0.017687996 -0.71301638 -125.42304 0 1130900 -125.42305 -125.42305 0.25041408 -0.43661305 0.6536145 0.53424079 -125.42305 0 1131000 -125.42305 -125.42305 -0.0014134545 -0.052070142 0.033671493 0.014158285 -125.42305 0 1131100 -125.42305 -125.42305 -2.0012632e-05 0.0027336328 0.0084678702 -0.011261541 -125.42305 0 1131134 -125.42305 -125.42305 -3.9223921e-06 9.9612813e-06 -6.6221121e-05 4.4492664e-05 -125.42305 0 Loop time of 0.955333 on 1 procs for 559 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 = -125.408171691 -125.423045371 -125.423045371 Force two-norm initial, final = 1.79654 2.06507e-07 Force max component initial, final = 1.75244 1.63559e-07 Final line search alpha, max atom move = 1 1.63559e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65428 | 0.65428 | 0.65428 | 0.0 | 68.49 Neigh | 0.16799 | 0.16799 | 0.16799 | 0.0 | 17.58 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 4.00 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.09406 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131134 -125.31684 -125.31684 220.08031 0.96298703 -7.9377317 667.21566 -125.31684 0 1131200 -125.32947 -125.32947 -13.016199 -13.063369 -9.9245603 -16.060667 -125.32947 0 1131300 -125.32976 -125.32976 1.0872832 2.1612652 0.4571681 0.64341629 -125.32976 0 1131400 -125.3298 -125.3298 0.036871371 0.13547741 -0.22972034 0.20485705 -125.3298 0 1131500 -125.3298 -125.3298 0.0024978011 0.007789583 -0.015111197 0.014815017 -125.3298 0 1131600 -125.3298 -125.3298 0.0018811985 0.0033825767 -0.0014435066 0.0037045256 -125.3298 0 1131700 -125.3298 -125.3298 0.00080736498 0.00097346455 -0.0034647663 0.0049133967 -125.3298 0 1131800 -125.3298 -125.3298 0.0003793801 0.00058877433 -6.9287013e-05 0.00061865298 -125.3298 0 1131900 -125.3298 -125.3298 -1.8779724e-07 -2.1665123e-07 -2.6697453e-07 -7.9765967e-08 -125.3298 0 1132000 -125.3298 -125.3298 -8.5873066e-09 -1.6300662e-08 -4.0137313e-09 -5.4475266e-09 -125.3298 0 1132096 -125.3298 -125.3298 4.5164853e-10 3.6786261e-10 1.3201797e-09 -3.3309677e-10 -125.3298 0 Loop time of 1.5587 on 1 procs for 962 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 = -125.316836836 -125.329796038 -125.329796038 Force two-norm initial, final = 1.68712 4.92282e-12 Force max component initial, final = 1.64804 3.26265e-12 Final line search alpha, max atom move = 1 3.26265e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1677 | 1.1677 | 1.1677 | 0.0 | 74.92 Neigh | 0.18992 | 0.18992 | 0.18992 | 0.0 | 12.18 Comm | 0.056514 | 0.056514 | 0.056514 | 0.0 | 3.63 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.07 Other | | 0.1433 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132096 -125.23677 -125.23677 196.65703 -11.465753 -2.913958 604.3508 -125.23677 0 1132100 -125.23852 -125.23852 -318.17737 -528.81564 -560.37137 134.6549 -125.23852 0 1132200 -125.2473 -125.2473 3.4269928 0.1588914 3.1229739 6.9991131 -125.2473 0 1132300 -125.24736 -125.24736 -0.611826 -0.0071467984 -1.206807 -0.62152422 -125.24736 0 1132400 -125.24736 -125.24736 0.05039585 -0.0203064 0.39090131 -0.21940737 -125.24736 0 1132500 -125.24736 -125.24736 0.12150607 0.14814293 0.15212544 0.064249854 -125.24736 0 1132600 -125.24736 -125.24736 -0.10251536 -0.062569186 -0.11963513 -0.12534175 -125.24736 0 1132700 -125.24736 -125.24736 -0.026625368 -0.0039717658 -0.05343159 -0.022472747 -125.24736 0 1132800 -125.24736 -125.24736 -0.033108215 0.35839116 0.081775908 -0.53949171 -125.24736 0 1132900 -125.24736 -125.24736 -0.00015418438 0.00055491388 0.00010723577 -0.0011247028 -125.24736 0 1133000 -125.24736 -125.24736 -7.1102012e-06 4.3192768e-05 1.4520607e-07 -6.4668578e-05 -125.24736 0 1133100 -125.24736 -125.24736 -1.4286287e-06 4.2524513e-06 -8.0560533e-06 -4.8228405e-07 -125.24736 0 1133200 -125.24736 -125.24736 1.6275458e-06 1.2911418e-06 9.7741289e-07 2.6140827e-06 -125.24736 0 1133276 -125.24736 -125.24736 -9.761383e-09 -1.0532501e-08 -1.1228467e-08 -7.5231802e-09 -125.24736 0 Loop time of 2.05382 on 1 procs for 1180 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 = -125.236770052 -125.247357766 -125.247357766 Force two-norm initial, final = 1.52798 4.26406e-11 Force max component initial, final = 1.49367 2.77656e-11 Final line search alpha, max atom move = 1 2.77656e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6174 | 1.6174 | 1.6174 | 0.0 | 78.75 Neigh | 0.20545 | 0.20545 | 0.20545 | 0.0 | 10.00 Comm | 0.063975 | 0.063975 | 0.063975 | 0.0 | 3.11 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.06 Other | | 0.1655 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133276 -125.2536 -125.2536 -13.331133 -3.1360282 4.8858355 -41.743206 -125.2536 0 1133300 -125.25365 -125.25365 1.0506 1.222802 0.78841485 1.1405832 -125.25365 0 1133400 -125.25365 -125.25365 0.15683066 0.27092501 -0.60141547 0.80098246 -125.25365 0 1133500 -125.25365 -125.25365 0.17902227 0.27639952 -0.045784677 0.30645195 -125.25365 0 1133600 -125.25365 -125.25365 0.047878881 -0.029939507 0.24824229 -0.074666145 -125.25365 0 1133700 -125.25365 -125.25365 0.0027214176 0.0026876214 0.0010949614 0.0043816699 -125.25365 0 1133747 -125.25365 -125.25365 -0.00018157699 -7.3902503e-05 0.0022435497 -0.0027143782 -125.25365 0 Loop time of 0.806084 on 1 procs for 471 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 = -125.25359567 -125.253654425 -125.253654425 Force two-norm initial, final = 0.106495 8.86503e-06 Force max component initial, final = 0.103229 6.71251e-06 Final line search alpha, max atom move = 1 6.71251e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65107 | 0.65107 | 0.65107 | 0.0 | 80.77 Neigh | 0.035927 | 0.035927 | 0.035927 | 0.0 | 4.46 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 3.04 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.06 Other | | 0.09396 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 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 : 1133747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133747 -125.17445 -125.17445 169.69702 -20.034241 -0.355708 529.481 -125.17445 0 1133800 -125.18228 -125.18228 -9.2605585 7.3330658 3.7899675 -38.904709 -125.18228 0 1133900 -125.18257 -125.18257 -3.4660968 -3.7171416 -3.1503735 -3.5307752 -125.18257 0 1134000 -125.18258 -125.18258 0.1035548 0.1979199 -0.033885222 0.14662972 -125.18258 0 1134100 -125.18258 -125.18258 -0.026234042 -0.010323531 0.52103239 -0.58941098 -125.18258 0 1134200 -125.18258 -125.18258 0.0025078965 0.0037535127 0.0031713316 0.00059884523 -125.18258 0 1134300 -125.18258 -125.18258 -0.00026465643 -0.00031614837 -0.00041987081 -5.7950104e-05 -125.18258 0 1134400 -125.18258 -125.18258 1.6328947e-06 3.064264e-06 -2.7522192e-06 4.5866394e-06 -125.18258 0 1134500 -125.18258 -125.18258 -7.8331662e-07 -3.9473283e-07 -1.1694917e-06 -7.8572535e-07 -125.18258 0 1134600 -125.18258 -125.18258 -1.7084433e-08 -2.5914884e-09 -6.8403098e-08 1.9741288e-08 -125.18258 0 1134634 -125.18258 -125.18258 1.6796619e-09 1.3169753e-09 1.0700229e-09 2.6519874e-09 -125.18258 0 Loop time of 1.4061 on 1 procs for 887 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 = -125.17445181 -125.182580758 -125.182580758 Force two-norm initial, final = 1.33916 7.99153e-12 Force max component initial, final = 1.30932 6.55787e-12 Final line search alpha, max atom move = 1 6.55787e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 77.35 Neigh | 0.10192 | 0.10192 | 0.10192 | 0.0 | 7.25 Comm | 0.049984 | 0.049984 | 0.049984 | 0.0 | 3.55 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.1655 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 1134634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134634 -125.11664 -125.11664 142.01628 -25.293941 0.90625935 450.43653 -125.11664 0 1134700 -125.1224 -125.1224 -27.4424 -64.134684 -20.745869 2.553353 -125.1224 0 1134800 -125.12259 -125.12259 0.31377818 -0.1151551 -0.7342434 1.790733 -125.12259 0 1134900 -125.12259 -125.12259 0.0072397673 -0.034207375 -0.028999136 0.084925813 -125.12259 0 1135000 -125.12259 -125.12259 0.03018222 -0.022006985 0.14172829 -0.029174648 -125.12259 0 1135100 -125.12259 -125.12259 0.197732 0.25484411 0.15191045 0.18644145 -125.12259 0 1135200 -125.12259 -125.12259 0.023424876 0.048467123 0.031474207 -0.0096667029 -125.12259 0 1135300 -125.12259 -125.12259 0.01710191 0.01549867 -0.001637705 0.037444765 -125.12259 0 1135400 -125.12259 -125.12259 -1.6379089e-05 0.0006413737 0.00099895453 -0.0016894655 -125.12259 0 1135500 -125.12259 -125.12259 2.3071457e-06 -1.1223028e-05 1.7969915e-05 1.7455063e-07 -125.12259 0 1135600 -125.12259 -125.12259 1.4014275e-07 1.3638669e-07 1.6248708e-07 1.2155446e-07 -125.12259 0 1135680 -125.12259 -125.12259 1.2200102e-08 1.0689489e-09 2.6122719e-08 9.4086369e-09 -125.12259 0 Loop time of 1.90238 on 1 procs for 1046 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 = -125.116638412 -125.122591223 -125.122591223 Force two-norm initial, final = 1.14029 6.89143e-11 Force max component initial, final = 1.11442 6.46558e-11 Final line search alpha, max atom move = 1 6.46558e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5037 | 1.5037 | 1.5037 | 0.0 | 79.05 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 6.20 Comm | 0.072269 | 0.072269 | 0.072269 | 0.0 | 3.80 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.06 Other | | 0.207 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 123 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 : 1135680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135680 -125.06908 -125.06908 116.08378 -26.611099 2.0019389 372.86049 -125.06908 0 1135700 -125.07264 -125.07264 -25.778771 21.058138 -44.190422 -54.204029 -125.07264 0 1135800 -125.07321 -125.07321 -0.10155453 -4.1531157 4.5413954 -0.69294334 -125.07321 0 1135900 -125.07321 -125.07321 -0.19789313 -0.43564984 0.16979591 -0.32782547 -125.07321 0 1136000 -125.07321 -125.07321 -0.077886011 0.19307017 -0.63396973 0.20724153 -125.07321 0 1136100 -125.07321 -125.07321 0.0057854157 0.0092683871 -0.034583492 0.042671352 -125.07321 0 1136200 -125.07321 -125.07321 0.00042728218 0.00031374097 0.0012101805 -0.00024207492 -125.07321 0 1136300 -125.07321 -125.07321 6.1335907e-07 5.0779637e-07 -9.3594404e-07 2.2682249e-06 -125.07321 0 1136338 -125.07321 -125.07321 5.0110548e-09 1.3162814e-08 2.3611667e-08 -2.1741317e-08 -125.07321 0 Loop time of 1.17426 on 1 procs for 658 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 = -125.069083338 -125.073211291 -125.073211291 Force two-norm initial, final = 0.944819 1.69859e-10 Force max component initial, final = 0.922904 5.84631e-11 Final line search alpha, max atom move = 1 5.84631e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92005 | 0.92005 | 0.92005 | 0.0 | 78.35 Neigh | 0.092069 | 0.092069 | 0.092069 | 0.0 | 7.84 Comm | 0.04501 | 0.04501 | 0.04501 | 0.0 | 3.83 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.1162 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1136338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136338 -125.03125 -125.03125 92.222941 -23.603644 2.5454215 297.72704 -125.03125 0 1136400 -125.03381 -125.03381 -10.267518 -1.3979626 -16.568323 -12.836269 -125.03381 0 1136500 -125.03391 -125.03391 -0.42730091 0.4298976 -1.1594251 -0.55237525 -125.03391 0 1136600 -125.03391 -125.03391 0.0036663216 -0.073648382 -0.057717097 0.14236444 -125.03391 0 1136700 -125.03391 -125.03391 -0.4577715 -0.46149881 -0.28736867 -0.62444702 -125.03391 0 1136800 -125.03391 -125.03391 0.087016299 0.21834214 -0.024606764 0.067313524 -125.03391 0 1136900 -125.03391 -125.03391 0.031078418 0.014334017 0.055803306 0.023097931 -125.03391 0 1137000 -125.03391 -125.03391 0.069864727 0.11940556 0.033155623 0.057032996 -125.03391 0 1137100 -125.03391 -125.03391 0.0056064157 0.0067833149 0.0061432336 0.0038926985 -125.03391 0 1137200 -125.03391 -125.03391 0.0015232116 -0.0051825531 0.011921221 -0.0021690329 -125.03391 0 1137300 -125.03391 -125.03391 1.8331006e-06 1.2065086e-06 -1.9286256e-07 4.4856557e-06 -125.03391 0 1137400 -125.03391 -125.03391 9.9456436e-09 1.006497e-08 1.2578657e-08 7.1933032e-09 -125.03391 0 1137500 -125.03391 -125.03391 2.2622744e-08 1.094724e-08 3.5911114e-08 2.1009877e-08 -125.03391 0 1137536 -125.03391 -125.03391 4.3304383e-10 1.9114419e-11 5.4093538e-11 1.2259235e-09 -125.03391 0 Loop time of 2.16096 on 1 procs for 1198 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 = -125.031246515 -125.033912977 -125.033912977 Force two-norm initial, final = 0.754888 6.88622e-12 Force max component initial, final = 0.737211 3.03556e-12 Final line search alpha, max atom move = 1 3.03556e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6597 | 1.6597 | 1.6597 | 0.0 | 76.81 Neigh | 0.15621 | 0.15621 | 0.15621 | 0.0 | 7.23 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 5.31 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.06 Other | | 0.2286 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137536 -125.00262 -125.00262 68.036048 -19.806993 0.083264144 223.83187 -125.00262 0 1137600 -125.00411 -125.00411 5.8814161 -12.4372 24.61301 5.468438 -125.00411 0 1137700 -125.00416 -125.00416 -0.14260033 -0.19041198 -0.15103584 -0.086353159 -125.00416 0 1137800 -125.00416 -125.00416 0.141526 0.34189591 0.22126374 -0.13858166 -125.00416 0 1137900 -125.00416 -125.00416 0.004823211 0.0055554555 0.0038597264 0.0050544512 -125.00416 0 1137943 -125.00416 -125.00416 -2.6454124e-05 -2.4306166e-05 -2.7806536e-05 -2.7249671e-05 -125.00416 0 Loop time of 0.699017 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 = -125.002616113 -125.004162758 -125.004162758 Force two-norm initial, final = 0.568041 3.03731e-07 Force max component initial, final = 0.554407 6.88885e-08 Final line search alpha, max atom move = 1 6.88885e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50338 | 0.50338 | 0.50338 | 0.0 | 72.01 Neigh | 0.10046 | 0.10046 | 0.10046 | 0.0 | 14.37 Comm | 0.028246 | 0.028246 | 0.028246 | 0.0 | 4.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.06637 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 1137943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137943 -124.98279 -124.98279 46.275861 -15.349233 0.73457909 153.44224 -124.98279 0 1138000 -124.9835 -124.9835 -3.3220887 -1.0146299 -1.0114727 -7.9401634 -124.9835 0 1138100 -124.98353 -124.98353 -0.96226102 -0.38703938 -1.5135022 -0.98624143 -124.98353 0 1138200 -124.98354 -124.98354 -0.098852207 -0.11375556 -0.0013250595 -0.181476 -124.98354 0 1138300 -124.98354 -124.98354 0.0068439834 0.1910408 -0.1169025 -0.053606347 -124.98354 0 1138400 -124.98354 -124.98354 -0.0016983749 0.00021023126 -0.0014708949 -0.003834461 -124.98354 0 1138500 -124.98354 -124.98354 -0.0001457214 -0.00052340058 -0.000259191 0.00034542739 -124.98354 0 1138542 -124.98354 -124.98354 -1.571204e-05 7.6700471e-05 -0.00012604332 2.2067317e-06 -124.98354 0 Loop time of 1.054 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.982793394 -124.983535446 -124.983535446 Force two-norm initial, final = 0.389928 3.66786e-07 Force max component initial, final = 0.380151 3.12316e-07 Final line search alpha, max atom move = 1 3.12316e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80762 | 0.80762 | 0.80762 | 0.0 | 76.62 Neigh | 0.095227 | 0.095227 | 0.095227 | 0.0 | 9.03 Comm | 0.040839 | 0.040839 | 0.040839 | 0.0 | 3.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.07 Other | | 0.1093 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 91 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 : 1138542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138542 -124.9715 -124.9715 25.531623 -8.8773417 -0.79942827 86.271638 -124.9715 0 1138600 -124.97174 -124.97174 0.52243283 0.78294929 0.30475573 0.47959346 -124.97174 0 1138700 -124.97174 -124.97174 0.60475447 0.088235458 0.32455341 1.4014746 -124.97174 0 1138800 -124.97174 -124.97174 -0.077553224 -0.20181021 -0.097008789 0.066159323 -124.97174 0 1138900 -124.97174 -124.97174 -0.00090175824 -0.012301627 -0.0021525663 0.011748919 -124.97174 0 1139000 -124.97174 -124.97174 -0.00058740534 -0.0019015612 -0.0022620668 0.002401412 -124.97174 0 1139100 -124.97174 -124.97174 -6.3925657e-05 -4.3984219e-05 -4.9314618e-05 -9.8478135e-05 -124.97174 0 1139200 -124.97174 -124.97174 -1.3975447e-06 -1.7544778e-06 -1.4433117e-06 -9.9484464e-07 -124.97174 0 1139300 -124.97174 -124.97174 2.0934196e-10 -4.1935431e-10 2.101023e-09 -1.0536429e-09 -124.97174 0 1139320 -124.97174 -124.97174 -3.7658409e-09 -5.8131258e-09 -3.4949887e-09 -1.9894082e-09 -124.97174 0 Loop time of 1.37899 on 1 procs for 778 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 = -124.971500751 -124.971742603 -124.971742603 Force two-norm initial, final = 0.219394 1.79333e-11 Force max component initial, final = 0.213771 1.44057e-11 Final line search alpha, max atom move = 1 1.44057e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 82.27 Neigh | 0.057799 | 0.057799 | 0.057799 | 0.0 | 4.19 Comm | 0.045732 | 0.045732 | 0.045732 | 0.0 | 3.32 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.1398 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1139320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139320 -124.96857 -124.96857 8.8809991 1.4336626 0.34458945 24.864745 -124.96857 0 1139400 -124.96859 -124.96859 0.50605883 0.51548494 0.51613381 0.48655776 -124.96859 0 1139500 -124.96859 -124.96859 0.033867001 0.045228896 -0.052726787 0.10909889 -124.96859 0 1139600 -124.96859 -124.96859 0.034492371 0.14924699 0.024729881 -0.070499761 -124.96859 0 1139700 -124.96859 -124.96859 0.0062409891 0.010686594 0.0037536573 0.004282716 -124.96859 0 1139800 -124.96859 -124.96859 2.9948424e-06 2.323098e-05 -1.6730587e-05 2.4841344e-06 -124.96859 0 1139900 -124.96859 -124.96859 -1.7246649e-06 -3.0863332e-06 -3.9611144e-07 -1.69155e-06 -124.96859 0 1140000 -124.96859 -124.96859 -2.3522237e-08 6.3198968e-08 -3.3228949e-08 -1.0053673e-07 -124.96859 0 1140090 -124.96859 -124.96859 6.0562561e-09 1.0095708e-08 6.1233708e-09 1.9496897e-09 -124.96859 0 Loop time of 1.1772 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.968574828 -124.968593819 -124.968593819 Force two-norm initial, final = 0.0628787 3.07204e-11 Force max component initial, final = 0.0616178 2.5019e-11 Final line search alpha, max atom move = 1 2.5019e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98545 | 0.98545 | 0.98545 | 0.0 | 83.71 Neigh | 0.015971 | 0.015971 | 0.015971 | 0.0 | 1.36 Comm | 0.04347 | 0.04347 | 0.04347 | 0.0 | 3.69 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.08 Other | | 0.1312 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1140090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140090 -124.9739 -124.9739 -11.638215 3.8075553 -0.036987391 -38.685212 -124.9739 0 1140100 -124.97394 -124.97394 -9.7265704 -15.747817 -15.443663 2.0117682 -124.97394 0 1140200 -124.97395 -124.97395 0.31895136 0.05355722 -0.0079990291 0.91129588 -124.97395 0 1140300 -124.97395 -124.97395 0.18246572 0.027862572 0.23605889 0.28347569 -124.97395 0 1140400 -124.97395 -124.97395 0.10345385 0.16330805 0.20541014 -0.058356624 -124.97395 0 1140500 -124.97395 -124.97395 -0.048544416 -0.08410786 -0.048326505 -0.013198882 -124.97395 0 1140600 -124.97395 -124.97395 -0.040743792 -0.033369513 -0.019144942 -0.069716921 -124.97395 0 1140700 -124.97395 -124.97395 -0.0050489013 -0.0023597248 -0.0064116156 -0.0063753634 -124.97395 0 1140800 -124.97395 -124.97395 0.0014796773 0.0048793299 -0.0012087471 0.00076844891 -124.97395 0 1140900 -124.97395 -124.97395 6.6105115e-07 1.5440961e-06 -6.5408695e-06 6.9799268e-06 -124.97395 0 1141000 -124.97395 -124.97395 -7.7041921e-09 -3.9741372e-09 -1.2500312e-08 -6.6381268e-09 -124.97395 0 1141014 -124.97395 -124.97395 3.3172021e-09 -1.1794342e-08 3.1430125e-08 -9.6841766e-09 -124.97395 0 Loop time of 1.54009 on 1 procs for 924 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 = -124.973899679 -124.973949439 -124.973949439 Force two-norm initial, final = 0.0983038 8.98085e-11 Force max component initial, final = 0.0958694 7.78869e-11 Final line search alpha, max atom move = 1 7.78869e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 83.77 Neigh | 0.019224 | 0.019224 | 0.019224 | 0.0 | 1.25 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 3.36 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1776 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1141014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141014 -124.9876 -124.9876 -30.164488 9.2778173 -0.1525458 -99.618736 -124.9876 0 1141100 -124.98792 -124.98792 -0.54719069 -0.76441343 -0.25451426 -0.62264439 -124.98792 0 1141200 -124.98793 -124.98793 0.10719726 0.33807561 0.59642721 -0.61291102 -124.98793 0 1141300 -124.98793 -124.98793 -0.0629626 0.0014325942 -0.048404302 -0.14191609 -124.98793 0 1141400 -124.98793 -124.98793 -0.0056840549 -0.0019523845 -0.0058317822 -0.009267998 -124.98793 0 1141500 -124.98793 -124.98793 -0.0012470491 -0.0053143401 0.0038806455 -0.0023074527 -124.98793 0 1141600 -124.98793 -124.98793 -0.0077361502 0.0049210061 -0.020624017 -0.0075054398 -124.98793 0 1141700 -124.98793 -124.98793 -0.0021190865 -0.0021677143 -0.0023891986 -0.0018003464 -124.98793 0 1141758 -124.98793 -124.98793 7.6314846e-05 0.0013127191 0.0012673724 -0.002351147 -124.98793 0 Loop time of 1.22775 on 1 procs for 744 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 = -124.987599366 -124.987934123 -124.987934123 Force two-norm initial, final = 0.252961 7.41808e-06 Force max component initial, final = 0.246864 5.82633e-06 Final line search alpha, max atom move = 1 5.82633e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97235 | 0.97235 | 0.97235 | 0.0 | 79.20 Neigh | 0.079998 | 0.079998 | 0.079998 | 0.0 | 6.52 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 3.63 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.07 Other | | 0.1298 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1141758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141758 -125.00991 -125.00991 -50.983096 11.542159 -3.1258717 -161.36558 -125.00991 0 1141800 -125.01072 -125.01072 -3.1486907 -2.2932601 -1.6374997 -5.5153124 -125.01072 0 1141900 -125.01079 -125.01079 7.2445517 10.984739 1.4878908 9.2610248 -125.01079 0 1142000 -125.0108 -125.0108 -0.038579536 -0.024632742 -0.03776923 -0.053336634 -125.0108 0 1142100 -125.0108 -125.0108 0.0088461063 -0.027112754 0.018764642 0.03488643 -125.0108 0 1142200 -125.0108 -125.0108 3.9660125e-06 6.8139415e-05 1.63698e-05 -7.2611177e-05 -125.0108 0 1142300 -125.0108 -125.0108 -1.5066097e-06 2.4187029e-06 -1.236194e-05 5.4234082e-06 -125.0108 0 1142400 -125.0108 -125.0108 1.0077438e-07 -5.0017267e-07 4.4781694e-07 3.5467889e-07 -125.0108 0 1142473 -125.0108 -125.0108 1.5370403e-09 3.4488566e-09 3.7512217e-09 -2.5889573e-09 -125.0108 0 Loop time of 1.32905 on 1 procs for 715 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 = -125.009911988 -125.010797561 -125.010797561 Force two-norm initial, final = 0.408991 2.56465e-11 Force max component initial, final = 0.399833 9.29323e-12 Final line search alpha, max atom move = 1 9.29323e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96176 | 0.96176 | 0.96176 | 0.0 | 72.36 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 11.91 Comm | 0.060121 | 0.060121 | 0.060121 | 0.0 | 4.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1479 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142473 -125.04118 -125.04118 -66.031711 18.418138 0.63526302 -217.14853 -125.04118 0 1142500 -125.04266 -125.04266 -8.0922874 -9.6826985 9.1536084 -23.747772 -125.04266 0 1142600 -125.04284 -125.04284 -2.1159519 -1.7392518 -3.226529 -1.3820749 -125.04284 0 1142700 -125.04285 -125.04285 0.036602133 0.078586301 0.016939989 0.014280109 -125.04285 0 1142800 -125.04285 -125.04285 -0.0074077 0.032866019 -0.037236033 -0.017853086 -125.04285 0 1142900 -125.04285 -125.04285 0.00079014228 -0.010997008 0.00019348309 0.013173952 -125.04285 0 1143000 -125.04285 -125.04285 -0.00021051359 0.0025891159 0.0024383656 -0.0056590222 -125.04285 0 1143100 -125.04285 -125.04285 0.00058572438 0.0037962446 -0.00069519697 -0.0013438745 -125.04285 0 1143200 -125.04285 -125.04285 0.00046134706 -0.00023392468 -0.00026724358 0.0018852094 -125.04285 0 1143300 -125.04285 -125.04285 -3.033992e-07 -2.7461326e-07 -4.0610942e-07 -2.2947492e-07 -125.04285 0 1143340 -125.04285 -125.04285 2.2237362e-09 6.9680755e-09 -1.0533259e-08 1.0236392e-08 -125.04285 0 Loop time of 1.51788 on 1 procs for 867 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 = -125.041175565 -125.042850654 -125.042850654 Force two-norm initial, final = 0.551116 9.21024e-11 Force max component initial, final = 0.53795 2.60885e-11 Final line search alpha, max atom move = 1 2.60885e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 79.99 Neigh | 0.089854 | 0.089854 | 0.089854 | 0.0 | 5.92 Comm | 0.064252 | 0.064252 | 0.064252 | 0.0 | 4.23 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.07 Other | | 0.1484 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1143340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143340 -125.08184 -125.08184 -86.114582 20.633212 -1.174453 -277.80251 -125.08184 0 1143400 -125.0845 -125.0845 10.763438 28.638132 30.129411 -26.477229 -125.0845 0 1143500 -125.0846 -125.0846 -0.97305575 -1.6089581 -0.36474107 -0.94546811 -125.0846 0 1143600 -125.0846 -125.0846 -0.048908337 -0.092136302 -0.018507291 -0.036081418 -125.0846 0 1143700 -125.0846 -125.0846 -0.0012632834 0.00076355652 -0.005888691 0.0013352843 -125.0846 0 1143800 -125.0846 -125.0846 -0.0025190369 -0.0060053562 0.0070054334 -0.0085571879 -125.0846 0 1143900 -125.0846 -125.0846 -0.0080509879 -0.0091121647 -0.0066142396 -0.0084265594 -125.0846 0 1143980 -125.0846 -125.0846 0.00022898533 0.00099019505 0.00023636591 -0.00053960498 -125.0846 0 Loop time of 1.53446 on 1 procs for 640 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 = -125.081840225 -125.084600886 -125.084600886 Force two-norm initial, final = 0.70423 3.65169e-06 Force max component initial, final = 0.688036 2.45155e-06 Final line search alpha, max atom move = 1 2.45155e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 76.24 Neigh | 0.11529 | 0.11529 | 0.11529 | 0.0 | 7.51 Comm | 0.074455 | 0.074455 | 0.074455 | 0.0 | 4.85 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.05 Other | | 0.1739 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 1143980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143980 -125.13244 -125.13244 -105.92375 20.591829 -1.4128948 -336.95019 -125.13244 0 1144000 -125.13585 -125.13585 -32.505368 -21.606518 -81.478407 5.5688202 -125.13585 0 1144100 -125.13648 -125.13648 3.2193915 26.009356 -12.092234 -4.2589472 -125.13648 0 1144200 -125.13655 -125.13655 0.60951004 0.34378158 0.51825546 0.96649309 -125.13655 0 1144300 -125.13655 -125.13655 0.41700971 0.79039074 0.47207646 -0.011438063 -125.13655 0 1144400 -125.13655 -125.13655 -0.015137435 0.13283419 -0.043017266 -0.13522923 -125.13655 0 1144500 -125.13655 -125.13655 0.010176703 -0.086361195 -0.026356479 0.14324778 -125.13655 0 1144600 -125.13655 -125.13655 0.010699795 0.15437804 -0.048471517 -0.073807139 -125.13655 0 1144700 -125.13655 -125.13655 -0.070327287 -0.0473896 -0.19071182 0.027119561 -125.13655 0 1144800 -125.13655 -125.13655 -8.0458467e-05 0.00038580016 6.2276559e-05 -0.00068945213 -125.13655 0 1144900 -125.13655 -125.13655 -2.2059858e-06 7.1196515e-05 -0.00010099989 2.3185415e-05 -125.13655 0 1145000 -125.13655 -125.13655 -1.4917708e-08 2.6550291e-07 -6.5456587e-07 3.4430983e-07 -125.13655 0 1145100 -125.13655 -125.13655 4.8204746e-09 3.5656048e-08 -4.4142526e-09 -1.6780372e-08 -125.13655 0 1145200 -125.13655 -125.13655 -4.1621348e-09 1.170724e-10 -2.7309694e-09 -9.8725075e-09 -125.13655 0 1145232 -125.13655 -125.13655 6.7775371e-10 6.8543587e-11 7.8643779e-10 1.1782797e-09 -125.13655 0 Loop time of 2.50181 on 1 procs for 1252 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 = -125.132435241 -125.136549771 -125.136549771 Force two-norm initial, final = 0.8533 3.98741e-12 Force max component initial, final = 0.834255 2.91729e-12 Final line search alpha, max atom move = 1 2.91729e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8523 | 1.8523 | 1.8523 | 0.0 | 74.04 Neigh | 0.27402 | 0.27402 | 0.27402 | 0.0 | 10.95 Comm | 0.071049 | 0.071049 | 0.071049 | 0.0 | 2.84 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.010291 | 0.010291 | 0.010291 | 0.0 | 0.41 Other | | 0.2939 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145232 -125.19349 -125.19349 -124.1419 20.921263 -0.045810624 -393.30115 -125.19349 0 1145300 -125.19906 -125.19906 -2.4999432 6.5355049 -6.1376124 -7.8977222 -125.19906 0 1145400 -125.19921 -125.19921 15.553763 24.684042 -2.8522813 24.829529 -125.19921 0 1145500 -125.19923 -125.19923 -0.12751937 -0.27315097 0.13904785 -0.248455 -125.19923 0 1145600 -125.19923 -125.19923 -0.14811124 -0.43599021 0.18132182 -0.18966533 -125.19923 0 1145700 -125.19923 -125.19923 -0.010979511 0.018190582 -0.026924251 -0.024204863 -125.19923 0 1145800 -125.19923 -125.19923 -0.00017395191 3.5276805e-05 -0.00029577999 -0.00026135254 -125.19923 0 1145900 -125.19923 -125.19923 -2.907572e-05 -9.9949838e-05 -4.027554e-05 5.2998219e-05 -125.19923 0 1146000 -125.19923 -125.19923 4.6351682e-10 -5.7431113e-08 3.9427666e-08 1.9393997e-08 -125.19923 0 1146059 -125.19923 -125.19923 -1.4397531e-09 -5.1155997e-09 2.9518924e-10 5.01151e-10 -125.19923 0 Loop time of 1.39789 on 1 procs for 827 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 = -125.193494965 -125.19922703 -125.19922703 Force two-norm initial, final = 0.995539 1.30107e-11 Force max component initial, final = 0.973389 1.26542e-11 Final line search alpha, max atom move = 1 1.26542e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 75.89 Neigh | 0.13184 | 0.13184 | 0.13184 | 0.0 | 9.43 Comm | 0.063513 | 0.063513 | 0.063513 | 0.0 | 4.54 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1407 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 131 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146059 -125.26547 -125.26547 -143.33345 16.566795 0.32990082 -446.89704 -125.26547 0 1146100 -125.2726 -125.2726 12.459758 20.996482 -2.5443069 18.927101 -125.2726 0 1146200 -125.27301 -125.27301 1.8943083 5.0260185 7.2430824 -6.5861761 -125.27301 0 1146300 -125.27304 -125.27304 0.88353647 1.597011 0.4695158 0.58408259 -125.27304 0 1146400 -125.27304 -125.27304 0.048440027 0.34725191 -0.31833585 0.11640402 -125.27304 0 1146500 -125.27304 -125.27304 0.12689768 0.20470638 0.11811003 0.057876623 -125.27304 0 1146600 -125.27304 -125.27304 0.003991958 -0.022958456 0.096076578 -0.061142248 -125.27304 0 1146700 -125.27304 -125.27304 -0.00028823654 -0.00077082165 -0.0018569416 0.0017630536 -125.27304 0 1146753 -125.27304 -125.27304 0.0017546095 0.0021265299 0.00067383526 0.0024634634 -125.27304 0 Loop time of 1.19773 on 1 procs for 694 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 = -125.265465997 -125.273037191 -125.273037191 Force two-norm initial, final = 1.13043 1.21925e-05 Force max component initial, final = 1.10552 6.09415e-06 Final line search alpha, max atom move = 1 6.09415e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88362 | 0.88362 | 0.88362 | 0.0 | 73.77 Neigh | 0.15848 | 0.15848 | 0.15848 | 0.0 | 13.23 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 4.33 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1029 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 155 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146753 -125.34842 -125.34842 -163.58626 6.2149236 1.3442776 -498.31798 -125.34842 0 1146800 -125.35737 -125.35737 8.9554845 -69.350416 63.54126 32.67561 -125.35737 0 1146900 -125.35793 -125.35793 -7.57118 -11.277781 6.963598 -18.399357 -125.35793 0 1147000 -125.35798 -125.35798 -1.2033246 0.51674844 -4.8661697 0.73944743 -125.35798 0 1147100 -125.35799 -125.35799 0.11871906 0.029247284 0.37480874 -0.047898829 -125.35799 0 1147200 -125.35799 -125.35799 -0.0046061058 -0.048572759 0.020431176 0.014323266 -125.35799 0 1147300 -125.35799 -125.35799 0.0088446526 0.0012856797 0.02187073 0.0033775479 -125.35799 0 1147400 -125.35799 -125.35799 2.470329e-05 -0.00019409636 0.00017827344 8.993279e-05 -125.35799 0 1147500 -125.35799 -125.35799 -6.3025244e-07 -3.3310371e-07 -7.1193238e-07 -8.4572124e-07 -125.35799 0 1147600 -125.35799 -125.35799 -1.7883575e-09 -2.4139473e-09 -2.79885e-09 -1.5227521e-10 -125.35799 0 1147644 -125.35799 -125.35799 3.3339809e-09 7.4695855e-09 -2.6409366e-09 5.1732938e-09 -125.35799 0 Loop time of 1.61726 on 1 procs for 891 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 = -125.348424683 -125.357985801 -125.357985801 Force two-norm initial, final = 1.2595 2.36902e-11 Force max component initial, final = 1.23208 1.84561e-11 Final line search alpha, max atom move = 1 1.84561e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 74.75 Neigh | 0.19211 | 0.19211 | 0.19211 | 0.0 | 11.88 Comm | 0.054597 | 0.054597 | 0.054597 | 0.0 | 3.38 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1604 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 198 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147644 -125.44163 -125.44163 -177.26056 -4.1856422 6.3960922 -533.99213 -125.44163 0 1147700 -125.45254 -125.45254 1.2987688 -17.822826 5.3954801 16.323652 -125.45254 0 1147800 -125.45291 -125.45291 -0.26760164 3.4566491 -3.5669054 -0.69254865 -125.45291 0 1147900 -125.45296 -125.45296 -0.27138135 -0.72726827 0.05262606 -0.13950184 -125.45296 0 1148000 -125.45296 -125.45296 0.27746966 0.2419158 0.04405168 0.54644149 -125.45296 0 1148100 -125.45297 -125.45297 0.0090535665 0.0026114403 0.038873351 -0.014324092 -125.45297 0 1148200 -125.45297 -125.45297 0.012989322 0.06670356 -0.078015764 0.05028017 -125.45297 0 1148300 -125.45297 -125.45297 0.0021642726 0.0013528114 0.0062410156 -0.0011010091 -125.45297 0 1148400 -125.45297 -125.45297 0.0027710915 0.00071058211 0.0074194941 0.00018319825 -125.45297 0 1148500 -125.45297 -125.45297 4.7438119e-06 3.965533e-06 5.0624181e-06 5.2034845e-06 -125.45297 0 1148600 -125.45297 -125.45297 1.6613071e-07 2.9887518e-07 3.7864409e-08 1.6165255e-07 -125.45297 0 1148654 -125.45297 -125.45297 2.1333282e-09 3.0197223e-09 6.2064605e-09 -2.8261981e-09 -125.45297 0 Loop time of 2.16735 on 1 procs for 1010 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 = -125.441632966 -125.452965107 -125.452965107 Force two-norm initial, final = 1.3501 2.36767e-11 Force max component initial, final = 1.31952 1.5328e-11 Final line search alpha, max atom move = 1 1.5328e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 69.43 Neigh | 0.36672 | 0.36672 | 0.36672 | 0.0 | 16.92 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 4.67 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.05 Other | | 0.1934 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 173 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148654 -125.54268 -125.54268 -188.34476 -22.597176 13.026565 -555.46367 -125.54268 0 1148700 -125.55456 -125.55456 -28.815215 -57.813818 -22.501318 -6.1305097 -125.55456 0 1148800 -125.55525 -125.55525 -0.37211363 1.9562372 0.65208416 -3.7246622 -125.55525 0 1148900 -125.55528 -125.55528 -0.92263851 -0.4176336 -1.0287856 -1.3214963 -125.55528 0 1149000 -125.55528 -125.55528 0.021088646 0.024697096 0.010409694 0.028159149 -125.55528 0 1149100 -125.55528 -125.55528 -0.049017676 -0.050730834 -0.10148575 0.0051635534 -125.55528 0 1149200 -125.55528 -125.55528 -0.00062850251 7.8634152e-05 -0.0004838008 -0.0014803409 -125.55528 0 1149300 -125.55528 -125.55528 -1.8507365e-05 -0.00010004784 -5.1588925e-05 9.6114666e-05 -125.55528 0 1149400 -125.55528 -125.55528 1.0495267e-06 9.4119553e-07 1.194631e-06 1.0127536e-06 -125.55528 0 1149500 -125.55528 -125.55528 4.848403e-10 1.8631887e-11 3.5509577e-09 -2.1150687e-09 -125.55528 0 1149600 -125.55528 -125.55528 1.9195567e-09 4.3542378e-10 2.1944947e-09 3.1287515e-09 -125.55528 0 1149656 -125.55528 -125.55528 8.8476907e-10 1.3347024e-09 6.7370608e-10 6.458987e-10 -125.55528 0 Loop time of 1.69655 on 1 procs for 1002 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 = -125.542680321 -125.555279915 -125.555279915 Force two-norm initial, final = 1.40588 4.21217e-12 Force max component initial, final = 1.37174 3.29362e-12 Final line search alpha, max atom move = 1 3.29362e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 73.19 Neigh | 0.19781 | 0.19781 | 0.19781 | 0.0 | 11.66 Comm | 0.058132 | 0.058132 | 0.058132 | 0.0 | 3.43 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.06 Other | | 0.1976 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 177 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149656 -125.64694 -125.64694 -188.99673 -44.20572 25.71692 -548.5014 -125.64694 0 1149700 -125.65844 -125.65844 24.36726 -11.012747 49.887404 34.227124 -125.65844 0 1149800 -125.65939 -125.65939 -4.6445771 -10.816382 3.5351737 -6.6525225 -125.65939 0 1149900 -125.65942 -125.65942 -0.15776093 -0.50355234 -0.045179393 0.075448961 -125.65942 0 1150000 -125.65942 -125.65942 0.54276907 0.14190955 0.61959392 0.86680376 -125.65942 0 1150100 -125.65942 -125.65942 -0.036832003 -0.063896503 0.011646447 -0.058245954 -125.65942 0 1150200 -125.65942 -125.65942 -0.03030787 -0.033635456 -0.048508519 -0.0087796343 -125.65942 0 1150300 -125.65942 -125.65942 -0.0036059237 -0.0069143367 -0.00036637214 -0.0035370623 -125.65942 0 1150400 -125.65942 -125.65942 7.5071157e-06 5.0171192e-05 4.8181606e-05 -7.5831451e-05 -125.65942 0 1150500 -125.65942 -125.65942 -1.1812238e-07 -9.2097204e-07 5.8283428e-07 -1.622938e-08 -125.65942 0 1150600 -125.65942 -125.65942 3.2937767e-09 3.1372744e-08 2.0388325e-08 -4.1879739e-08 -125.65942 0 1150632 -125.65942 -125.65942 -1.9551503e-09 -1.6240404e-09 -6.1114346e-09 1.8700239e-09 -125.65942 0 Loop time of 2.177 on 1 procs for 976 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 = -125.646937709 -125.659416759 -125.659416759 Force two-norm initial, final = 1.39285 1.67157e-11 Force max component initial, final = 1.35369 1.5074e-11 Final line search alpha, max atom move = 1 1.5074e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6701 | 1.6701 | 1.6701 | 0.0 | 76.72 Neigh | 0.17564 | 0.17564 | 0.17564 | 0.0 | 8.07 Comm | 0.063982 | 0.063982 | 0.063982 | 0.0 | 2.94 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.05 Other | | 0.2659 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 155 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150632 -125.74577 -125.74577 -177.22282 -72.333466 42.688099 -502.02308 -125.74577 0 1150700 -125.7559 -125.7559 -13.80822 29.084088 -34.691844 -35.816905 -125.7559 0 1150800 -125.75633 -125.75633 0.43931318 0.64600912 0.23386686 0.43806358 -125.75633 0 1150900 -125.75636 -125.75636 -0.90184145 -1.6152003 -1.4848537 0.39452962 -125.75636 0 1151000 -125.75636 -125.75636 0.015357519 0.25561511 -0.11708239 -0.092460165 -125.75636 0 1151100 -125.75636 -125.75636 -0.0011492272 0.004363911 -0.0014212464 -0.0063903461 -125.75636 0 1151200 -125.75636 -125.75636 7.954439e-05 0.00010582909 5.473264e-05 7.8071444e-05 -125.75636 0 1151300 -125.75636 -125.75636 -9.0659298e-07 -7.8319592e-07 -1.2667907e-06 -6.6979237e-07 -125.75636 0 1151400 -125.75636 -125.75636 1.1654392e-08 -7.341532e-08 6.3664786e-08 4.4713708e-08 -125.75636 0 1151500 -125.75636 -125.75636 4.7391135e-10 -1.5049471e-09 2.1195815e-09 8.0709958e-10 -125.75636 0 1151522 -125.75636 -125.75636 -7.1329731e-09 -1.1013022e-08 -3.4684169e-09 -6.917481e-09 -125.75636 0 Loop time of 2.88856 on 1 procs for 890 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 = -125.745768223 -125.756357375 -125.756357375 Force two-norm initial, final = 1.28653 3.33351e-11 Force max component initial, final = 1.23824 2.71471e-11 Final line search alpha, max atom move = 1 2.71471e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2713 | 2.2713 | 2.2713 | 0.0 | 78.63 Neigh | 0.22009 | 0.22009 | 0.22009 | 0.0 | 7.62 Comm | 0.083884 | 0.083884 | 0.083884 | 0.0 | 2.90 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.04 Other | | 0.312 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 154 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 : 1151522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151522 -125.82758 -125.82758 -144.18952 -100.34816 68.035435 -400.25585 -125.82758 0 1151600 -125.83422 -125.83422 1.9696406 3.0179115 2.5787806 0.31222964 -125.83422 0 1151700 -125.83431 -125.83431 0.88122763 0.0072716759 1.4299058 1.2065054 -125.83431 0 1151800 -125.83432 -125.83432 -0.26214181 -0.53575623 -0.5517858 0.30111661 -125.83432 0 1151900 -125.83432 -125.83432 0.092533039 0.21924738 0.0993164 -0.040964658 -125.83432 0 1152000 -125.83432 -125.83432 -0.01282662 -0.016093401 -0.012049114 -0.010337346 -125.83432 0 1152100 -125.83432 -125.83432 -0.00015922004 0.00032524698 -0.0003711637 -0.0004317434 -125.83432 0 1152200 -125.83432 -125.83432 0.00030296598 0.00025464289 0.00029313019 0.00036112486 -125.83432 0 1152300 -125.83432 -125.83432 -2.1087061e-09 -6.0312383e-10 -6.9418196e-10 -5.0288126e-09 -125.83432 0 1152393 -125.83432 -125.83432 -1.2937111e-10 2.4388883e-11 1.6222988e-09 -2.034801e-09 -125.83432 0 Loop time of 1.61882 on 1 procs for 871 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 = -125.827581806 -125.834323225 -125.834323225 Force two-norm initial, final = 1.05597 8.41629e-12 Force max component initial, final = 0.986698 5.01668e-12 Final line search alpha, max atom move = 1 5.01668e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 69.61 Neigh | 0.23251 | 0.23251 | 0.23251 | 0.0 | 14.36 Comm | 0.078523 | 0.078523 | 0.078523 | 0.0 | 4.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.1797 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 Neighbor list builds = 138 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152393 -125.87985 -125.87985 -97.978803 -131.42687 94.015141 -256.52468 -125.87985 0 1152400 -125.88158 -125.88158 -16.396519 -33.760362 -48.948998 33.519804 -125.88158 0 1152500 -125.88248 -125.88248 -10.885965 -6.6654436 -11.82264 -14.169811 -125.88248 0 1152600 -125.88249 -125.88249 0.17483535 0.52870015 -0.14866065 0.14446656 -125.88249 0 1152700 -125.88249 -125.88249 -0.015229014 -0.061949344 0.0057932322 0.01046907 -125.88249 0 1152800 -125.88249 -125.88249 0.017905878 -0.030393117 0.010321335 0.073789417 -125.88249 0 1152900 -125.88249 -125.88249 0.0036319083 -0.00077735646 0.0028868919 0.0087861895 -125.88249 0 1153000 -125.88249 -125.88249 8.2634044e-05 0.00078339241 -0.00034369039 -0.00019179989 -125.88249 0 1153100 -125.88249 -125.88249 2.7989207e-05 1.7082664e-05 4.2021716e-05 2.4863242e-05 -125.88249 0 1153200 -125.88249 -125.88249 -4.8496981e-08 -6.3068579e-08 -4.5635015e-08 -3.6787348e-08 -125.88249 0 1153300 -125.88249 -125.88249 1.691548e-09 -5.805681e-09 1.1029483e-08 -1.4915765e-10 -125.88249 0 1153355 -125.88249 -125.88249 3.7483953e-10 1.453806e-09 5.0034716e-10 -8.2963452e-10 -125.88249 0 Loop time of 1.53967 on 1 procs for 962 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 = -125.879848405 -125.882489982 -125.882489982 Force two-norm initial, final = 0.760899 5.88773e-12 Force max component initial, final = 0.632118 3.58202e-12 Final line search alpha, max atom move = 1 3.58202e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 75.45 Neigh | 0.1662 | 0.1662 | 0.1662 | 0.0 | 10.79 Comm | 0.054389 | 0.054389 | 0.054389 | 0.0 | 3.53 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1561 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153355 -125.89601 -125.89601 -27.711248 -134.93974 123.33851 -71.532515 -125.89601 0 1153400 -125.89627 -125.89627 -2.4447839 -9.9881774 1.5410922 1.1127336 -125.89627 0 1153500 -125.89629 -125.89629 -4.3962032 -5.1954182 -0.89094476 -7.1022467 -125.89629 0 1153600 -125.89629 -125.89629 0.23326332 0.14814177 0.34348447 0.20816372 -125.89629 0 1153700 -125.89629 -125.89629 -0.12163163 -0.072825318 -0.20851559 -0.083553964 -125.89629 0 1153800 -125.89629 -125.89629 0.11705725 0.14382397 0.1250915 0.082256278 -125.89629 0 1153900 -125.89629 -125.89629 0.00022904929 0.0013172862 0.0026018972 -0.0032320356 -125.89629 0 1154000 -125.89629 -125.89629 0.012257123 0.014113454 0.019940789 0.0027171251 -125.89629 0 1154100 -125.89629 -125.89629 0.00028450878 0.00062540873 0.00060053583 -0.00037241823 -125.89629 0 1154200 -125.89629 -125.89629 8.4744597e-07 8.2726608e-07 8.4675169e-07 8.6832014e-07 -125.89629 0 1154300 -125.89629 -125.89629 9.3582116e-09 -1.1301323e-08 9.6091919e-09 2.9766766e-08 -125.89629 0 1154400 -125.89629 -125.89629 9.2847986e-09 9.3607733e-09 7.9283909e-09 1.0565231e-08 -125.89629 0 1154500 -125.89629 -125.89629 1.3472175e-09 2.7335416e-09 3.6451304e-10 9.4359804e-10 -125.89629 0 1154561 -125.89629 -125.89629 8.3642342e-10 3.8412058e-10 1.9533697e-09 1.7178001e-10 -125.89629 0 Loop time of 1.70956 on 1 procs for 1206 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 = -125.896008659 -125.896287888 -125.896287888 Force two-norm initial, final = 0.485408 5.01472e-12 Force max component initial, final = 0.332428 4.81064e-12 Final line search alpha, max atom move = 1 4.81064e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3964 | 1.3964 | 1.3964 | 0.0 | 81.68 Neigh | 0.074492 | 0.074492 | 0.074492 | 0.0 | 4.36 Comm | 0.060841 | 0.060841 | 0.060841 | 0.0 | 3.56 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.07 Other | | 0.1763 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 1154561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154561 -125.87977 -125.87977 32.497035 -131.99998 139.80432 89.686762 -125.87977 0 1154600 -125.88014 -125.88014 0.59115009 -0.043683204 -0.36381968 2.1809532 -125.88014 0 1154700 -125.88016 -125.88016 -0.14282986 -0.29347761 -0.25126409 0.11625212 -125.88016 0 1154800 -125.88016 -125.88016 -0.075790856 -0.18467077 -0.14782514 0.10512334 -125.88016 0 1154900 -125.88016 -125.88016 0.036726307 -0.080411785 0.05744438 0.13314632 -125.88016 0 1155000 -125.88016 -125.88016 0.00036982197 -0.0022492836 -0.00076216309 0.0041209126 -125.88016 0 1155056 -125.88016 -125.88016 0.0010228252 -0.002321074 0.00083988801 0.0045496617 -125.88016 0 Loop time of 0.739066 on 1 procs for 495 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 = -125.879771185 -125.88015882 -125.88015882 Force two-norm initial, final = 0.525246 1.32493e-05 Force max component initial, final = 0.344388 1.12071e-05 Final line search alpha, max atom move = 1 1.12071e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58165 | 0.58165 | 0.58165 | 0.0 | 78.70 Neigh | 0.059892 | 0.059892 | 0.059892 | 0.0 | 8.10 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 3.70 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.07 Other | | 0.06955 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 1155056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155056 -125.84302 -125.84302 77.373707 -116.6549 145.74944 203.02658 -125.84302 0 1155100 -125.84448 -125.84448 5.7671135 2.390457 7.9321613 6.9787222 -125.84448 0 1155200 -125.84457 -125.84457 0.25906254 0.82403889 0.18068231 -0.22753359 -125.84457 0 1155300 -125.84458 -125.84458 -0.45592044 0.56436371 -1.3612145 -0.57091056 -125.84458 0 1155400 -125.84458 -125.84458 -0.054689492 0.083157611 -0.16735941 -0.079866672 -125.84458 0 1155500 -125.84458 -125.84458 0.019452472 0.022420266 0.021278152 0.014658999 -125.84458 0 1155600 -125.84458 -125.84458 0.00023643791 7.1331891e-05 0.0002588572 0.00037912465 -125.84458 0 1155700 -125.84458 -125.84458 2.568011e-07 1.1745895e-07 1.1739845e-06 -5.2104015e-07 -125.84458 0 1155800 -125.84458 -125.84458 1.0025078e-07 4.9032877e-07 -2.6926936e-07 7.9692933e-08 -125.84458 0 1155900 -125.84458 -125.84458 -2.5649491e-09 -7.6710056e-09 4.3074852e-09 -4.3313269e-09 -125.84458 0 1155933 -125.84458 -125.84458 3.9984065e-09 8.1742475e-09 4.130189e-09 -3.0921696e-10 -125.84458 0 Loop time of 1.55512 on 1 procs for 877 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 = -125.843019435 -125.844576332 -125.844576332 Force two-norm initial, final = 0.689449 2.28246e-11 Force max component initial, final = 0.500166 2.01463e-11 Final line search alpha, max atom move = 1 2.01463e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1899 | 1.1899 | 1.1899 | 0.0 | 76.52 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 7.39 Comm | 0.087337 | 0.087337 | 0.087337 | 0.0 | 5.62 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1618 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 1155933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155933 -125.79825 -125.79825 95.060221 -98.766744 130.66345 253.28396 -125.79825 0 1156000 -125.80053 -125.80053 4.7194922 19.988173 -14.021233 8.1915365 -125.80053 0 1156100 -125.80059 -125.80059 -0.2364925 0.00037330137 -0.27489431 -0.43495647 -125.80059 0 1156200 -125.80059 -125.80059 0.028425481 0.44529837 -0.064079836 -0.29594209 -125.80059 0 1156300 -125.80059 -125.80059 0.1302437 0.19602727 0.11898687 0.075716957 -125.80059 0 1156400 -125.80059 -125.80059 -0.009070272 -0.013378262 -0.003579551 -0.010253003 -125.80059 0 1156500 -125.80059 -125.80059 -5.862752e-06 -6.5922016e-06 -2.1052877e-05 1.0056823e-05 -125.80059 0 1156600 -125.80059 -125.80059 1.4755232e-06 1.5217447e-06 3.7826374e-07 2.5265613e-06 -125.80059 0 1156700 -125.80059 -125.80059 -1.2421854e-08 2.4957071e-07 1.0279701e-07 -3.8963328e-07 -125.80059 0 1156800 -125.80059 -125.80059 -9.923756e-10 -2.2748121e-09 1.9438957e-09 -2.6462105e-09 -125.80059 0 1156897 -125.80059 -125.80059 4.4075251e-10 4.1976041e-10 -5.3029721e-10 1.4327943e-09 -125.80059 0 Loop time of 2.29805 on 1 procs for 964 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 = -125.798253758 -125.800587978 -125.800587978 Force two-norm initial, final = 0.757388 4.89471e-12 Force max component initial, final = 0.624097 3.53023e-12 Final line search alpha, max atom move = 1 3.53023e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7814 | 1.7814 | 1.7814 | 0.0 | 77.52 Neigh | 0.17483 | 0.17483 | 0.17483 | 0.0 | 7.61 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 4.65 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.05 Other | | 0.2335 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 1156897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156897 -125.75417 -125.75417 96.22298 -81.478535 111.69789 258.44958 -125.75417 0 1156900 -125.75437 -125.75437 52.852961 29.529285 20.790438 108.23916 -125.75437 0 1157000 -125.75647 -125.75647 -10.617948 15.812663 -34.671437 -12.995069 -125.75647 0 1157100 -125.7565 -125.7565 -0.30833939 -0.21680011 -0.44735461 -0.26086345 -125.7565 0 1157200 -125.7565 -125.7565 0.73234834 0.78716669 0.63853861 0.77133973 -125.7565 0 1157300 -125.7565 -125.7565 0.00024390027 0.0017134077 0.00067616798 -0.0016578749 -125.7565 0 1157400 -125.7565 -125.7565 2.5017595e-05 2.3340926e-05 2.7455738e-05 2.4256121e-05 -125.7565 0 1157500 -125.7565 -125.7565 1.1061145e-06 1.5014735e-06 9.9340241e-07 8.2346756e-07 -125.7565 0 1157600 -125.7565 -125.7565 2.1526387e-09 2.9124038e-09 5.676671e-09 -2.1311586e-09 -125.7565 0 1157700 -125.7565 -125.7565 -4.9109526e-09 -1.8226551e-08 1.1830669e-09 2.3106261e-09 -125.7565 0 1157746 -125.7565 -125.7565 -2.1537095e-09 -3.1385233e-09 -8.6306731e-10 -2.459538e-09 -125.7565 0 Loop time of 1.83246 on 1 procs for 849 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 = -125.754167444 -125.756500101 -125.756500101 Force two-norm initial, final = 0.737102 1.15794e-11 Force max component initial, final = 0.636974 7.73809e-12 Final line search alpha, max atom move = 1 7.73809e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 75.87 Neigh | 0.18927 | 0.18927 | 0.18927 | 0.0 | 10.33 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 3.21 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.1926 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157746 -125.71588 -125.71588 85.625595 -61.550537 91.215873 227.21145 -125.71588 0 1157800 -125.71763 -125.71763 -3.2846298 -12.742247 -3.8611856 6.7495429 -125.71763 0 1157900 -125.7177 -125.7177 0.012687927 -1.4935968 0.14449844 1.3871622 -125.7177 0 1158000 -125.7177 -125.7177 0.066234734 -0.099626822 0.084077534 0.21425349 -125.7177 0 1158100 -125.7177 -125.7177 3.6063266e-05 0.00011632618 1.1265371e-05 -1.9401756e-05 -125.7177 0 1158200 -125.7177 -125.7177 9.9388919e-07 7.271534e-06 -5.7326334e-06 1.442767e-06 -125.7177 0 1158285 -125.7177 -125.7177 1.1140667e-08 -2.9986398e-08 -3.7571393e-08 1.0097979e-07 -125.7177 0 Loop time of 1.16058 on 1 procs for 539 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 = -125.715884886 -125.717695525 -125.717695525 Force two-norm initial, final = 0.635534 2.79142e-10 Force max component initial, final = 0.560118 2.48925e-10 Final line search alpha, max atom move = 1 2.48925e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89999 | 0.89999 | 0.89999 | 0.0 | 77.55 Neigh | 0.10303 | 0.10303 | 0.10303 | 0.0 | 8.88 Comm | 0.038862 | 0.038862 | 0.038862 | 0.0 | 3.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.1179 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 Neighbor list builds = 89 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 : 1158285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158285 -125.68612 -125.68612 65.487557 -45.445375 65.413821 176.49423 -125.68612 0 1158300 -125.68701 -125.68701 -4.9561945 -9.8017672 -4.0616917 -1.0051246 -125.68701 0 1158400 -125.68722 -125.68722 -4.9771578 -7.0262174 -11.66818 3.7629243 -125.68722 0 1158500 -125.68723 -125.68723 0.22723441 0.43258551 0.23578694 0.013330778 -125.68723 0 1158600 -125.68723 -125.68723 0.040050774 0.025052597 0.055410824 0.0396889 -125.68723 0 1158700 -125.68723 -125.68723 -0.011734341 -0.015432837 -0.013434265 -0.0063359207 -125.68723 0 1158800 -125.68723 -125.68723 -0.0021111625 -0.00092866084 0.0017224104 -0.0071272369 -125.68723 0 1158900 -125.68723 -125.68723 -0.0023657892 0.00039307416 -0.00096785203 -0.0065225896 -125.68723 0 1159000 -125.68723 -125.68723 -1.7982137e-05 0.00080387783 -0.0006292252 -0.00022859904 -125.68723 0 1159049 -125.68723 -125.68723 0.00013715089 0.0001499067 0.00011306143 0.00014848453 -125.68723 0 Loop time of 1.65327 on 1 procs for 764 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 = -125.686118699 -125.687226122 -125.687226122 Force two-norm initial, final = 0.487866 7.51721e-07 Force max component initial, final = 0.435185 3.69712e-07 Final line search alpha, max atom move = 1 3.69712e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 78.82 Neigh | 0.10139 | 0.10139 | 0.10139 | 0.0 | 6.13 Comm | 0.063687 | 0.063687 | 0.063687 | 0.0 | 3.85 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.06 Other | | 0.1839 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 1159049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159049 -125.66633 -125.66633 45.351258 -27.168273 43.905556 119.31649 -125.66633 0 1159100 -125.6668 -125.6668 0.75765981 0.53326718 1.0856202 0.65409204 -125.6668 0 1159200 -125.66684 -125.66684 0.08892861 -0.74020339 -0.35891282 1.365902 -125.66684 0 1159300 -125.66684 -125.66684 0.010764268 0.013096136 0.019370234 -0.00017356537 -125.66684 0 1159400 -125.66684 -125.66684 0.0056886783 0.0053146303 0.0040993075 0.0076520971 -125.66684 0 1159500 -125.66684 -125.66684 -1.7430204e-05 -0.00044506739 0.0011143135 -0.00072153674 -125.66684 0 1159523 -125.66684 -125.66684 4.7838135e-06 0.00010747069 -0.00014864941 5.5530158e-05 -125.66684 0 Loop time of 0.985845 on 1 procs for 474 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 = -125.666333856 -125.666837788 -125.666837788 Force two-norm initial, final = 0.32752 7.32626e-07 Force max component initial, final = 0.294251 3.66626e-07 Final line search alpha, max atom move = 1 3.66626e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76271 | 0.76271 | 0.76271 | 0.0 | 77.37 Neigh | 0.056004 | 0.056004 | 0.056004 | 0.0 | 5.68 Comm | 0.047567 | 0.047567 | 0.047567 | 0.0 | 4.83 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.06 Other | | 0.1188 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 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 : 1159523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159523 -125.65729 -125.65729 20.70472 -14.306213 20.370284 56.05009 -125.65729 0 1159600 -125.6574 -125.6574 -0.23212961 1.085164 -0.2188712 -1.5626816 -125.6574 0 1159700 -125.6574 -125.6574 -0.07984373 -0.055852964 -0.15665555 -0.027022674 -125.6574 0 1159800 -125.6574 -125.6574 -0.0022988545 -0.0052169676 0.0017008485 -0.0033804444 -125.6574 0 1159900 -125.6574 -125.6574 0.0031990203 0.0018115979 0.0045332728 0.0032521901 -125.6574 0 1160000 -125.6574 -125.6574 1.2702298e-06 2.3779294e-06 7.8774102e-06 -6.4446502e-06 -125.6574 0 1160100 -125.6574 -125.6574 -1.0504513e-07 -9.5645732e-08 -1.2456588e-07 -9.4923777e-08 -125.6574 0 1160173 -125.6574 -125.6574 -3.8493709e-08 -3.2686659e-08 -1.0467978e-07 2.1885316e-08 -125.6574 0 Loop time of 1.4003 on 1 procs for 650 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 = -125.657290976 -125.657402104 -125.657402104 Force two-norm initial, final = 0.15443 2.77328e-10 Force max component initial, final = 0.138244 2.58197e-10 Final line search alpha, max atom move = 1 2.58197e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 77.99 Neigh | 0.06207 | 0.06207 | 0.06207 | 0.0 | 4.43 Comm | 0.040824 | 0.040824 | 0.040824 | 0.0 | 2.92 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.2044 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 1160173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160173 -125.6591 -125.6591 -4.0853757 0.56012724 -3.4176583 -9.3985961 -125.6591 0 1160200 -125.6591 -125.6591 -0.17258591 -0.25827458 -0.010925544 -0.24855759 -125.6591 0 1160300 -125.6591 -125.6591 -0.020246305 -0.0030681283 -0.065592774 0.0079219872 -125.6591 0 1160400 -125.6591 -125.6591 -0.0051035921 -6.8354286e-05 -0.0043619874 -0.010880435 -125.6591 0 1160500 -125.6591 -125.6591 -0.0029987687 -0.0077832438 -0.0024951641 0.0012821019 -125.6591 0 Loop time of 0.591199 on 1 procs for 327 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 = -125.65910175 -125.659104646 -125.659104646 Force two-norm initial, final = 0.0251762 2.16022e-05 Force max component initial, final = 0.0231823 1.91977e-05 Final line search alpha, max atom move = 1 1.91977e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.483 | 0.483 | 0.483 | 0.0 | 81.70 Neigh | 0.0041652 | 0.0041652 | 0.0041652 | 0.0 | 0.70 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 5.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.07 Other | | 0.06923 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48829 Ave neighs/atom = 420.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160500 -125.67176 -125.67176 -27.418958 15.394598 -25.070293 -72.58118 -125.67176 0 1160600 -125.67194 -125.67194 1.5273309 3.9698593 -5.6782774 6.2904108 -125.67194 0 1160700 -125.67194 -125.67194 -0.078227671 -0.20832518 0.041165094 -0.067522929 -125.67194 0 1160800 -125.67194 -125.67194 0.079696596 0.080123132 0.11369796 0.0452687 -125.67194 0 1160900 -125.67194 -125.67194 -0.032457505 -0.11746914 0.072912854 -0.05281623 -125.67194 0 1161000 -125.67194 -125.67194 0.00072062887 0.0017291851 -0.00038017798 0.00081287946 -125.67194 0 1161100 -125.67194 -125.67194 2.5164741e-05 7.6857664e-05 -6.1199003e-05 5.9835562e-05 -125.67194 0 1161200 -125.67194 -125.67194 1.0660834e-06 -3.5334122e-05 3.1575104e-06 3.5374862e-05 -125.67194 0 1161284 -125.67194 -125.67194 -5.483561e-09 1.9742501e-07 -2.6762026e-07 5.3744558e-08 -125.67194 0 Loop time of 1.24112 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.671755668 -125.671944403 -125.671944403 Force two-norm initial, final = 0.197206 8.31594e-10 Force max component initial, final = 0.179024 6.60053e-10 Final line search alpha, max atom move = 1 6.60053e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 80.58 Neigh | 0.060712 | 0.060712 | 0.060712 | 0.0 | 4.89 Comm | 0.046764 | 0.046764 | 0.046764 | 0.0 | 3.77 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.07 Other | | 0.1324 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1161284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161284 -125.69489 -125.69489 -45.924483 35.740504 -45.536438 -127.97751 -125.69489 0 1161300 -125.6954 -125.6954 2.5677047 2.5191878 7.3417107 -2.1577843 -125.6954 0 1161400 -125.69551 -125.69551 -3.3852193 -1.6526426 -4.4938097 -4.0092057 -125.69551 0 1161500 -125.69551 -125.69551 -0.009154933 -0.11577368 -0.016337266 0.10464615 -125.69551 0 1161600 -125.69551 -125.69551 -0.0056448701 -0.15619059 0.074213554 0.065042431 -125.69551 0 1161700 -125.69551 -125.69551 0.019886214 0.0061710498 0.077696337 -0.024208743 -125.69551 0 1161800 -125.69551 -125.69551 -0.0017614601 -0.0041097701 0.0021221645 -0.0032967748 -125.69551 0 1161900 -125.69551 -125.69551 -1.5102518e-05 -1.8178937e-05 -1.4189008e-05 -1.2939608e-05 -125.69551 0 1162000 -125.69551 -125.69551 -1.6783439e-07 -1.9272237e-07 -2.0476767e-07 -1.0601314e-07 -125.69551 0 1162100 -125.69551 -125.69551 -3.1801598e-09 -9.519671e-08 3.3926598e-09 8.2263571e-08 -125.69551 0 1162135 -125.69551 -125.69551 5.0519225e-09 8.9613069e-09 -1.1711299e-09 7.3655905e-09 -125.69551 0 Loop time of 1.42502 on 1 procs for 851 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 = -125.694891795 -125.695513382 -125.695513382 Force two-norm initial, final = 0.353832 3.16422e-11 Force max component initial, final = 0.315638 2.20979e-11 Final line search alpha, max atom move = 1 2.20979e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 80.01 Neigh | 0.06306 | 0.06306 | 0.06306 | 0.0 | 4.43 Comm | 0.065512 | 0.065512 | 0.065512 | 0.0 | 4.60 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.08 Other | | 0.155 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1162135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162135 -125.7276 -125.7276 -67.514583 45.096022 -66.979613 -180.66016 -125.7276 0 1162200 -125.7288 -125.7288 5.3899808 6.3528846 -0.33134752 10.148405 -125.7288 0 1162300 -125.72884 -125.72884 -0.021825185 -0.34193475 -0.065978544 0.34243774 -125.72884 0 1162400 -125.72884 -125.72884 -0.11431086 0.014029162 -0.21085059 -0.14611114 -125.72884 0 1162500 -125.72884 -125.72884 0.16590797 0.42177091 -0.016612077 0.092565067 -125.72884 0 1162600 -125.72884 -125.72884 -0.025496375 -0.091457816 0.059974545 -0.045005855 -125.72884 0 1162700 -125.72884 -125.72884 -4.6620559e-05 -0.0013005198 -0.00014655473 0.0013072129 -125.72884 0 1162800 -125.72884 -125.72884 -5.6186073e-07 -3.1462913e-05 1.2788709e-05 1.6988622e-05 -125.72884 0 1162900 -125.72884 -125.72884 8.6110816e-07 -8.292859e-07 2.6069073e-06 8.0570305e-07 -125.72884 0 1163000 -125.72884 -125.72884 -3.3726984e-08 -6.3314184e-08 -4.4202419e-08 6.3356503e-09 -125.72884 0 1163037 -125.72884 -125.72884 5.4701812e-10 4.398141e-10 1.4609467e-09 -2.5970641e-10 -125.72884 0 Loop time of 1.75953 on 1 procs for 902 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 = -125.727600517 -125.728844373 -125.728844373 Force two-norm initial, final = 0.498326 5.08277e-12 Force max component initial, final = 0.445515 3.60221e-12 Final line search alpha, max atom move = 1 3.60221e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3465 | 1.3465 | 1.3465 | 0.0 | 76.52 Neigh | 0.1126 | 0.1126 | 0.1126 | 0.0 | 6.40 Comm | 0.078915 | 0.078915 | 0.078915 | 0.0 | 4.49 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.2203 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163037 -125.768 -125.768 -80.439491 62.246187 -86.501298 -217.06336 -125.768 0 1163100 -125.7698 -125.7698 -12.191389 -20.765251 -14.859725 -0.94918945 -125.7698 0 1163200 -125.76985 -125.76985 0.54110489 1.2061959 0.33585645 0.081262339 -125.76985 0 1163300 -125.76986 -125.76986 0.40903603 0.32264319 0.94759253 -0.043127642 -125.76986 0 1163400 -125.76986 -125.76986 0.0068989865 0.0035637896 0.0058644638 0.011268706 -125.76986 0 1163500 -125.76986 -125.76986 1.0633463e-05 3.1673355e-05 -6.6518415e-06 6.8788739e-06 -125.76986 0 1163600 -125.76986 -125.76986 1.774115e-05 6.1012193e-06 2.7218147e-05 1.9904083e-05 -125.76986 0 1163700 -125.76986 -125.76986 5.3748272e-07 1.113439e-06 1.6235483e-07 3.3665438e-07 -125.76986 0 1163800 -125.76986 -125.76986 -4.2014103e-10 -4.6666669e-10 -2.8205033e-10 -5.1170608e-10 -125.76986 0 1163810 -125.76986 -125.76986 -1.4143997e-09 -8.7243567e-10 -1.9441941e-09 -1.4265694e-09 -125.76986 0 Loop time of 1.29834 on 1 procs for 773 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 = -125.767998561 -125.769856145 -125.769856145 Force two-norm initial, final = 0.608781 8.21735e-12 Force max component initial, final = 0.535188 4.79281e-12 Final line search alpha, max atom move = 1 4.79281e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98602 | 0.98602 | 0.98602 | 0.0 | 75.94 Neigh | 0.13943 | 0.13943 | 0.13943 | 0.0 | 10.74 Comm | 0.045336 | 0.045336 | 0.045336 | 0.0 | 3.49 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.1266 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1163810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163810 -125.81266 -125.81266 -88.904483 78.185239 -105.4663 -239.43239 -125.81266 0 1163900 -125.81488 -125.81488 -4.2378589 6.965372 -13.372015 -6.3069333 -125.81488 0 1164000 -125.81492 -125.81492 0.19426889 0.12271943 0.25205862 0.20802861 -125.81492 0 1164100 -125.81492 -125.81492 0.11208663 -0.034553766 0.35619467 0.014618974 -125.81492 0 1164200 -125.81492 -125.81492 -9.4885503e-05 0.0028353414 0.0026623788 -0.0057823767 -125.81492 0 1164300 -125.81492 -125.81492 -0.00027744727 -0.0014045545 -0.0027576692 0.0033298819 -125.81492 0 1164400 -125.81492 -125.81492 0.0025376917 0.0026468318 0.0032912969 0.0016749465 -125.81492 0 1164500 -125.81492 -125.81492 0.00010808709 0.001572656 0.0008192155 -0.0020676103 -125.81492 0 1164600 -125.81492 -125.81492 9.6928939e-07 9.5347154e-06 -2.0380668e-05 1.3753821e-05 -125.81492 0 1164700 -125.81492 -125.81492 -2.3152623e-07 -4.0706841e-07 -6.7319934e-08 -2.2019035e-07 -125.81492 0 1164800 -125.81492 -125.81492 -6.105236e-08 -1.060124e-07 -2.0626878e-08 -5.6517803e-08 -125.81492 0 1164856 -125.81492 -125.81492 1.3899438e-09 2.0060659e-09 -1.9488301e-10 2.3586484e-09 -125.81492 0 Loop time of 2.2951 on 1 procs for 1046 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 = -125.812663439 -125.814915667 -125.814915667 Force two-norm initial, final = 0.686431 8.68631e-12 Force max component initial, final = 0.59021 5.81449e-12 Final line search alpha, max atom move = 1 5.81449e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.84 | 1.84 | 1.84 | 0.0 | 80.17 Neigh | 0.1188 | 0.1188 | 0.1188 | 0.0 | 5.18 Comm | 0.078231 | 0.078231 | 0.078231 | 0.0 | 3.41 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.05 Other | | 0.2566 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 94 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 : 1164856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164856 -125.85587 -125.85587 -83.008696 96.027798 -121.7932 -223.26069 -125.85587 0 1164900 -125.85781 -125.85781 -3.2130212 1.239984 -8.620078 -2.2589695 -125.85781 0 1165000 -125.85791 -125.85791 -0.88390778 0.21650531 -2.0126722 -0.85555646 -125.85791 0 1165100 -125.85792 -125.85792 -0.18259276 -0.17793801 -0.26769298 -0.10214729 -125.85792 0 1165200 -125.85792 -125.85792 -0.12823848 -0.18660093 -0.11070468 -0.087409842 -125.85792 0 1165300 -125.85792 -125.85792 0.00024046901 -0.00029401858 -0.0018930486 0.0029084742 -125.85792 0 1165400 -125.85792 -125.85792 -9.6451698e-05 -0.00040888067 -0.00015788397 0.00027740954 -125.85792 0 1165500 -125.85792 -125.85792 -2.3746528e-05 -2.0932787e-05 -3.4810212e-05 -1.5496585e-05 -125.85792 0 1165546 -125.85792 -125.85792 -2.9778093e-07 5.9437047e-07 -8.0941255e-07 -6.7830072e-07 -125.85792 0 Loop time of 1.12889 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.855869022 -125.85791566 -125.85791566 Force two-norm initial, final = 0.682133 3.02005e-09 Force max component initial, final = 0.550212 1.9946e-09 Final line search alpha, max atom move = 1 1.9946e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86761 | 0.86761 | 0.86761 | 0.0 | 76.86 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 9.00 Comm | 0.043794 | 0.043794 | 0.043794 | 0.0 | 3.88 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.07 Other | | 0.1149 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 96 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 : 1165546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165546 -125.88839 -125.88839 -61.198198 114.1808 -132.45363 -165.32176 -125.88839 0 1165600 -125.88949 -125.88949 -2.6898621 -4.7612589 2.2548705 -5.5631977 -125.88949 0 1165700 -125.88956 -125.88956 0.42747225 0.77540991 1.0323911 -0.52538429 -125.88956 0 1165800 -125.88956 -125.88956 0.092994363 0.46316482 0.15701735 -0.34119908 -125.88956 0 1165900 -125.88956 -125.88956 0.017754249 0.055015211 -0.046354753 0.04460229 -125.88956 0 1166000 -125.88956 -125.88956 -0.027796147 0.013744784 -0.090060867 -0.007072356 -125.88956 0 1166100 -125.88956 -125.88956 -0.066094406 0.15597822 -0.10804459 -0.24621685 -125.88956 0 1166200 -125.88956 -125.88956 0.097757829 0.088926888 0.065207214 0.13913938 -125.88956 0 1166300 -125.88956 -125.88956 4.8451413e-05 0.00024833813 0.00018713415 -0.00029011804 -125.88956 0 1166315 -125.88956 -125.88956 0.00042470581 0.00040800834 0.00040593239 0.0004601767 -125.88956 0 Loop time of 1.23901 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.88839164 -125.889556997 -125.889556997 Force two-norm initial, final = 0.600619 2.44836e-06 Force max component initial, final = 0.407336 1.13389e-06 Final line search alpha, max atom move = 1 1.13389e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9757 | 0.9757 | 0.9757 | 0.0 | 78.75 Neigh | 0.085073 | 0.085073 | 0.085073 | 0.0 | 6.87 Comm | 0.047382 | 0.047382 | 0.047382 | 0.0 | 3.82 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.08 Other | | 0.1297 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48953 ave 48953 max 48953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48953 Ave neighs/atom = 422.009 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 : 1166315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166315 -125.89844 -125.89844 -17.276293 130.9725 -133.80664 -48.994743 -125.89844 0 1166400 -125.89862 -125.89862 -0.13299457 -0.39918894 -0.29092151 0.29112674 -125.89862 0 1166500 -125.89862 -125.89862 0.08857906 0.094650804 0.09667754 0.074408837 -125.89862 0 1166600 -125.89862 -125.89862 0.00081174135 0.0035725103 0.0055383014 -0.0066755876 -125.89862 0 1166700 -125.89862 -125.89862 7.9955637e-08 -0.00042445242 0.00011045061 0.00031424167 -125.89862 0 1166778 -125.89862 -125.89862 -7.5191754e-07 -1.184478e-06 -2.7722088e-07 -7.9405375e-07 -125.89862 0 Loop time of 1.1673 on 1 procs for 463 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 = -125.898442898 -125.898621231 -125.898621231 Force two-norm initial, final = 0.477647 1.60564e-08 Force max component initial, final = 0.329634 3.17049e-09 Final line search alpha, max atom move = 1 3.17049e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 85.87 Neigh | 0.032001 | 0.032001 | 0.032001 | 0.0 | 2.74 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.25 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.106 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48946 ave 48946 max 48946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48946 Ave neighs/atom = 421.948 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 : 1166778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166778 -125.87506 -125.87506 47.542164 140.25583 -123.05858 125.42924 -125.87506 0 1166800 -125.87565 -125.87565 -14.084547 -12.518399 -12.124062 -17.61118 -125.87565 0 1166900 -125.87572 -125.87572 0.099401082 0.12497273 0.089761888 0.083468629 -125.87572 0 1167000 -125.87572 -125.87572 -0.027932002 -0.0611545 -0.017353679 -0.0052878282 -125.87572 0 1167064 -125.87572 -125.87572 0.0074017024 0.0079676619 0.015564472 -0.0013270264 -125.87572 0 Loop time of 0.840235 on 1 procs for 286 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 = -125.875055594 -125.875718071 -125.875718071 Force two-norm initial, final = 0.558648 4.53282e-05 Force max component initial, final = 0.345507 3.83555e-05 Final line search alpha, max atom move = 1 3.83555e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.6025 | 0.6025 | 0.0 | 71.71 Neigh | 0.14231 | 0.14231 | 0.14231 | 0.0 | 16.94 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 2.89 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.04 Other | | 0.07072 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 1167064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167064 -125.81465 -125.81465 121.25871 134.64613 -101.86779 330.99779 -125.81465 0 1167100 -125.81827 -125.81827 3.5691498 10.394765 3.2715409 -2.9588568 -125.81827 0 1167200 -125.81855 -125.81855 12.28252 1.6928027 20.017048 15.137709 -125.81855 0 1167300 -125.81856 -125.81856 -0.25565367 -0.15683467 -0.27413212 -0.33599421 -125.81856 0 1167400 -125.81856 -125.81856 -0.071852642 -0.11742319 -0.016517051 -0.081617685 -125.81856 0 1167500 -125.81856 -125.81856 -0.0047819946 0.004359839 -0.0021197372 -0.016586086 -125.81856 0 1167600 -125.81856 -125.81856 -0.0055360673 -0.00063365154 0.0054734091 -0.021447959 -125.81856 0 1167700 -125.81856 -125.81856 -0.0010649995 0.0020252281 -0.0085338794 0.0033136527 -125.81856 0 1167800 -125.81856 -125.81856 -0.00049123444 -0.0004809356 -0.00056567371 -0.00042709401 -125.81856 0 1167900 -125.81856 -125.81856 -4.4477056e-07 -1.9586075e-06 -1.1269969e-06 1.7512927e-06 -125.81856 0 1168000 -125.81856 -125.81856 -9.9825803e-08 -8.1708056e-08 -1.0023221e-07 -1.1753714e-07 -125.81856 0 1168100 -125.81856 -125.81856 -1.1709514e-09 1.5142699e-09 2.17843e-09 -7.2055539e-09 -125.81856 0 1168130 -125.81856 -125.81856 7.4953096e-08 1.1312676e-07 8.5869125e-08 2.5863404e-08 -125.81856 0 Loop time of 1.81224 on 1 procs for 1066 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 = -125.814645118 -125.818564073 -125.818564073 Force two-norm initial, final = 0.935414 3.55992e-10 Force max component initial, final = 0.815475 2.78759e-10 Final line search alpha, max atom move = 1 2.78759e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 78.85 Neigh | 0.13162 | 0.13162 | 0.13162 | 0.0 | 7.26 Comm | 0.065152 | 0.065152 | 0.065152 | 0.0 | 3.60 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.06 Other | | 0.1851 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168130 -125.72491 -125.72491 188.30394 115.79008 -73.968135 523.08987 -125.72491 0 1168200 -125.73379 -125.73379 -4.201405 3.9543563 -18.386891 1.8283198 -125.73379 0 1168300 -125.73391 -125.73391 -4.5328479 -5.8943028 -4.9470854 -2.7571554 -125.73391 0 1168400 -125.73391 -125.73391 0.045063479 0.17225804 -0.53308951 0.4960219 -125.73391 0 1168500 -125.73391 -125.73391 -0.54282882 -0.81408662 0.10859767 -0.92299751 -125.73391 0 1168600 -125.73391 -125.73391 0.027822545 0.033812211 0.034394033 0.015261391 -125.73391 0 1168700 -125.73391 -125.73391 0.091186104 0.033148306 0.029443715 0.21096629 -125.73391 0 1168800 -125.73391 -125.73391 0.0016135535 -0.011161338 -0.0014734957 0.017475494 -125.73391 0 1168900 -125.73391 -125.73391 0.00077708658 0.0012471809 0.00028230329 0.00080177553 -125.73391 0 1169000 -125.73391 -125.73391 9.6323728e-07 -1.0372976e-05 1.7978397e-05 -4.7157091e-06 -125.73391 0 1169100 -125.73391 -125.73391 6.1435202e-08 2.0301145e-07 1.5051484e-07 -1.6922068e-07 -125.73391 0 1169200 -125.73391 -125.73391 -2.316752e-08 -2.9343718e-08 -1.1281547e-08 -2.8877294e-08 -125.73391 0 1169243 -125.73391 -125.73391 9.4847759e-10 -1.3217369e-09 8.1070244e-09 -3.9398547e-09 -125.73391 0 Loop time of 1.96471 on 1 procs for 1113 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 = -125.724910092 -125.733910746 -125.733910746 Force two-norm initial, final = 1.36595 2.28396e-11 Force max component initial, final = 1.2891 1.99901e-11 Final line search alpha, max atom move = 1 1.99901e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5181 | 1.5181 | 1.5181 | 0.0 | 77.27 Neigh | 0.17009 | 0.17009 | 0.17009 | 0.0 | 8.66 Comm | 0.069991 | 0.069991 | 0.069991 | 0.0 | 3.56 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.06 Other | | 0.205 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48854 ave 48854 max 48854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48854 Ave neighs/atom = 421.155 Neighbor list builds = 149 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 : 1169243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169243 -125.6203 -125.6203 229.84884 84.170127 -48.246526 653.62292 -125.6203 0 1169300 -125.63304 -125.63304 -39.676078 -26.29951 -19.147594 -73.58113 -125.63304 0 1169400 -125.63352 -125.63352 -0.48296822 -0.71194841 0.25919616 -0.99615241 -125.63352 0 1169500 -125.63355 -125.63355 0.47364073 0.77757269 1.2831772 -0.63982766 -125.63355 0 1169600 -125.63355 -125.63355 -0.22714046 -0.835006 -0.65511907 0.80870371 -125.63355 0 1169700 -125.63355 -125.63355 -0.014408215 -0.025268753 -0.015212351 -0.0027435411 -125.63355 0 1169800 -125.63355 -125.63355 -0.0051475585 0.0022244332 -0.008772139 -0.0088949698 -125.63355 0 1169900 -125.63355 -125.63355 2.7588479e-05 0.00058013039 0.001215546 -0.001712911 -125.63355 0 1169919 -125.63355 -125.63355 -7.2975168e-05 0.00030892482 -0.00054552448 1.7674155e-05 -125.63355 0 Loop time of 1.26018 on 1 procs for 676 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 = -125.620300695 -125.633552146 -125.633552146 Force two-norm initial, final = 1.6702 1.77907e-06 Force max component initial, final = 1.61151 1.34578e-06 Final line search alpha, max atom move = 1 1.34578e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92796 | 0.92796 | 0.92796 | 0.0 | 73.64 Neigh | 0.15587 | 0.15587 | 0.15587 | 0.0 | 12.37 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 5.02 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.06 Other | | 0.1122 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 146 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 : 1169919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169919 -125.51374 -125.51374 243.40318 52.219966 -28.775502 706.76508 -125.51374 0 1170000 -125.52849 -125.52849 8.1643802 -5.8953807 27.705804 2.6827176 -125.52849 0 1170100 -125.52879 -125.52879 2.4524804 1.1259851 2.9713149 3.2601412 -125.52879 0 1170200 -125.52879 -125.52879 0.10166842 0.096129235 0.24003907 -0.03116304 -125.52879 0 1170300 -125.52879 -125.52879 0.098455907 0.13481012 0.12864182 0.031915782 -125.52879 0 1170400 -125.52879 -125.52879 0.027433838 -0.012573945 0.062694624 0.032180834 -125.52879 0 1170500 -125.52879 -125.52879 0.0013140607 -0.00046979756 0.0079327023 -0.0035207227 -125.52879 0 1170600 -125.52879 -125.52879 -0.0018674166 -0.00076609096 -0.0037025903 -0.0011335687 -125.52879 0 1170700 -125.52879 -125.52879 -0.00045483982 -0.00030462445 -0.00059334901 -0.000466546 -125.52879 0 1170800 -125.52879 -125.52879 -5.8679637e-06 -1.5990352e-05 -7.8260812e-07 -8.3093067e-07 -125.52879 0 1170900 -125.52879 -125.52879 3.6795432e-07 -3.9393084e-06 2.2429348e-06 2.8002366e-06 -125.52879 0 1171000 -125.52879 -125.52879 -7.5509088e-09 -1.1748223e-08 -9.2595592e-09 -1.6449439e-09 -125.52879 0 1171100 -125.52879 -125.52879 1.140907e-09 1.5820369e-09 -1.256561e-09 3.097245e-09 -125.52879 0 1171113 -125.52879 -125.52879 -3.3487687e-08 -1.4645915e-08 -5.7759979e-08 -2.8057168e-08 -125.52879 0 Loop time of 2.52405 on 1 procs for 1194 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 = -125.513744879 -125.528794306 -125.528794306 Force two-norm initial, final = 1.79347 1.62724e-10 Force max component initial, final = 1.7435 1.42571e-10 Final line search alpha, max atom move = 1 1.42571e-10 Iterations, force evaluations = 1194 2387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 71.46 Neigh | 0.34831 | 0.34831 | 0.34831 | 0.0 | 13.80 Comm | 0.086925 | 0.086925 | 0.086925 | 0.0 | 3.44 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.06 Other | | 0.2833 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48703 ave 48703 max 48703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48703 Ave neighs/atom = 419.853 Neighbor list builds = 155 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 : 1171113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171113 -125.41313 -125.41313 235.44853 18.047222 -15.129117 703.42747 -125.41313 0 1171200 -125.42757 -125.42757 -14.927379 -33.909974 -10.393661 -0.47850274 -125.42757 0 1171300 -125.42773 -125.42773 -0.43205274 2.981336 -1.1173576 -3.1601366 -125.42773 0 1171400 -125.42773 -125.42773 -0.30481937 -0.5011973 0.17383915 -0.58709997 -125.42773 0 1171500 -125.42773 -125.42773 -0.50392938 -0.96808401 -0.94527746 0.40157333 -125.42773 0 1171600 -125.42773 -125.42773 0.066292059 0.050496587 0.086397125 0.061982464 -125.42773 0 1171700 -125.42773 -125.42773 -0.011501885 -0.0039819386 -0.0068568932 -0.023666822 -125.42773 0 1171800 -125.42773 -125.42773 0.00090805439 0.00083959422 -0.0012488468 0.0031334158 -125.42773 0 1171900 -125.42773 -125.42773 -4.7737088e-07 -3.2032396e-06 -3.170693e-06 4.9418199e-06 -125.42773 0 1171991 -125.42773 -125.42773 -2.7560394e-09 2.8082578e-08 1.4786965e-08 -5.1137661e-08 -125.42773 0 Loop time of 1.80949 on 1 procs for 878 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 = -125.413130583 -125.427732347 -125.427732347 Force two-norm initial, final = 1.77969 6.0295e-10 Force max component initial, final = 1.73634 1.45809e-10 Final line search alpha, max atom move = 1 1.45809e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 68.79 Neigh | 0.26775 | 0.26775 | 0.26775 | 0.0 | 14.80 Comm | 0.11535 | 0.11535 | 0.11535 | 0.0 | 6.37 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.1805 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48719 ave 48719 max 48719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48719 Ave neighs/atom = 419.991 Neighbor list builds = 137 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171991 -125.32222 -125.32222 218.44443 0.045359289 -6.6343763 661.9223 -125.32222 0 1172000 -125.3313 -125.3313 220.78395 346.98807 334.99175 -19.627982 -125.3313 0 1172100 -125.33487 -125.33487 -6.4484311 -9.0538916 -34.764181 24.472779 -125.33487 0 1172200 -125.335 -125.335 -0.095305408 -0.071063599 -0.1282902 -0.08656243 -125.335 0 1172300 -125.33501 -125.33501 -0.025477687 -0.022812777 -0.0060942995 -0.047525985 -125.33501 0 1172400 -125.33501 -125.33501 -0.007256673 -0.0050654564 -0.0095231718 -0.0071813907 -125.33501 0 1172500 -125.33501 -125.33501 -4.7939489e-05 -4.3741021e-06 -4.9194591e-05 -9.0249775e-05 -125.33501 0 1172600 -125.33501 -125.33501 -1.4641099e-07 -3.0806967e-07 -8.6464334e-08 -4.4698956e-08 -125.33501 0 1172700 -125.33501 -125.33501 1.0725751e-09 2.1489077e-10 2.3308725e-09 6.7196191e-10 -125.33501 0 1172740 -125.33501 -125.33501 -7.2122672e-09 -3.1726998e-09 -1.30353e-08 -5.428802e-09 -125.33501 0 Loop time of 1.12271 on 1 procs for 749 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 = -125.322222541 -125.335006905 -125.335006905 Force two-norm initial, final = 1.67371 3.60304e-11 Force max component initial, final = 1.63491 3.22139e-11 Final line search alpha, max atom move = 1 3.22139e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84336 | 0.84336 | 0.84336 | 0.0 | 75.12 Neigh | 0.12831 | 0.12831 | 0.12831 | 0.0 | 11.43 Comm | 0.044641 | 0.044641 | 0.044641 | 0.0 | 3.98 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.07 Other | | 0.1054 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172740 -125.24228 -125.24228 195.79315 -12.081928 -1.7932851 601.25466 -125.24228 0 1172800 -125.25232 -125.25232 -31.17448 -22.055613 2.0516316 -73.519459 -125.25232 0 1172900 -125.25277 -125.25277 0.83120462 2.7917542 -0.81694022 0.51879984 -125.25277 0 1173000 -125.25278 -125.25278 -0.17093991 -0.1584635 -0.18399418 -0.17036205 -125.25278 0 1173100 -125.25278 -125.25278 0.087292567 0.096305152 -0.22204986 0.38762241 -125.25278 0 1173200 -125.25278 -125.25278 0.03952468 0.068733284 0.06882691 -0.018986153 -125.25278 0 1173300 -125.25278 -125.25278 0.0047057927 -0.0065845663 0.00045420543 0.020247739 -125.25278 0 1173400 -125.25278 -125.25278 8.2357195e-05 0.00014808737 2.1504362e-05 7.747985e-05 -125.25278 0 1173500 -125.25278 -125.25278 2.3848271e-05 2.8465357e-05 1.2410969e-05 3.0668487e-05 -125.25278 0 1173600 -125.25278 -125.25278 -3.311135e-09 -6.7035691e-09 8.0829227e-09 -1.1312758e-08 -125.25278 0 1173700 -125.25278 -125.25278 4.9128751e-10 3.9558841e-10 -8.7955771e-12 1.0870697e-09 -125.25278 0 1173723 -125.25278 -125.25278 5.2213381e-10 4.0290094e-09 5.5580281e-10 -3.0184108e-09 -125.25278 0 Loop time of 1.51833 on 1 procs for 983 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 = -125.24228435 -125.252780632 -125.252780632 Force two-norm initial, final = 1.52018 1.25733e-11 Force max component initial, final = 1.48596 9.96395e-12 Final line search alpha, max atom move = 1 9.96395e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2025 | 1.2025 | 1.2025 | 0.0 | 79.20 Neigh | 0.11505 | 0.11505 | 0.11505 | 0.0 | 7.58 Comm | 0.055934 | 0.055934 | 0.055934 | 0.0 | 3.68 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.07 Other | | 0.1435 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173723 -125.26209 -125.26209 -19.90594 -4.6548419 7.1718507 -62.234829 -125.26209 0 1173800 -125.26222 -125.26222 -0.84121137 -1.1119492 -0.58307718 -0.82860767 -125.26222 0 1173900 -125.26222 -125.26222 -0.0033291754 -0.040227912 0.24810594 -0.21786556 -125.26222 0 1174000 -125.26222 -125.26222 0.86350507 1.2496966 0.92330768 0.41751092 -125.26222 0 1174100 -125.26222 -125.26222 -0.071802832 -0.10719856 -0.070365709 -0.037844231 -125.26222 0 1174200 -125.26222 -125.26222 -0.010086885 -0.03619074 0.0132503 -0.0073202139 -125.26222 0 1174300 -125.26222 -125.26222 -0.010298258 -0.016565392 -0.0075707919 -0.0067585893 -125.26222 0 1174400 -125.26222 -125.26222 -0.0012938449 -0.0023638673 0.00010507352 -0.001622741 -125.26222 0 1174500 -125.26222 -125.26222 -6.5120948e-05 -5.7072078e-05 -7.7019105e-05 -6.1271662e-05 -125.26222 0 1174600 -125.26222 -125.26222 3.9451032e-09 -2.560904e-08 -1.7284572e-08 5.4728921e-08 -125.26222 0 1174661 -125.26222 -125.26222 3.4142613e-09 3.2918185e-09 3.9869255e-09 2.9640401e-09 -125.26222 0 Loop time of 1.37038 on 1 procs for 938 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 = -125.262092938 -125.262224409 -125.262224409 Force two-norm initial, final = 0.158739 1.63406e-11 Force max component initial, final = 0.153897 9.85835e-12 Final line search alpha, max atom move = 1 9.85835e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 82.08 Neigh | 0.051404 | 0.051404 | 0.051404 | 0.0 | 3.75 Comm | 0.050772 | 0.050772 | 0.050772 | 0.0 | 3.70 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.07 Other | | 0.1421 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 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 : 1174661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174661 -125.18316 -125.18316 169.12433 -20.745393 1.0520251 527.06635 -125.18316 0 1174700 -125.1908 -125.1908 -50.738654 -43.112855 -73.872533 -35.230573 -125.1908 0 1174800 -125.19121 -125.19121 -3.5850147 2.9605162 -9.1800529 -4.5355074 -125.19121 0 1174900 -125.19123 -125.19123 0.04502263 0.33444912 -0.72470908 0.52532785 -125.19123 0 1175000 -125.19123 -125.19123 -0.19575764 -0.27853303 -0.12862923 -0.18011064 -125.19123 0 1175100 -125.19123 -125.19123 -0.0056544518 -0.010629557 -0.0093575802 0.0030237821 -125.19123 0 1175200 -125.19123 -125.19123 -0.00041243011 -0.00018361401 -0.0007710621 -0.00028261422 -125.19123 0 1175300 -125.19123 -125.19123 -2.2739573e-05 -1.2692405e-05 -1.039547e-05 -4.5130843e-05 -125.19123 0 1175400 -125.19123 -125.19123 -1.7605892e-07 -1.332084e-07 -1.5592639e-07 -2.3904197e-07 -125.19123 0 1175408 -125.19123 -125.19123 -1.5943781e-08 -1.7780619e-08 -3.1789088e-08 1.7383627e-09 -125.19123 0 Loop time of 1.23108 on 1 procs for 747 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 = -125.183159585 -125.191228505 -125.191228505 Force two-norm initial, final = 1.33313 1.50082e-10 Force max component initial, final = 1.30327 7.864e-11 Final line search alpha, max atom move = 1 7.864e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93227 | 0.93227 | 0.93227 | 0.0 | 75.73 Neigh | 0.13285 | 0.13285 | 0.13285 | 0.0 | 10.79 Comm | 0.052702 | 0.052702 | 0.052702 | 0.0 | 4.28 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1123 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175408 -125.12527 -125.12527 142.19614 -25.471392 2.8837292 449.17609 -125.12527 0 1175500 -125.13114 -125.13114 -3.5560025 -9.1742486 -9.927894 8.434135 -125.13114 0 1175600 -125.1312 -125.1312 0.321288 0.63866887 0.68824483 -0.3630497 -125.1312 0 1175700 -125.1312 -125.1312 -0.17474567 -0.26020542 -0.050685166 -0.21334642 -125.1312 0 1175800 -125.1312 -125.1312 -0.02561891 -0.055054564 0.021704604 -0.043506771 -125.1312 0 1175900 -125.1312 -125.1312 -0.013025165 -0.017837234 -0.0026432148 -0.018595047 -125.1312 0 1176000 -125.1312 -125.1312 -0.006250125 -0.01449294 -0.0060626191 0.0018051837 -125.1312 0 1176100 -125.1312 -125.1312 -0.0088186756 -0.013470076 0.0089206031 -0.021906554 -125.1312 0 1176200 -125.1312 -125.1312 -0.00044655905 9.516836e-05 0.0012035796 -0.0026384251 -125.1312 0 1176300 -125.1312 -125.1312 -2.0295002e-06 -8.8096237e-06 -2.2358619e-05 2.5079742e-05 -125.1312 0 1176367 -125.1312 -125.1312 2.0655243e-08 1.6577742e-08 3.7375381e-08 8.0126045e-09 -125.1312 0 Loop time of 1.47793 on 1 procs for 959 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 = -125.125274124 -125.131203395 -125.131203395 Force two-norm initial, final = 1.13715 4.59492e-10 Force max component initial, final = 1.11123 9.2501e-11 Final line search alpha, max atom move = 1 9.2501e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 77.92 Neigh | 0.10085 | 0.10085 | 0.10085 | 0.0 | 6.82 Comm | 0.070424 | 0.070424 | 0.070424 | 0.0 | 4.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.07 Other | | 0.1539 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176367 -125.07765 -125.07765 115.1647 -27.356817 1.381049 371.46987 -125.07765 0 1176400 -125.08144 -125.08144 -7.818166 -11.078987 -6.1611044 -6.2144066 -125.08144 0 1176500 -125.08175 -125.08175 1.3928796 0.17503456 2.2226061 1.7809981 -125.08175 0 1176600 -125.08176 -125.08176 0.51740083 1.0435829 0.71204802 -0.20342842 -125.08176 0 1176700 -125.08176 -125.08176 -0.35784228 0.27136493 -0.97655401 -0.36833776 -125.08176 0 1176800 -125.08176 -125.08176 0.13038213 0.088044425 0.173699 0.12940297 -125.08176 0 1176900 -125.08176 -125.08176 0.0014487418 -0.0022220207 -0.0007913655 0.0073596118 -125.08176 0 1177000 -125.08176 -125.08176 -0.025121177 -0.069245272 -0.010998094 0.004879835 -125.08176 0 1177100 -125.08176 -125.08176 -0.00078091044 0.014732148 -0.021107991 0.0040331118 -125.08176 0 1177200 -125.08176 -125.08176 -0.00019390116 -0.00021337312 -0.00019904183 -0.00016928854 -125.08176 0 1177300 -125.08176 -125.08176 -6.6061239e-08 1.9841988e-09 -2.3402338e-08 -1.7676558e-07 -125.08176 0 1177400 -125.08176 -125.08176 1.1286794e-08 -2.6645764e-09 2.6971768e-08 9.5531921e-09 -125.08176 0 1177433 -125.08176 -125.08176 9.6995069e-11 6.8248824e-10 -5.1195397e-10 1.2045094e-10 -125.08176 0 Loop time of 1.57662 on 1 procs for 1066 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 = -125.077647911 -125.081760285 -125.081760285 Force two-norm initial, final = 0.941481 3.79706e-12 Force max component initial, final = 0.919402 1.68989e-12 Final line search alpha, max atom move = 1 1.68989e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 79.86 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 6.73 Comm | 0.059401 | 0.059401 | 0.059401 | 0.0 | 3.77 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1507 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1177433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177433 -125.03975 -125.03975 91.347533 -24.198751 1.6665405 296.57481 -125.03975 0 1177500 -125.0423 -125.0423 -2.977548 -5.4713472 0.53599057 -3.9972872 -125.0423 0 1177600 -125.0424 -125.0424 1.2632191 4.7471663 -9.539263 8.5817541 -125.0424 0 1177700 -125.04241 -125.04241 0.10622826 0.24546286 0.22542252 -0.15220059 -125.04241 0 1177800 -125.04241 -125.04241 -0.06411969 -0.3256954 0.58091323 -0.4475769 -125.04241 0 1177900 -125.04241 -125.04241 0.00046931766 0.017831547 -0.038396575 0.021972981 -125.04241 0 1178000 -125.04241 -125.04241 0.0056235424 0.020769778 0.011843553 -0.015742703 -125.04241 0 1178100 -125.04241 -125.04241 -0.0081113823 -0.0035812315 -0.0060183157 -0.0147346 -125.04241 0 1178200 -125.04241 -125.04241 3.0872837e-05 5.4844054e-06 8.9204063e-05 -2.0699573e-06 -125.04241 0 1178300 -125.04241 -125.04241 -8.2440604e-10 3.8177711e-09 3.3002834e-09 -9.5912726e-09 -125.04241 0 1178357 -125.04241 -125.04241 5.3673158e-10 -1.4865611e-10 -7.8164844e-10 2.5404993e-09 -125.04241 0 Loop time of 2.12257 on 1 procs for 924 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 = -125.039752678 -125.042406333 -125.042406333 Force two-norm initial, final = 0.752127 7.81165e-12 Force max component initial, final = 0.734309 6.2902e-12 Final line search alpha, max atom move = 1 6.2902e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6678 | 1.6678 | 1.6678 | 0.0 | 78.57 Neigh | 0.17696 | 0.17696 | 0.17696 | 0.0 | 8.34 Comm | 0.056301 | 0.056301 | 0.056301 | 0.0 | 2.65 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.021636 | 0.021636 | 0.021636 | 0.0 | 1.02 Other | | 0.1997 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1178357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178357 -125.0111 -125.0111 68.386963 -20.249817 2.1202451 223.29046 -125.0111 0 1178400 -125.01253 -125.01253 -9.7898232 -2.2975974 12.010235 -39.082107 -125.01253 0 1178500 -125.01263 -125.01263 -3.3242523 -2.1376923 -4.3002406 -3.5348241 -125.01263 0 1178600 -125.01263 -125.01263 -0.084113267 -0.080879998 -0.025384721 -0.14607508 -125.01263 0 1178700 -125.01263 -125.01263 0.016326525 0.013982042 0.0022102271 0.032787307 -125.01263 0 1178800 -125.01263 -125.01263 0.0058481199 -0.0071913129 0.0084473405 0.016288332 -125.01263 0 1178900 -125.01263 -125.01263 -0.007800681 -0.017082286 -0.0036555568 -0.0026642005 -125.01263 0 1179000 -125.01263 -125.01263 -0.00012697482 -0.0010741371 -0.00032593778 0.0010191504 -125.01263 0 1179100 -125.01263 -125.01263 6.7760822e-07 7.3206839e-06 7.5365235e-06 -1.2824383e-05 -125.01263 0 1179178 -125.01263 -125.01263 7.8975212e-10 1.1015176e-08 -1.2538335e-08 3.8924154e-09 -125.01263 0 Loop time of 1.38098 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.011096249 -125.012632322 -125.012632322 Force two-norm initial, final = 0.566818 8.44811e-11 Force max component initial, final = 0.553028 3.10605e-11 Final line search alpha, max atom move = 1 3.10605e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 78.25 Neigh | 0.097682 | 0.097682 | 0.097682 | 0.0 | 7.07 Comm | 0.054061 | 0.054061 | 0.054061 | 0.0 | 3.91 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.08 Other | | 0.1474 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179178 -124.99127 -124.99127 47.021779 -14.4562 0.77512806 154.74641 -124.99127 0 1179200 -124.99193 -124.99193 -4.11641 1.3018526 16.330447 -29.98153 -124.99193 0 1179300 -124.992 -124.992 -1.7771391 -0.72801426 -0.95751752 -3.6458855 -124.992 0 1179400 -124.99201 -124.99201 -0.13252606 -0.16993104 -0.21354827 -0.014098874 -124.99201 0 1179500 -124.99201 -124.99201 0.0012208722 0.0035281389 -0.016802805 0.016937283 -124.99201 0 1179600 -124.99201 -124.99201 -8.4653272e-05 -0.00071484169 -0.0010396918 0.0015005737 -124.99201 0 1179700 -124.99201 -124.99201 -1.444537e-06 -3.2247222e-05 -1.9241708e-05 4.7155319e-05 -124.99201 0 1179800 -124.99201 -124.99201 -5.7090406e-08 -5.458258e-08 -7.3373763e-08 -4.3314876e-08 -124.99201 0 1179900 -124.99201 -124.99201 5.1888118e-10 1.6041698e-09 -4.6100182e-10 4.1347554e-10 -124.99201 0 1180000 -124.99201 -124.99201 8.7117697e-09 1.4445298e-08 7.1007627e-09 4.5892483e-09 -124.99201 0 1180060 -124.99201 -124.99201 -1.4120539e-09 -8.9929973e-10 -1.8340683e-09 -1.5027937e-09 -124.99201 0 Loop time of 1.43863 on 1 procs for 882 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 = -124.991266097 -124.992010142 -124.992010142 Force two-norm initial, final = 0.392837 6.37046e-12 Force max component initial, final = 0.383353 4.54422e-12 Final line search alpha, max atom move = 1 4.54422e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 78.46 Neigh | 0.10186 | 0.10186 | 0.10186 | 0.0 | 7.08 Comm | 0.055624 | 0.055624 | 0.055624 | 0.0 | 3.87 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.07 Other | | 0.1511 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1180060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180060 -124.97999 -124.97999 27.468651 -8.3820289 2.6399546 88.148028 -124.97999 0 1180100 -124.98022 -124.98022 -1.5788769 -1.73153 -1.7198101 -1.2852907 -124.98022 0 1180200 -124.98024 -124.98024 0.33671043 -0.96191905 0.79701158 1.1750388 -124.98024 0 1180300 -124.98024 -124.98024 0.023744659 0.0081544832 0.048421427 0.014658066 -124.98024 0 1180400 -124.98024 -124.98024 0.026768214 0.0033678952 0.02712983 0.049806917 -124.98024 0 1180500 -124.98024 -124.98024 -6.7113982e-05 -0.00020959655 0.0016262559 -0.0016180013 -124.98024 0 1180600 -124.98024 -124.98024 -1.0983233e-06 -1.865519e-06 3.8960797e-06 -5.3255305e-06 -124.98024 0 1180700 -124.98024 -124.98024 4.0656845e-08 3.7617805e-06 1.2761416e-06 -4.9159516e-06 -124.98024 0 1180799 -124.98024 -124.98024 -2.6906974e-09 -1.0459685e-08 -3.5761246e-12 2.3911684e-09 -124.98024 0 Loop time of 1.24628 on 1 procs for 739 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 = -124.979992944 -124.98023759 -124.98023759 Force two-norm initial, final = 0.223876 2.92029e-11 Force max component initial, final = 0.218405 2.59188e-11 Final line search alpha, max atom move = 1 2.59188e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 82.33 Neigh | 0.049997 | 0.049997 | 0.049997 | 0.0 | 4.01 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 3.50 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.07 Other | | 0.1255 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1180799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180799 -124.97715 -124.97715 8.6839938 1.8083543 0.08489135 24.158736 -124.97715 0 1180800 -124.97715 -124.97715 -4.5999811 -5.495029 -6.0999961 -2.2049183 -124.97715 0 1180900 -124.97717 -124.97717 -0.17864687 0.21396772 -0.050422263 -0.69948608 -124.97717 0 1181000 -124.97717 -124.97717 -0.056998381 0.20281406 -0.13423058 -0.23957863 -124.97717 0 1181100 -124.97717 -124.97717 -0.016823128 0.056633264 -0.12414799 0.017045344 -124.97717 0 1181200 -124.97717 -124.97717 0.0051166772 0.0052724464 0.0056565226 0.0044210626 -124.97717 0 1181300 -124.97717 -124.97717 0.00011766622 -0.00040649344 -0.00055847259 0.0013179647 -124.97717 0 1181400 -124.97717 -124.97717 8.7901018e-06 -1.7996024e-05 -2.0109593e-05 6.4475922e-05 -124.97717 0 1181500 -124.97717 -124.97717 2.6113384e-07 3.1914839e-07 3.214658e-07 1.4278734e-07 -124.97717 0 1181600 -124.97717 -124.97717 6.5203732e-08 1.240315e-07 3.6356284e-08 3.5223414e-08 -124.97717 0 1181700 -124.97717 -124.97717 -2.008845e-09 -8.6927592e-10 -3.1575548e-09 -1.9997042e-09 -124.97717 0 1181800 -124.97717 -124.97717 3.9390085e-10 -5.3605613e-10 2.7484517e-09 -1.030693e-09 -124.97717 0 1181843 -124.97717 -124.97717 1.2740954e-09 8.0450046e-10 -1.8834592e-10 3.2061317e-09 -124.97717 0 Loop time of 1.61436 on 1 procs for 1044 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 = -124.977148209 -124.977166154 -124.977166154 Force two-norm initial, final = 0.0611534 8.32478e-12 Force max component initial, final = 0.0598641 7.94467e-12 Final line search alpha, max atom move = 1 7.94467e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 85.03 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 0.91 Comm | 0.056302 | 0.056302 | 0.056302 | 0.0 | 3.49 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.07 Other | | 0.1692 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1181843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181843 -124.98265 -124.98265 -11.116097 4.3530548 0.57408853 -38.275435 -124.98265 0 1181900 -124.9827 -124.9827 -0.34699355 -0.44805758 0.15295042 -0.74587348 -124.9827 0 1182000 -124.9827 -124.9827 -0.099221596 0.3573501 -0.23901516 -0.41599972 -124.9827 0 1182100 -124.9827 -124.9827 0.23322727 0.48477215 -0.046595242 0.26150489 -124.9827 0 1182200 -124.9827 -124.9827 -0.12688493 -0.043880283 -0.17018524 -0.16658925 -124.9827 0 1182300 -124.9827 -124.9827 0.0013502218 0.00033597986 0.0014904563 0.0022242293 -124.9827 0 1182400 -124.9827 -124.9827 0.0027953499 0.0064334078 0.00049060914 0.0014620328 -124.9827 0 1182500 -124.9827 -124.9827 1.0484774e-05 2.1577078e-06 1.5290185e-05 1.4006431e-05 -124.9827 0 1182600 -124.9827 -124.9827 7.9518335e-07 -2.996844e-06 -2.9684849e-06 8.350879e-06 -124.9827 0 1182690 -124.9827 -124.9827 -6.4158595e-09 7.7076634e-09 -1.1514684e-08 -1.5440558e-08 -124.9827 0 Loop time of 1.2588 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.982646916 -124.982697612 -124.982697612 Force two-norm initial, final = 0.097521 5.18753e-11 Force max component initial, final = 0.0948474 3.82621e-11 Final line search alpha, max atom move = 1 3.82621e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 83.59 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 1.71 Comm | 0.046447 | 0.046447 | 0.046447 | 0.0 | 3.69 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.07 Other | | 0.1375 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1182690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182690 -124.99655 -124.99655 -31.324535 8.9522024 -1.1962083 -101.7296 -124.99655 0 1182700 -124.99679 -124.99679 -20.705329 -3.2976483 -15.484079 -43.334259 -124.99679 0 1182800 -124.99689 -124.99689 -4.2355363 -1.1687977 -10.722425 -0.81538627 -124.99689 0 1182900 -124.99689 -124.99689 -0.21747952 -0.21595889 -0.43595781 -0.00052186551 -124.99689 0 1183000 -124.99689 -124.99689 0.13318375 0.30114143 -0.063042473 0.1614523 -124.99689 0 1183100 -124.99689 -124.99689 -0.071148058 -0.095435047 0.017607048 -0.13561618 -124.99689 0 1183200 -124.99689 -124.99689 -6.2827619e-05 0.0003001247 -0.00087948002 0.00039087247 -124.99689 0 1183300 -124.99689 -124.99689 -0.00013570456 -4.4099368e-05 -0.00034237067 -2.0643638e-05 -124.99689 0 1183400 -124.99689 -124.99689 2.4113348e-08 2.3779765e-08 1.8246467e-07 -1.3390439e-07 -124.99689 0 1183500 -124.99689 -124.99689 8.266216e-10 -9.1648162e-10 3.5068348e-09 -1.1048843e-10 -124.99689 0 1183561 -124.99689 -124.99689 2.7357988e-09 2.6191099e-09 6.3245089e-09 -7.3622251e-10 -124.99689 0 Loop time of 1.43633 on 1 procs for 871 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 = -124.99654617 -124.99689031 -124.99689031 Force two-norm initial, final = 0.258119 1.74125e-11 Force max component initial, final = 0.252078 1.567e-11 Final line search alpha, max atom move = 1 1.567e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 79.54 Neigh | 0.064631 | 0.064631 | 0.064631 | 0.0 | 4.50 Comm | 0.05074 | 0.05074 | 0.05074 | 0.0 | 3.53 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.07 Other | | 0.1773 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1183561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183561 -125.01906 -125.01906 -51.338127 11.837466 -3.0303153 -162.82153 -125.01906 0 1183600 -125.01989 -125.01989 -2.8980826 -5.8209996 -4.1098392 1.236591 -125.01989 0 1183700 -125.01996 -125.01996 -0.17501411 0.043315031 -0.057032274 -0.5113251 -125.01996 0 1183800 -125.01996 -125.01996 0.22859609 0.40552993 0.33541511 -0.055156775 -125.01996 0 1183900 -125.01996 -125.01996 0.0089347223 0.19010662 0.087050451 -0.25035291 -125.01996 0 1184000 -125.01996 -125.01996 -0.070783285 -0.11774513 0.063149461 -0.15775418 -125.01996 0 1184100 -125.01996 -125.01996 -0.018898941 0.015666816 -0.036203343 -0.036160296 -125.01996 0 1184200 -125.01996 -125.01996 -0.031343145 -0.016044567 -0.057151897 -0.02083297 -125.01996 0 1184300 -125.01996 -125.01996 -0.00096987256 -0.0030847427 0.00057923545 -0.00040411041 -125.01996 0 1184400 -125.01996 -125.01996 2.8455893e-06 1.4522197e-05 -9.7796608e-06 3.7942319e-06 -125.01996 0 1184500 -125.01996 -125.01996 6.4801762e-07 6.8033658e-07 8.7083265e-06 -7.4446102e-06 -125.01996 0 1184600 -125.01996 -125.01996 8.6129333e-08 4.8894975e-08 7.6073742e-08 1.3341928e-07 -125.01996 0 1184700 -125.01996 -125.01996 -1.0654264e-09 7.6628224e-10 -1.2665699e-09 -2.6959916e-09 -125.01996 0 1184784 -125.01996 -125.01996 -1.1768421e-09 -1.8650868e-09 -1.6853889e-10 -1.4969005e-09 -125.01996 0 Loop time of 2.65957 on 1 procs for 1223 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 = -125.019061596 -125.019958225 -125.019958225 Force two-norm initial, final = 0.412646 5.9886e-12 Force max component initial, final = 0.403412 4.62007e-12 Final line search alpha, max atom move = 1 4.62007e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1295 | 2.1295 | 2.1295 | 0.0 | 80.07 Neigh | 0.086032 | 0.086032 | 0.086032 | 0.0 | 3.23 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 4.43 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.05 Other | | 0.3247 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 80 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 : 1184784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184784 -125.05058 -125.05058 -66.839454 19.760513 -0.93506578 -219.34381 -125.05058 0 1184800 -125.05198 -125.05198 6.6896231 29.627684 -28.019085 18.46027 -125.05198 0 1184900 -125.05225 -125.05225 0.36753486 7.7856256 -2.0539102 -4.6291108 -125.05225 0 1185000 -125.05226 -125.05226 -0.17836366 -0.21300778 -0.16597842 -0.15610477 -125.05226 0 1185100 -125.05226 -125.05226 0.13036226 0.097837027 0.19708904 0.096160697 -125.05226 0 1185200 -125.05226 -125.05226 -0.38257477 -0.39074372 -0.44155144 -0.31542917 -125.05226 0 1185284 -125.05226 -125.05226 0.0062083286 0.00090132577 9.1912824e-05 0.017631747 -125.05226 0 Loop time of 0.982667 on 1 procs for 500 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 = -125.050576434 -125.052264313 -125.052264313 Force two-norm initial, final = 0.55681 7.05051e-05 Force max component initial, final = 0.54335 4.36766e-05 Final line search alpha, max atom move = 1 4.36766e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70734 | 0.70734 | 0.70734 | 0.0 | 71.98 Neigh | 0.12642 | 0.12642 | 0.12642 | 0.0 | 12.87 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 3.51 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.1137 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 95 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 : 1185284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185284 -125.09152 -125.09152 -88.145474 19.414779 -3.3116684 -280.53953 -125.09152 0 1185300 -125.09381 -125.09381 -95.302483 -143.7207 -86.378753 -55.807997 -125.09381 0 1185400 -125.09428 -125.09428 1.1885349 -5.8994329 6.0447617 3.4202758 -125.09428 0 1185500 -125.0943 -125.0943 -0.15506797 0.65418822 0.45469648 -1.5740886 -125.0943 0 1185600 -125.0943 -125.0943 0.01845748 0.012102833 0.001163689 0.042105918 -125.0943 0 1185700 -125.0943 -125.0943 -0.0047355547 0.0048496689 -0.016543638 -0.0025126944 -125.0943 0 1185800 -125.0943 -125.0943 -6.8973102e-06 -3.77715e-05 2.0599521e-05 -3.519952e-06 -125.0943 0 1185900 -125.0943 -125.0943 -5.3251068e-07 -7.6197353e-06 6.5091655e-06 -4.8696224e-07 -125.0943 0 1186000 -125.0943 -125.0943 -1.6183395e-08 -1.3639653e-08 -2.7181847e-08 -7.7286866e-09 -125.0943 0 1186015 -125.0943 -125.0943 1.909757e-08 4.5957575e-08 2.0746852e-08 -9.4117177e-09 -125.0943 0 Loop time of 1.6981 on 1 procs for 731 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 = -125.091517161 -125.094302004 -125.094302004 Force two-norm initial, final = 0.710799 1.35055e-10 Force max component initial, final = 0.694767 1.13775e-10 Final line search alpha, max atom move = 1 1.13775e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3268 | 1.3268 | 1.3268 | 0.0 | 78.13 Neigh | 0.14343 | 0.14343 | 0.14343 | 0.0 | 8.45 Comm | 0.073498 | 0.073498 | 0.073498 | 0.0 | 4.33 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.1533 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 130 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 : 1186015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186015 -125.1424 -125.1424 -107.50389 20.782583 -4.5618301 -338.73242 -125.1424 0 1186100 -125.14645 -125.14645 -2.1114624 -3.9923264 -2.3731611 0.031100245 -125.14645 0 1186200 -125.14654 -125.14654 -1.0756748 -2.7845978 1.2082092 -1.6506357 -125.14654 0 1186300 -125.14654 -125.14654 -0.049852897 -0.098416441 -0.04090415 -0.010238099 -125.14654 0 1186400 -125.14654 -125.14654 0.0014225654 0.0092829989 0.0030847654 -0.008100068 -125.14654 0 1186500 -125.14654 -125.14654 0.00034954571 -0.00056631593 0.00047531992 0.0011396332 -125.14654 0 1186505 -125.14654 -125.14654 -3.4556896e-05 -0.0010726145 0.00051370823 0.00045523556 -125.14654 0 Loop time of 0.888481 on 1 procs for 490 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 = -125.14239899 -125.146542834 -125.146542834 Force two-norm initial, final = 0.857789 3.46141e-06 Force max component initial, final = 0.838609 2.65434e-06 Final line search alpha, max atom move = 1 2.65434e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62954 | 0.62954 | 0.62954 | 0.0 | 70.86 Neigh | 0.13788 | 0.13788 | 0.13788 | 0.0 | 15.52 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 4.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.07 Other | | 0.0846 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186505 -125.20373 -125.20373 -125.61136 19.814431 -2.5193182 -394.12918 -125.20373 0 1186600 -125.2094 -125.2094 7.5114509 -4.6123394 30.884609 -3.7379173 -125.2094 0 1186700 -125.20947 -125.20947 -0.40451879 -0.86597265 -2.8392038 2.4916201 -125.20947 0 1186800 -125.20948 -125.20948 -0.022867165 -0.012930399 -0.02826411 -0.027406988 -125.20948 0 1186900 -125.20948 -125.20948 0.30352942 0.0014239017 0.72075569 0.18840866 -125.20948 0 1187000 -125.20948 -125.20948 0.012334577 -0.034929021 0.040708207 0.031224545 -125.20948 0 1187100 -125.20948 -125.20948 -0.022742154 -0.015729592 -0.035160123 -0.017336746 -125.20948 0 1187128 -125.20948 -125.20948 0.0012596707 -0.0031493288 -0.0010692114 0.0079975525 -125.20948 0 Loop time of 1.12598 on 1 procs for 623 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 = -125.203727836 -125.209476751 -125.209476751 Force two-norm initial, final = 0.997469 3.3141e-05 Force max component initial, final = 0.975369 1.9792e-05 Final line search alpha, max atom move = 1 1.9792e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76696 | 0.76696 | 0.76696 | 0.0 | 68.12 Neigh | 0.21119 | 0.21119 | 0.21119 | 0.0 | 18.76 Comm | 0.046397 | 0.046397 | 0.046397 | 0.0 | 4.12 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.1006 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 195 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187128 -125.27584 -125.27584 -142.87232 17.48415 -0.0022927653 -446.0988 -125.27584 0 1187200 -125.28318 -125.28318 -0.26058329 5.7257945 -2.3757195 -4.1318249 -125.28318 0 1187300 -125.28339 -125.28339 -0.78972253 2.7875277 -2.8270904 -2.3296048 -125.28339 0 1187400 -125.2834 -125.2834 -1.8562765 -3.2992817 0.72287562 -2.9924233 -125.2834 0 1187500 -125.2834 -125.2834 0.11669247 0.2298598 0.12159759 -0.0013799743 -125.2834 0 1187600 -125.2834 -125.2834 0.17041227 0.0553686 0.24200049 0.21386771 -125.2834 0 1187700 -125.2834 -125.2834 0.038608727 0.033551267 0.13343347 -0.051158557 -125.2834 0 1187800 -125.2834 -125.2834 0.0078975576 -0.050248517 0.0091904454 0.064750745 -125.2834 0 1187900 -125.2834 -125.2834 -0.0029661336 0.00073633875 0.0048944274 -0.014529167 -125.2834 0 1188000 -125.2834 -125.2834 -0.001905789 -0.0028046936 -0.00986097 0.0069482967 -125.2834 0 1188100 -125.2834 -125.2834 -0.0017507589 -0.0022382915 -0.0011617346 -0.0018522505 -125.2834 0 1188200 -125.2834 -125.2834 -0.0029295264 -0.0019657123 -0.0018809295 -0.0049419373 -125.2834 0 1188300 -125.2834 -125.2834 2.9810738e-07 1.3980564e-07 4.9790243e-07 2.5661408e-07 -125.2834 0 1188365 -125.2834 -125.2834 6.5385797e-10 5.8697675e-09 -5.7468518e-09 1.8386582e-09 -125.2834 0 Loop time of 2.68376 on 1 procs for 1237 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 = -125.275838365 -125.28339696 -125.28339696 Force two-norm initial, final = 1.12851 5.899e-11 Force max component initial, final = 1.10347 1.45108e-11 Final line search alpha, max atom move = 1 1.45108e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1141 | 2.1141 | 2.1141 | 0.0 | 78.77 Neigh | 0.19219 | 0.19219 | 0.19219 | 0.0 | 7.16 Comm | 0.078036 | 0.078036 | 0.078036 | 0.0 | 2.91 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.05 Other | | 0.2977 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188365 -125.35875 -125.35875 -162.27188 7.1746692 0.080892837 -494.07122 -125.35875 0 1188400 -125.36753 -125.36753 -1.4897498 -1.292033 -0.87829444 -2.2989219 -125.36753 0 1188500 -125.36821 -125.36821 -0.23337136 0.56003777 0.73243933 -1.9925912 -125.36821 0 1188600 -125.36822 -125.36822 0.13956074 0.14244602 0.15652566 0.11971054 -125.36822 0 1188700 -125.36822 -125.36822 0.087814301 -0.023256154 0.26063269 0.026066366 -125.36822 0 1188800 -125.36822 -125.36822 -0.0020860503 -0.0053009317 -0.0051197399 0.0041625207 -125.36822 0 1188900 -125.36822 -125.36822 -0.00021135065 -6.9349795e-05 -0.00011496459 -0.00044973757 -125.36822 0 1189000 -125.36822 -125.36822 -2.8261363e-05 -8.463549e-05 -0.00013879501 0.00013864641 -125.36822 0 1189100 -125.36822 -125.36822 -6.0552846e-06 -6.1161635e-06 -6.0079277e-06 -6.0417625e-06 -125.36822 0 1189200 -125.36822 -125.36822 -2.4499815e-09 -5.3255691e-09 -1.2921439e-08 1.0897063e-08 -125.36822 0 1189209 -125.36822 -125.36822 5.1219639e-09 3.8095633e-09 2.4436519e-09 9.1126765e-09 -125.36822 0 Loop time of 1.47499 on 1 procs for 844 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 = -125.358749961 -125.368222994 -125.368222994 Force two-norm initial, final = 1.24903 3.02779e-11 Force max component initial, final = 1.2215 2.25299e-11 Final line search alpha, max atom move = 1 2.25299e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 79.24 Neigh | 0.11575 | 0.11575 | 0.11575 | 0.0 | 7.85 Comm | 0.052904 | 0.052904 | 0.052904 | 0.0 | 3.59 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1363 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 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 : 1189209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189209 -125.45138 -125.45138 -174.59361 -3.3387276 6.8910173 -527.33313 -125.45138 0 1189300 -125.46235 -125.46235 -1.5530587 -12.621899 8.5176468 -0.55492369 -125.46235 0 1189400 -125.4625 -125.4625 -1.1561399 -1.0840693 -1.9280312 -0.45631932 -125.4625 0 1189500 -125.46251 -125.46251 -0.084105141 -0.20783027 0.13899702 -0.18348218 -125.46251 0 1189600 -125.46251 -125.46251 0.082797044 0.17963653 -0.057939517 0.12669412 -125.46251 0 1189700 -125.46251 -125.46251 0.0052358255 -0.0026898833 0.0084723895 0.0099249704 -125.46251 0 1189800 -125.46251 -125.46251 -4.3968396e-06 0.0018483852 0.0090130998 -0.010874676 -125.46251 0 1189845 -125.46251 -125.46251 0.0051558907 0.0053927386 0.02043279 -0.010357856 -125.46251 0 Loop time of 1.2914 on 1 procs for 636 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 = -125.451379592 -125.462510392 -125.462510392 Force two-norm initial, final = 1.33346 5.9706e-05 Force max component initial, final = 1.30298 5.04595e-05 Final line search alpha, max atom move = 1 5.04595e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85948 | 0.85948 | 0.85948 | 0.0 | 66.55 Neigh | 0.24796 | 0.24796 | 0.24796 | 0.0 | 19.20 Comm | 0.059215 | 0.059215 | 0.059215 | 0.0 | 4.59 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.1239 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189845 -125.55103 -125.55103 -186.27773 -21.620225 11.295078 -548.50803 -125.55103 0 1189900 -125.56275 -125.56275 0.022538395 1.1931114 5.3789636 -6.5044597 -125.56275 0 1190000 -125.56317 -125.56317 0.36317881 -1.4867228 2.8459461 -0.26968691 -125.56317 0 1190100 -125.56318 -125.56318 0.68682334 0.4782871 0.60454968 0.97763325 -125.56318 0 1190200 -125.56318 -125.56318 -0.14159064 -0.15710699 -0.069321337 -0.19834358 -125.56318 0 1190300 -125.56318 -125.56318 0.021394149 0.021712272 0.049721626 -0.0072514489 -125.56318 0 1190400 -125.56318 -125.56318 0.003059115 0.0021793134 0.017383696 -0.010385665 -125.56318 0 1190500 -125.56318 -125.56318 0.0029827347 -0.0069491106 0.0095816199 0.0063156946 -125.56318 0 1190600 -125.56318 -125.56318 0.0013429689 -0.0012578553 0.0065989319 -0.00131217 -125.56318 0 1190700 -125.56318 -125.56318 -1.1515505e-05 -1.1745619e-05 -1.2133349e-05 -1.0667547e-05 -125.56318 0 1190746 -125.56318 -125.56318 -3.1397668e-08 -7.4858239e-08 -4.8072704e-08 2.8737938e-08 -125.56318 0 Loop time of 1.69055 on 1 procs for 901 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 = -125.551032654 -125.563183184 -125.563183184 Force two-norm initial, final = 1.3879 2.95608e-10 Force max component initial, final = 1.35448 1.84718e-10 Final line search alpha, max atom move = 1 1.84718e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 75.19 Neigh | 0.20081 | 0.20081 | 0.20081 | 0.0 | 11.88 Comm | 0.063067 | 0.063067 | 0.063067 | 0.0 | 3.73 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.06 Other | | 0.1542 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 175 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190746 -125.65233 -125.65233 -183.53962 -42.728258 24.40777 -532.29836 -125.65233 0 1190800 -125.66346 -125.66346 27.702049 1.2264011 26.632788 55.246957 -125.66346 0 1190900 -125.66404 -125.66404 3.1337135 2.9153468 -1.6239197 8.1097135 -125.66404 0 1191000 -125.66405 -125.66405 -0.13985547 -0.21350305 -0.21613773 0.010074384 -125.66405 0 1191100 -125.66405 -125.66405 -0.18566653 -0.031980865 -0.16868699 -0.35633172 -125.66405 0 1191200 -125.66405 -125.66405 0.18665571 0.096136121 0.12952362 0.33430737 -125.66405 0 1191300 -125.66405 -125.66405 -0.015498416 -0.018960028 -0.02554579 -0.0019894296 -125.66405 0 1191400 -125.66405 -125.66405 -0.0013164752 0.0039505518 0.011081388 -0.018981366 -125.66405 0 1191500 -125.66405 -125.66405 0.0017319927 0.0045334251 0.009628983 -0.00896643 -125.66405 0 1191600 -125.66405 -125.66405 2.2159353e-06 6.9551866e-05 -3.4192844e-05 -2.8711216e-05 -125.66405 0 1191700 -125.66405 -125.66405 2.0661443e-07 2.278213e-07 1.8932586e-07 2.0269615e-07 -125.66405 0 1191800 -125.66405 -125.66405 9.5476875e-10 2.2131284e-09 -1.5139618e-10 8.0257406e-10 -125.66405 0 1191806 -125.66405 -125.66405 -1.4545217e-09 -6.5262867e-10 -3.5850144e-09 -1.259222e-10 -125.66405 0 Loop time of 1.8636 on 1 procs for 1060 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 = -125.652325375 -125.664050394 -125.664050394 Force two-norm initial, final = 1.35164 9.72185e-12 Force max component initial, final = 1.31364 8.84229e-12 Final line search alpha, max atom move = 1 8.84229e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4118 | 1.4118 | 1.4118 | 0.0 | 75.76 Neigh | 0.1788 | 0.1788 | 0.1788 | 0.0 | 9.59 Comm | 0.068116 | 0.068116 | 0.068116 | 0.0 | 3.66 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.07 Other | | 0.2033 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191806 -125.7461 -125.7461 -169.95173 -70.502616 41.047278 -480.39986 -125.7461 0 1191900 -125.75549 -125.75549 23.743654 10.309913 41.107576 19.813473 -125.75549 0 1192000 -125.75557 -125.75557 -1.2049847 -0.78062342 1.4488022 -4.2831327 -125.75557 0 1192100 -125.75557 -125.75557 0.6003559 -0.17294707 0.81629844 1.1577163 -125.75557 0 1192200 -125.75557 -125.75557 0.24578035 0.056884289 0.68866747 -0.008210718 -125.75557 0 1192300 -125.75557 -125.75557 0.039191611 0.11621385 -0.00029375183 0.0016547386 -125.75557 0 1192400 -125.75557 -125.75557 0.0010154163 0.039786769 -0.033847548 -0.0028929721 -125.75557 0 1192500 -125.75557 -125.75557 -0.0085361937 0.0047249634 -0.015023211 -0.015310334 -125.75557 0 1192600 -125.75557 -125.75557 0.00013219025 -0.00016412846 0.00050001671 6.0682518e-05 -125.75557 0 1192700 -125.75557 -125.75557 -2.1018722e-05 -0.00010319259 8.6669441e-05 -4.6533011e-05 -125.75557 0 1192800 -125.75557 -125.75557 -1.6725885e-05 -1.5899192e-05 -3.2848922e-05 -1.4295394e-06 -125.75557 0 1192900 -125.75557 -125.75557 -7.8669714e-06 5.4174871e-07 -1.8501182e-05 -5.6414811e-06 -125.75557 0 1193000 -125.75557 -125.75557 -3.1851536e-08 -4.4039503e-08 -3.0764131e-08 -2.0750974e-08 -125.75557 0 1193048 -125.75557 -125.75557 3.5430388e-10 1.5892676e-10 5.4677251e-10 3.5721238e-10 -125.75557 0 Loop time of 2.14118 on 1 procs for 1242 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 = -125.746104208 -125.755573915 -125.755573915 Force two-norm initial, final = 1.23114 2.66376e-12 Force max component initial, final = 1.18488 1.34783e-12 Final line search alpha, max atom move = 1 1.34783e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 78.14 Neigh | 0.16791 | 0.16791 | 0.16791 | 0.0 | 7.84 Comm | 0.076675 | 0.076675 | 0.076675 | 0.0 | 3.58 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.07 Other | | 0.2217 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193048 -125.82024 -125.82024 -130.65833 -95.367979 66.68091 -363.28791 -125.82024 0 1193100 -125.82543 -125.82543 -8.3836948 -18.44464 -0.16402891 -6.5424157 -125.82543 0 1193200 -125.82575 -125.82575 2.0036381 7.659048 -3.5881947 1.9400611 -125.82575 0 1193300 -125.82575 -125.82575 1.5009029 0.079209341 2.7987822 1.6247171 -125.82575 0 1193400 -125.82575 -125.82575 -5.1579887e-05 -0.0060897648 -0.0020560731 0.0079910982 -125.82575 0 1193500 -125.82575 -125.82575 0.00045807307 0.0022192005 -0.0024177682 0.0015727869 -125.82575 0 1193600 -125.82575 -125.82575 -0.012213176 -0.010809022 -0.011603296 -0.01422721 -125.82575 0 1193700 -125.82575 -125.82575 -3.1366735e-05 -0.00010768167 3.6805261e-05 -2.3223802e-05 -125.82575 0 1193800 -125.82575 -125.82575 1.4283591e-05 2.0152793e-05 2.1350652e-05 1.3473283e-06 -125.82575 0 1193863 -125.82575 -125.82575 -6.8406142e-08 -7.3529385e-08 -9.2193133e-08 -3.9495907e-08 -125.82575 0 Loop time of 1.45674 on 1 procs for 815 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 = -125.820239619 -125.825754748 -125.825754748 Force two-norm initial, final = 0.962981 3.06686e-10 Force max component initial, final = 0.895574 2.27159e-10 Final line search alpha, max atom move = 1 2.27159e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 75.54 Neigh | 0.16532 | 0.16532 | 0.16532 | 0.0 | 11.35 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 3.68 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1362 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193863 -125.86297 -125.86297 -78.777483 -122.20135 93.942465 -208.07357 -125.86297 0 1193900 -125.86458 -125.86458 -11.161732 -21.684118 -12.691584 0.89050763 -125.86458 0 1194000 -125.86471 -125.86471 2.126748 2.3941198 2.2873669 1.6987572 -125.86471 0 1194100 -125.86471 -125.86471 -0.059435448 -0.17429323 0.037655978 -0.041669095 -125.86471 0 1194200 -125.86471 -125.86471 -0.028052731 -0.047998546 -0.043549482 0.0073898341 -125.86471 0 1194284 -125.86471 -125.86471 -0.0057150883 -0.003601725 -0.0050841617 -0.0084593782 -125.86471 0 Loop time of 1.4343 on 1 procs for 421 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.862972129 -125.864713582 -125.864713582 Force two-norm initial, final = 0.648872 2.59187e-05 Force max component initial, final = 0.51275 2.08473e-05 Final line search alpha, max atom move = 1 2.08473e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 74.55 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 13.30 Comm | 0.060725 | 0.060725 | 0.060725 | 0.0 | 4.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.04 Other | | 0.1129 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 1194284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194284 -125.86962 -125.86962 -12.610289 -127.2244 116.80855 -27.415013 -125.86962 0 1194300 -125.86971 -125.86971 -1.5565866 -0.76467818 -1.1951826 -2.7098991 -125.86971 0 1194400 -125.86971 -125.86971 0.11348168 -0.71804366 0.081974912 0.97651379 -125.86971 0 1194500 -125.86972 -125.86972 -0.027362738 -0.036444852 0.033980457 -0.079623819 -125.86972 0 1194600 -125.86972 -125.86972 -0.0014831223 0.031959079 0.017925604 -0.05433405 -125.86972 0 1194700 -125.86972 -125.86972 -0.00067836959 -0.0021598121 -0.0047303937 0.004855097 -125.86972 0 1194715 -125.86972 -125.86972 0.0030214741 0.0042952837 0.0027196136 0.0020495249 -125.86972 0 Loop time of 0.791841 on 1 procs for 431 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 = -125.869620755 -125.869715072 -125.869715072 Force two-norm initial, final = 0.431097 1.63106e-05 Force max component initial, final = 0.313451 1.05847e-05 Final line search alpha, max atom move = 1 1.05847e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62087 | 0.62087 | 0.62087 | 0.0 | 78.41 Neigh | 0.044011 | 0.044011 | 0.044011 | 0.0 | 5.56 Comm | 0.053635 | 0.053635 | 0.053635 | 0.0 | 6.77 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.07271 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 1194715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194715 -125.84614 -125.84614 49.645858 -120.76196 136.00278 133.69675 -125.84614 0 1194800 -125.84684 -125.84684 -3.3856898 -2.7886726 -6.1264889 -1.241908 -125.84684 0 1194900 -125.84685 -125.84685 0.08865219 0.17534195 0.066156616 0.024458003 -125.84685 0 1195000 -125.84685 -125.84685 0.1130128 0.24263998 0.10329064 -0.0068922357 -125.84685 0 1195100 -125.84685 -125.84685 0.00889536 0.017529888 0.00040688581 0.0087493064 -125.84685 0 1195200 -125.84685 -125.84685 1.930796e-06 -1.1705992e-06 6.9004241e-06 6.256305e-08 -125.84685 0 1195300 -125.84685 -125.84685 9.2706483e-09 -8.489327e-08 1.524531e-07 -3.9747881e-08 -125.84685 0 1195395 -125.84685 -125.84685 -5.7222054e-10 -1.0328644e-09 -8.4855816e-10 1.6476092e-10 -125.84685 0 Loop time of 1.18649 on 1 procs for 680 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 = -125.846139746 -125.84685341 -125.84685341 Force two-norm initial, final = 0.561268 3.92186e-12 Force max component initial, final = 0.335069 2.5456e-12 Final line search alpha, max atom move = 1 2.5456e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91986 | 0.91986 | 0.91986 | 0.0 | 77.53 Neigh | 0.1016 | 0.1016 | 0.1016 | 0.0 | 8.56 Comm | 0.041251 | 0.041251 | 0.041251 | 0.0 | 3.48 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1228 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 1195395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195395 -125.80504 -125.80504 85.028622 -107.7029 131.71782 231.07094 -125.80504 0 1195400 -125.80604 -125.80604 -257.45139 -461.96826 -83.982976 -226.40294 -125.80604 0 1195500 -125.80696 -125.80696 -1.5725807 2.5511599 -4.3277681 -2.941134 -125.80696 0 1195600 -125.80699 -125.80699 0.49668928 0.72443543 0.89429739 -0.12866498 -125.80699 0 1195700 -125.80699 -125.80699 -0.01568855 0.013669131 0.072724224 -0.13345901 -125.80699 0 1195800 -125.80699 -125.80699 -0.0017993243 -0.013588711 0.021753843 -0.013563105 -125.80699 0 1195900 -125.80699 -125.80699 -0.0025690591 0.0035552271 -0.0080472844 -0.0032151199 -125.80699 0 1196000 -125.80699 -125.80699 -6.9843401e-05 0.00013832674 -2.2540191e-05 -0.00032531675 -125.80699 0 1196100 -125.80699 -125.80699 1.3896537e-08 8.8189102e-09 9.7228433e-09 2.3147859e-08 -125.80699 0 1196200 -125.80699 -125.80699 -9.0301047e-09 -9.3763691e-09 -5.975766e-09 -1.1738179e-08 -125.80699 0 1196276 -125.80699 -125.80699 4.8720192e-09 1.7875769e-09 -7.6481486e-10 1.3593295e-08 -125.80699 0 Loop time of 1.54235 on 1 procs for 881 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 = -125.805036246 -125.806991374 -125.806991374 Force two-norm initial, final = 0.719441 3.45692e-11 Force max component initial, final = 0.569355 3.34918e-11 Final line search alpha, max atom move = 1 3.34918e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1662 | 1.1662 | 1.1662 | 0.0 | 75.61 Neigh | 0.13591 | 0.13591 | 0.13591 | 0.0 | 8.81 Comm | 0.056511 | 0.056511 | 0.056511 | 0.0 | 3.66 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.1825 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 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 : 1196276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196276 -125.75802 -125.75802 102.03054 -90.421422 120.47559 276.03745 -125.75802 0 1196300 -125.76034 -125.76034 11.737377 3.3211982 13.854887 18.036047 -125.76034 0 1196400 -125.76064 -125.76064 1.0746885 3.8662918 -1.9597773 1.3175511 -125.76064 0 1196500 -125.76065 -125.76065 -0.28629833 -0.038882929 1.1407797 -1.9607918 -125.76065 0 1196600 -125.76065 -125.76065 0.0036744273 0.074700059 -0.0058107684 -0.057866009 -125.76065 0 1196656 -125.76065 -125.76065 0.00015890334 0.011242451 -0.015537127 0.0047713863 -125.76065 0 Loop time of 0.74212 on 1 procs for 380 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 = -125.758016773 -125.760652594 -125.760652594 Force two-norm initial, final = 0.790509 4.88186e-05 Force max component initial, final = 0.680292 3.82964e-05 Final line search alpha, max atom move = 1 3.82964e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52875 | 0.52875 | 0.52875 | 0.0 | 71.25 Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 13.83 Comm | 0.027255 | 0.027255 | 0.027255 | 0.0 | 3.67 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.0829 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 1196656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196656 -125.71304 -125.71304 98.669434 -75.635673 102.16546 269.47851 -125.71304 0 1196700 -125.7154 -125.7154 0.21054535 3.6134775 1.7915508 -4.7733922 -125.7154 0 1196800 -125.71553 -125.71553 -0.49645253 -0.7096311 -0.78548657 0.0057600832 -125.71553 0 1196900 -125.71553 -125.71553 -0.11785855 -0.067333571 -0.065305332 -0.22093673 -125.71553 0 1197000 -125.71553 -125.71553 -0.049091368 -0.018497476 -0.08192243 -0.046854197 -125.71553 0 1197100 -125.71553 -125.71553 -0.0037055799 0.0031593045 -0.010127209 -0.004148835 -125.71553 0 1197200 -125.71553 -125.71553 -7.2088362e-05 -0.00028598204 0.00012157508 -5.1858126e-05 -125.71553 0 1197300 -125.71553 -125.71553 -4.1578776e-06 -5.5324439e-05 3.9133045e-05 3.7177614e-06 -125.71553 0 1197400 -125.71553 -125.71553 -8.0011017e-07 -3.1917174e-07 -6.8668575e-07 -1.394473e-06 -125.71553 0 1197500 -125.71553 -125.71553 9.911881e-10 1.5490464e-08 -1.0282719e-08 -2.2341805e-09 -125.71553 0 1197545 -125.71553 -125.71553 -9.0419287e-10 -7.884584e-10 -9.4983473e-10 -9.7428547e-10 -125.71553 0 Loop time of 1.8673 on 1 procs for 889 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 = -125.713037362 -125.715528603 -125.715528603 Force two-norm initial, final = 0.750026 4.12522e-12 Force max component initial, final = 0.664294 2.4016e-12 Final line search alpha, max atom move = 1 2.4016e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 78.41 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 5.50 Comm | 0.089574 | 0.089574 | 0.089574 | 0.0 | 4.80 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.05 Other | | 0.2097 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197545 -125.67452 -125.67452 86.41853 -57.210411 83.258241 233.20776 -125.67452 0 1197600 -125.67633 -125.67633 4.8006579 9.9355003 -3.1571645 7.623638 -125.67633 0 1197700 -125.6764 -125.6764 -0.11350682 -0.074339426 -0.22389952 -0.042281525 -125.6764 0 1197800 -125.6764 -125.6764 0.076064272 -0.054093357 0.063732341 0.21855383 -125.6764 0 1197900 -125.6764 -125.6764 0.12915653 0.35131008 0.017661201 0.018498319 -125.6764 0 1198000 -125.6764 -125.6764 0.03466772 -0.010488138 0.041658755 0.072832544 -125.6764 0 1198100 -125.6764 -125.6764 0.0002340523 0.00080410873 -0.00054979175 0.00044783991 -125.6764 0 1198200 -125.6764 -125.6764 8.9744478e-06 1.0459593e-05 9.6538278e-06 6.8099229e-06 -125.6764 0 1198248 -125.6764 -125.6764 3.7055149e-07 1.7830309e-07 1.2796089e-06 -3.4625751e-07 -125.6764 0 Loop time of 1.03001 on 1 procs for 703 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 = -125.674521545 -125.676397747 -125.676397747 Force two-norm initial, final = 0.640258 7.26224e-09 Force max component initial, final = 0.575026 3.15571e-09 Final line search alpha, max atom move = 1 3.15571e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80899 | 0.80899 | 0.80899 | 0.0 | 78.54 Neigh | 0.080234 | 0.080234 | 0.080234 | 0.0 | 7.79 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 3.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.08 Other | | 0.1004 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 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 : 1198248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198248 -125.64488 -125.64488 66.239788 -40.721828 59.57964 179.86155 -125.64488 0 1198300 -125.64595 -125.64595 -3.3388448 -23.123444 11.07249 2.0344203 -125.64595 0 1198400 -125.64601 -125.64601 0.091384814 1.111111 0.17971207 -1.0166686 -125.64601 0 1198500 -125.64601 -125.64601 0.074555755 0.14140337 0.2739316 -0.19166771 -125.64601 0 1198600 -125.64601 -125.64601 0.038641202 0.11288045 -0.026319961 0.029363115 -125.64601 0 1198700 -125.64601 -125.64601 0.06187707 0.061326129 -0.032403683 0.15670876 -125.64601 0 1198800 -125.64601 -125.64601 0.038715629 -0.0014637389 0.01091919 0.10669144 -125.64601 0 1198900 -125.64601 -125.64601 0.040496208 0.03965987 0.031967347 0.049861408 -125.64601 0 1199000 -125.64601 -125.64601 0.046229374 0.068028446 0.021684318 0.048975358 -125.64601 0 1199100 -125.64601 -125.64601 0.010028955 0.009976762 0.020309993 -0.00019988954 -125.64601 0 1199200 -125.64601 -125.64601 0.017604447 -0.00015967176 0.02398004 0.028992973 -125.64601 0 1199300 -125.64601 -125.64601 0.014055168 0.021895157 -0.0034999108 0.023770256 -125.64601 0 1199400 -125.64601 -125.64601 -0.0029588425 -0.00067331412 -0.0024771553 -0.0057260581 -125.64601 0 1199500 -125.64601 -125.64601 -2.3091741e-05 2.5031655e-05 -9.2073669e-05 -2.2332097e-06 -125.64601 0 1199600 -125.64601 -125.64601 -6.0461689e-07 6.5051767e-08 -1.0521847e-06 -8.2671775e-07 -125.64601 0 1199700 -125.64601 -125.64601 -1.0365219e-09 -4.0631938e-09 6.1901284e-09 -5.2365004e-09 -125.64601 0 1199770 -125.64601 -125.64601 -2.149192e-09 3.0002266e-09 -6.9688556e-09 -2.4789471e-09 -125.64601 0 Loop time of 2.97254 on 1 procs for 1522 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 = -125.644880592 -125.646010043 -125.646010043 Force two-norm initial, final = 0.48857 2.09221e-11 Force max component initial, final = 0.443587 1.71896e-11 Final line search alpha, max atom move = 1 1.71896e-11 Iterations, force evaluations = 1522 3044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4476 | 2.4476 | 2.4476 | 0.0 | 82.34 Neigh | 0.1064 | 0.1064 | 0.1064 | 0.0 | 3.58 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 3.41 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.05 Other | | 0.3151 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 111 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 : 1199770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199770 -125.6253 -125.6253 42.515493 -29.186948 37.915821 118.81761 -125.6253 0 1199800 -125.62576 -125.62576 -3.5040943 -6.8819553 -1.3427804 -2.2875472 -125.62576 0 1199900 -125.6258 -125.6258 -3.526771 -0.78789731 -7.8650783 -1.9273373 -125.6258 0 1200000 -125.6258 -125.6258 -0.044937553 0.065023451 -0.4117878 0.21195169 -125.6258 0 1200100 -125.6258 -125.6258 0.0071859587 0.0030687572 0.0068288933 0.011660226 -125.6258 0 1200123 -125.6258 -125.6258 -0.0034047154 -0.022235447 0.029155847 -0.017134546 -125.6258 0 Loop time of 1.20929 on 1 procs for 353 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 = -125.625297782 -125.625801694 -125.625801694 Force two-norm initial, final = 0.322938 0.000100981 Force max component initial, final = 0.293088 7.19263e-05 Final line search alpha, max atom move = 1 7.19263e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88258 | 0.88258 | 0.88258 | 0.0 | 72.98 Neigh | 0.14801 | 0.14801 | 0.14801 | 0.0 | 12.24 Comm | 0.051467 | 0.051467 | 0.051467 | 0.0 | 4.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.1267 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 1200123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200123 -125.6164 -125.6164 19.945921 -13.409033 18.425416 54.821381 -125.6164 0 1200200 -125.61651 -125.61651 -0.17505249 0.1840948 -0.4040462 -0.30520606 -125.61651 0 1200300 -125.61651 -125.61651 0.01202207 -0.13851489 0.081903157 0.09267794 -125.61651 0 1200400 -125.61651 -125.61651 0.17097638 0.30952562 0.17478823 0.028615307 -125.61651 0 1200500 -125.61651 -125.61651 0.094177263 -0.0099973411 0.081913875 0.21061525 -125.61651 0 1200509 -125.61651 -125.61651 -0.012864819 -0.0093516869 -0.013538209 -0.015704561 -125.61651 0 Loop time of 0.757475 on 1 procs for 386 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 = -125.61640164 -125.616510887 -125.616510887 Force two-norm initial, final = 0.149672 7.00107e-05 Force max component initial, final = 0.135244 3.8743e-05 Final line search alpha, max atom move = 1 3.8743e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58985 | 0.58985 | 0.58985 | 0.0 | 77.87 Neigh | 0.041659 | 0.041659 | 0.041659 | 0.0 | 5.50 Comm | 0.038037 | 0.038037 | 0.038037 | 0.0 | 5.02 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.08733 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 1200509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200509 -125.61831 -125.61831 -3.5089529 2.113111 -2.9518406 -9.6881291 -125.61831 0 1200600 -125.61832 -125.61832 0.48997019 0.074876596 0.82756635 0.56746764 -125.61832 0 1200700 -125.61832 -125.61832 0.12952953 0.16535477 0.010820983 0.21241284 -125.61832 0 1200800 -125.61832 -125.61832 -0.037402594 0.021115184 -0.050152785 -0.083170181 -125.61832 0 1200900 -125.61832 -125.61832 -0.0013209562 -0.0052912345 -0.0060939829 0.0074223489 -125.61832 0 1201000 -125.61832 -125.61832 8.8806848e-05 0.00041615633 -0.00018922147 3.9485693e-05 -125.61832 0 1201100 -125.61832 -125.61832 1.1584698e-06 1.9686204e-06 3.1801603e-07 1.1887731e-06 -125.61832 0 1201200 -125.61832 -125.61832 8.6716936e-09 -7.9454896e-08 1.4357167e-07 -3.810169e-08 -125.61832 0 1201300 -125.61832 -125.61832 7.0827258e-10 4.156543e-10 -4.15173e-10 2.1243364e-09 -125.61832 0 1201400 -125.61832 -125.61832 -3.4471783e-10 -3.7751515e-09 1.6261816e-09 1.1148164e-09 -125.61832 0 1201410 -125.61832 -125.61832 7.1596624e-10 -1.0360997e-09 1.5979609e-09 1.5860376e-09 -125.61832 0 Loop time of 1.53094 on 1 procs for 901 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 = -125.618313291 -125.618316488 -125.618316488 Force two-norm initial, final = 0.0260442 6.97951e-12 Force max component initial, final = 0.023902 3.94237e-12 Final line search alpha, max atom move = 1 3.94237e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 84.62 Neigh | 0.0084238 | 0.0084238 | 0.0084238 | 0.0 | 0.55 Comm | 0.05442 | 0.05442 | 0.05442 | 0.0 | 3.55 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.07 Other | | 0.1712 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48829 Ave neighs/atom = 420.94 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201410 -125.63101 -125.63101 -27.941527 14.192507 -23.480626 -74.536463 -125.63101 0 1201500 -125.6312 -125.6312 -0.099434858 0.49202395 0.64119707 -1.4315256 -125.6312 0 1201600 -125.6312 -125.6312 -0.055315012 0.0051065434 -0.090605833 -0.080445747 -125.6312 0 1201700 -125.6312 -125.6312 -0.048434394 -0.10980992 -0.0050795982 -0.03041366 -125.6312 0 1201800 -125.6312 -125.6312 -0.0013061816 0.0013334072 0.0024648126 -0.0077167645 -125.6312 0 1201880 -125.6312 -125.6312 -0.00093501156 0.002929822 -0.0019081522 -0.0038267044 -125.6312 0 Loop time of 0.820396 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.631008244 -125.631203841 -125.631203841 Force two-norm initial, final = 0.200052 2.12154e-05 Force max component initial, final = 0.18389 9.44101e-06 Final line search alpha, max atom move = 1 9.44101e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63081 | 0.63081 | 0.63081 | 0.0 | 76.89 Neigh | 0.070843 | 0.070843 | 0.070843 | 0.0 | 8.64 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 3.89 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.07 Other | | 0.0862 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48825 ave 48825 max 48825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48825 Ave neighs/atom = 420.905 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 : 1201880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201880 -125.65419 -125.65419 -45.6331 32.803022 -41.212006 -128.49032 -125.65419 0 1201900 -125.65473 -125.65473 -10.579816 -29.087909 3.9186458 -6.5701843 -125.65473 0 1202000 -125.65483 -125.65483 1.3028786 0.84577074 3.0847604 -0.021895521 -125.65483 0 1202100 -125.65483 -125.65483 -0.2399572 -0.40720921 -0.38599092 0.073328538 -125.65483 0 1202200 -125.65483 -125.65483 -0.034629489 -0.014988076 -0.018813819 -0.070086572 -125.65483 0 1202300 -125.65483 -125.65483 -0.0016950536 -0.011195018 0.0057408349 0.00036902242 -125.65483 0 1202400 -125.65483 -125.65483 0.00043622421 0.00046260832 3.7097579e-05 0.00080896674 -125.65483 0 1202500 -125.65483 -125.65483 -0.0001486275 -5.7712809e-05 -0.00021082105 -0.00017734863 -125.65483 0 1202600 -125.65483 -125.65483 2.0262052e-07 -1.2900473e-07 -5.0959107e-06 5.832777e-06 -125.65483 0 1202676 -125.65483 -125.65483 2.833313e-10 9.8134084e-10 -7.5058125e-10 6.1923431e-10 -125.65483 0 Loop time of 1.81392 on 1 procs for 796 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 = -125.654192221 -125.654832276 -125.654832276 Force two-norm initial, final = 0.350225 9.73391e-12 Force max component initial, final = 0.316976 2.42047e-12 Final line search alpha, max atom move = 1 2.42047e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4079 | 1.4079 | 1.4079 | 0.0 | 77.62 Neigh | 0.13826 | 0.13826 | 0.13826 | 0.0 | 7.62 Comm | 0.079204 | 0.079204 | 0.079204 | 0.0 | 4.37 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.1874 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48820 ave 48820 max 48820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48820 Ave neighs/atom = 420.862 Neighbor list builds = 84 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 : 1202676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202676 -125.68704 -125.68704 -67.866343 42.284702 -61.244475 -184.63926 -125.68704 0 1202700 -125.68817 -125.68817 -25.311089 23.175992 -55.263114 -43.846147 -125.68817 0 1202800 -125.68832 -125.68832 1.0456296 0.90251238 -2.3533117 4.5876882 -125.68832 0 1202900 -125.68833 -125.68833 0.0014006398 0.02329914 -0.017782896 -0.0013143246 -125.68833 0 1203000 -125.68833 -125.68833 0.010418088 0.010111822 -0.0049476787 0.026090119 -125.68833 0 1203100 -125.68833 -125.68833 0.0085901807 -0.11065389 0.053733432 0.082690998 -125.68833 0 1203200 -125.68833 -125.68833 0.0010586178 0.0052330711 0.0095831077 -0.011640325 -125.68833 0 1203300 -125.68833 -125.68833 0.00013993737 -0.00090819582 -0.0026859127 0.0040139206 -125.68833 0 1203400 -125.68833 -125.68833 0.000191699 0.00021394953 0.00017112184 0.00019002562 -125.68833 0 1203500 -125.68833 -125.68833 2.9554333e-09 4.9499356e-09 1.9336116e-08 -1.5419751e-08 -125.68833 0 1203582 -125.68833 -125.68833 1.0045171e-09 5.9661378e-10 5.6857172e-09 -3.2687797e-09 -125.68833 0 Loop time of 1.53826 on 1 procs for 906 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 = -125.68704209 -125.688326121 -125.688326121 Force two-norm initial, final = 0.501628 1.65893e-11 Force max component initial, final = 0.45543 1.40221e-11 Final line search alpha, max atom move = 1 1.40221e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 79.14 Neigh | 0.095245 | 0.095245 | 0.095245 | 0.0 | 6.19 Comm | 0.055426 | 0.055426 | 0.055426 | 0.0 | 3.60 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.169 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203582 -125.72798 -125.72798 -81.518623 58.102419 -79.033399 -223.62489 -125.72798 0 1203600 -125.72961 -125.72961 -64.11828 -94.115677 -89.621062 -8.6181023 -125.72961 0 1203700 -125.72992 -125.72992 5.3505778 2.9298964 5.3598489 7.761988 -125.72992 0 1203800 -125.72992 -125.72992 -0.31644822 0.12278907 -0.24824343 -0.82389031 -125.72992 0 1203900 -125.72992 -125.72992 -0.0034359817 0.032526377 -0.011791768 -0.031042554 -125.72992 0 1204000 -125.72992 -125.72992 0.0038967164 0.0037895634 0.0041809101 0.0037196757 -125.72992 0 1204100 -125.72992 -125.72992 0.00015442769 0.00024118158 9.8614787e-05 0.00012348671 -125.72992 0 1204200 -125.72992 -125.72992 5.6740533e-05 2.2433668e-05 5.3639733e-05 9.4148197e-05 -125.72992 0 1204217 -125.72992 -125.72992 -8.7189309e-06 -1.1298926e-05 -1.0681441e-05 -4.176426e-06 -125.72992 0 Loop time of 1.17572 on 1 procs for 635 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 = -125.727976295 -125.729923717 -125.729923717 Force two-norm initial, final = 0.615241 6.92593e-08 Force max component initial, final = 0.551486 2.78555e-08 Final line search alpha, max atom move = 1 2.78555e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91046 | 0.91046 | 0.91046 | 0.0 | 77.44 Neigh | 0.1068 | 0.1068 | 0.1068 | 0.0 | 9.08 Comm | 0.046964 | 0.046964 | 0.046964 | 0.0 | 3.99 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.06 Other | | 0.1106 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 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 : 1204217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204217 -125.77393 -125.77393 -91.801108 71.485472 -96.684818 -250.20398 -125.77393 0 1204300 -125.77627 -125.77627 12.183802 12.366143 19.562201 4.6230621 -125.77627 0 1204400 -125.77636 -125.77636 -0.053575782 -0.078759321 -0.061348091 -0.020619935 -125.77636 0 1204500 -125.77636 -125.77636 0.21096876 0.23428871 0.58100679 -0.18238922 -125.77636 0 1204600 -125.77636 -125.77636 -0.0021694237 0.011897448 -0.0009986595 -0.01740706 -125.77636 0 1204700 -125.77636 -125.77636 -1.6775904e-07 9.2868887e-06 -1.3304083e-05 3.5139177e-06 -125.77636 0 1204755 -125.77636 -125.77636 -9.9613116e-09 -1.1682483e-08 -6.9724517e-09 -1.1229e-08 -125.77636 0 Loop time of 0.930301 on 1 procs for 538 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 = -125.773925845 -125.77635631 -125.77635631 Force two-norm initial, final = 0.698563 1.63071e-10 Force max component initial, final = 0.616893 4.42801e-11 Final line search alpha, max atom move = 1 4.42801e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71386 | 0.71386 | 0.71386 | 0.0 | 76.73 Neigh | 0.08816 | 0.08816 | 0.08816 | 0.0 | 9.48 Comm | 0.034142 | 0.034142 | 0.034142 | 0.0 | 3.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.09338 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48900 ave 48900 max 48900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48900 Ave neighs/atom = 421.552 Neighbor list builds = 89 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 : 1204755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204755 -125.8197 -125.8197 -89.108294 88.56092 -111.66415 -244.22165 -125.8197 0 1204800 -125.82192 -125.82192 -6.1119467 -5.1656501 -13.281332 0.11114226 -125.82192 0 1204900 -125.82206 -125.82206 0.2008949 0.11282308 0.23658284 0.25327878 -125.82206 0 1205000 -125.82206 -125.82206 0.23733559 -0.1134784 0.23820464 0.58728054 -125.82206 0 1205100 -125.82206 -125.82206 0.070576757 0.0083841563 0.38913025 -0.18578413 -125.82206 0 1205200 -125.82206 -125.82206 -0.063112192 -0.14368183 -0.019815324 -0.02583942 -125.82206 0 1205300 -125.82206 -125.82206 -0.034632698 -0.068704406 0.0087254451 -0.043919132 -125.82206 0 1205400 -125.82206 -125.82206 -0.060651632 -0.12123403 0.029171171 -0.089892038 -125.82206 0 1205500 -125.82206 -125.82206 -0.00094492011 -0.0014697071 -0.00098170513 -0.00038334806 -125.82206 0 1205600 -125.82206 -125.82206 1.4348976e-06 -5.8326194e-06 -1.5999076e-05 2.6136388e-05 -125.82206 0 1205700 -125.82206 -125.82206 1.0661493e-06 1.6535726e-06 6.5516467e-07 8.8971065e-07 -125.82206 0 1205800 -125.82206 -125.82206 -3.8703638e-09 -5.975368e-09 -5.0161965e-09 -6.1952698e-10 -125.82206 0 1205874 -125.82206 -125.82206 5.2001565e-09 5.0083237e-09 5.2999488e-09 5.2921969e-09 -125.82206 0 Loop time of 2.10013 on 1 procs for 1119 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 = -125.819702952 -125.822062039 -125.822062039 Force two-norm initial, final = 0.710418 2.23289e-11 Force max component initial, final = 0.601991 1.30626e-11 Final line search alpha, max atom move = 1 1.30626e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7252 | 1.7252 | 1.7252 | 0.0 | 82.15 Neigh | 0.09822 | 0.09822 | 0.09822 | 0.0 | 4.68 Comm | 0.065218 | 0.065218 | 0.065218 | 0.0 | 3.11 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.06 Other | | 0.2099 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 1205874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205874 -125.85684 -125.85684 -69.720793 104.7324 -122.20795 -191.68683 -125.85684 0 1205900 -125.85819 -125.85819 -4.69578 -5.4736338 -5.4033992 -3.210307 -125.85819 0 1206000 -125.85835 -125.85835 0.2327242 0.12709303 0.20747151 0.36360807 -125.85835 0 1206100 -125.85836 -125.85836 0.069791275 -0.18892973 0.32624716 0.072056393 -125.85836 0 1206200 -125.85836 -125.85836 -0.00084487992 -0.0013233984 0.0033957864 -0.0046070278 -125.85836 0 1206300 -125.85836 -125.85836 0.00085979476 0.00079032586 0.00097470734 0.00081435107 -125.85836 0 1206400 -125.85836 -125.85836 0.00010264692 0.00012690129 5.3408204e-05 0.00012763127 -125.85836 0 1206500 -125.85836 -125.85836 6.4159072e-07 1.0762455e-06 -3.860511e-06 4.7090377e-06 -125.85836 0 1206600 -125.85836 -125.85836 -1.2316712e-09 4.7122888e-08 -4.3954717e-08 -6.8631851e-09 -125.85836 0 1206679 -125.85836 -125.85836 2.2909638e-08 3.5510008e-08 1.0079967e-08 2.313894e-08 -125.85836 0 Loop time of 2.31006 on 1 procs for 805 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 = -125.856836199 -125.858362237 -125.858362237 Force two-norm initial, final = 0.62661 1.07799e-10 Force max component initial, final = 0.472382 8.74724e-11 Final line search alpha, max atom move = 1 8.74724e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7699 | 1.7699 | 1.7699 | 0.0 | 76.62 Neigh | 0.1666 | 0.1666 | 0.1666 | 0.0 | 7.21 Comm | 0.073916 | 0.073916 | 0.073916 | 0.0 | 3.20 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.04 Other | | 0.2984 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48920 ave 48920 max 48920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48920 Ave neighs/atom = 421.724 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 : 1206679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206679 -125.87388 -125.87388 -30.24321 120.045 -124.41718 -86.357441 -125.87388 0 1206700 -125.87421 -125.87421 -2.0134598 -1.15769 -7.608833 2.7261435 -125.87421 0 1206800 -125.87424 -125.87424 -0.33647089 -0.34233968 -0.30340481 -0.36366816 -125.87424 0 1206900 -125.87424 -125.87424 0.0093964355 -0.067861538 0.096269806 -0.00021896059 -125.87424 0 1207000 -125.87424 -125.87424 -0.047604208 -0.036967808 -0.0021473998 -0.10369742 -125.87424 0 1207100 -125.87424 -125.87424 -0.017668968 -0.030531565 -0.012946745 -0.0095285931 -125.87424 0 1207125 -125.87424 -125.87424 0.0016479633 -0.015459949 0.010462988 0.0099408508 -125.87424 0 Loop time of 0.869274 on 1 procs for 446 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 = -125.873877051 -125.874243792 -125.874243792 Force two-norm initial, final = 0.478787 5.23552e-05 Force max component initial, final = 0.306551 3.80792e-05 Final line search alpha, max atom move = 1 3.80792e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65842 | 0.65842 | 0.65842 | 0.0 | 75.74 Neigh | 0.075294 | 0.075294 | 0.075294 | 0.0 | 8.66 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 3.36 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.06 Other | | 0.1057 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 1207125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207125 -125.85934 -125.85934 30.731479 129.08415 -115.54144 78.651718 -125.85934 0 1207200 -125.85963 -125.85963 0.71069757 3.5253537 1.5779172 -2.9711782 -125.85963 0 1207300 -125.85963 -125.85963 0.25293455 0.30902728 0.6133087 -0.16353234 -125.85963 0 1207400 -125.85963 -125.85963 0.1218591 0.18468367 0.15534707 0.025546555 -125.85963 0 1207500 -125.85963 -125.85963 0.05244223 -0.010080806 0.099237932 0.068169562 -125.85963 0 1207600 -125.85963 -125.85963 -0.054052512 -0.049944344 -0.019836515 -0.092376676 -125.85963 0 1207700 -125.85963 -125.85963 -0.0014765548 0.0019049571 -0.0034328619 -0.0029017596 -125.85963 0 1207800 -125.85963 -125.85963 -0.0050600942 -0.010060246 -0.0056193873 0.00049935076 -125.85963 0 1207900 -125.85963 -125.85963 4.40459e-06 8.1780771e-05 -6.0290691e-05 -8.2763095e-06 -125.85963 0 1207994 -125.85963 -125.85963 -4.2462197e-09 1.2592138e-08 -8.8607084e-08 6.3276286e-08 -125.85963 0 Loop time of 1.44572 on 1 procs for 869 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 = -125.859336967 -125.85963413 -125.85963413 Force two-norm initial, final = 0.470959 2.72226e-10 Force max component initial, final = 0.318025 2.18368e-10 Final line search alpha, max atom move = 1 2.18368e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 78.91 Neigh | 0.10229 | 0.10229 | 0.10229 | 0.0 | 7.08 Comm | 0.051401 | 0.051401 | 0.051401 | 0.0 | 3.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.07 Other | | 0.15 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 1207994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207994 -125.80782 -125.80782 103.25849 125.0045 -96.579182 281.35015 -125.80782 0 1208000 -125.80975 -125.80975 -34.746098 37.55123 -116.34897 -25.440554 -125.80975 0 1208100 -125.81068 -125.81068 3.9533599 1.0712161 10.55666 0.23220327 -125.81068 0 1208200 -125.8107 -125.8107 0.94318172 2.7772628 -0.021061679 0.073344012 -125.8107 0 1208300 -125.8107 -125.8107 0.12742805 0.12116758 0.041759977 0.21935658 -125.8107 0 1208400 -125.8107 -125.8107 -0.038289781 -0.27694158 -0.10725868 0.26933092 -125.8107 0 1208500 -125.8107 -125.8107 -0.032200748 -0.038353628 -0.031784845 -0.02646377 -125.8107 0 1208600 -125.8107 -125.8107 -0.0041869895 0.025128198 -0.0065059515 -0.031183215 -125.8107 0 1208700 -125.8107 -125.8107 0.0034729945 0.0028533944 0.0038204344 0.0037451548 -125.8107 0 1208800 -125.8107 -125.8107 4.072755e-06 -6.554544e-06 6.6847852e-07 1.8104331e-05 -125.8107 0 1208900 -125.8107 -125.8107 1.7316882e-07 2.4115684e-07 1.4436042e-07 1.3398918e-07 -125.8107 0 1208969 -125.8107 -125.8107 -1.2147534e-08 -1.088241e-08 4.0464401e-09 -2.9606633e-08 -125.8107 0 Loop time of 1.739 on 1 procs for 975 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 = -125.807819349 -125.810700217 -125.810700217 Force two-norm initial, final = 0.811543 8.07605e-11 Force max component initial, final = 0.693215 7.2942e-11 Final line search alpha, max atom move = 1 7.2942e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3733 | 1.3733 | 1.3733 | 0.0 | 78.97 Neigh | 0.11845 | 0.11845 | 0.11845 | 0.0 | 6.81 Comm | 0.077538 | 0.077538 | 0.077538 | 0.0 | 4.46 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.07 Other | | 0.1682 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 107 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 : 1208969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208969 -125.72511 -125.72511 170.83198 108.15315 -70.700314 475.04311 -125.72511 0 1209000 -125.73186 -125.73186 -13.21231 -40.121476 30.90208 -30.417535 -125.73186 0 1209100 -125.73269 -125.73269 1.0589818 3.2335542 0.1295805 -0.18618924 -125.73269 0 1209200 -125.73272 -125.73272 -0.2195778 -0.13316503 -0.33625809 -0.18931028 -125.73272 0 1209300 -125.73272 -125.73272 -0.058103427 0.17824351 -0.1043459 -0.24820789 -125.73272 0 1209400 -125.73272 -125.73272 -0.017564862 0.014471007 -0.098676134 0.03151054 -125.73272 0 1209500 -125.73272 -125.73272 0.00085693271 0.0051407916 0.01003314 -0.012603134 -125.73272 0 1209600 -125.73272 -125.73272 -0.0086803406 -0.0081902237 -0.013616148 -0.0042346502 -125.73272 0 1209700 -125.73272 -125.73272 -3.3432623e-05 -0.00098196002 -0.0012345696 0.0021162318 -125.73272 0 1209800 -125.73272 -125.73272 -1.5055339e-07 2.6523603e-07 -7.9457924e-07 7.7683031e-08 -125.73272 0 1209900 -125.73272 -125.73272 8.693959e-10 6.0581021e-09 -5.1083998e-09 1.6584854e-09 -125.73272 0 1209941 -125.73272 -125.73272 -4.6543574e-09 -5.3738098e-09 -3.0922844e-09 -5.496978e-09 -125.73272 0 Loop time of 1.68279 on 1 procs for 972 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 = -125.725112191 -125.732719099 -125.732719099 Force two-norm initial, final = 1.24364 2.58473e-11 Force max component initial, final = 1.17075 1.35459e-11 Final line search alpha, max atom move = 1 1.35459e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 77.90 Neigh | 0.1366 | 0.1366 | 0.1366 | 0.0 | 8.12 Comm | 0.063731 | 0.063731 | 0.063731 | 0.0 | 3.79 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.06 Other | | 0.1702 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209941 -125.62489 -125.62489 217.44881 79.593844 -45.921987 618.67458 -125.62489 0 1210000 -125.63645 -125.63645 -15.215435 -4.5814179 -38.201434 -2.8634536 -125.63645 0 1210100 -125.63691 -125.63691 -0.39291964 -0.24101552 0.086908925 -1.0246523 -125.63691 0 1210200 -125.63691 -125.63691 -0.48508162 -0.77544958 -3.1577285 2.4779332 -125.63691 0 1210300 -125.63692 -125.63692 0.20235514 0.48535877 0.19313074 -0.071424103 -125.63692 0 1210400 -125.63692 -125.63692 0.16011039 0.21220758 0.13263174 0.13549187 -125.63692 0 1210500 -125.63692 -125.63692 0.056343953 0.084761587 0.037514275 0.046755996 -125.63692 0 1210600 -125.63692 -125.63692 0.033437769 -0.0016553647 0.084811721 0.01715695 -125.63692 0 1210700 -125.63692 -125.63692 0.0053617225 0.0014615832 0.030777791 -0.016154206 -125.63692 0 1210800 -125.63692 -125.63692 0.0037519879 0.0016792073 0.0057613574 0.0038153989 -125.63692 0 1210900 -125.63692 -125.63692 0.0013733057 0.0023855668 0.00036530817 0.001369042 -125.63692 0 1211000 -125.63692 -125.63692 7.4495628e-07 9.6384816e-05 -7.5831776e-05 -1.831817e-05 -125.63692 0 1211100 -125.63692 -125.63692 4.3078565e-12 2.7713408e-10 -7.6466954e-10 5.0045903e-10 -125.63692 0 1211104 -125.63692 -125.63692 -5.8177657e-10 -5.0005328e-10 -7.6523833e-10 -4.8003809e-10 -125.63692 0 Loop time of 2.6926 on 1 procs for 1163 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 = -125.624889707 -125.636915874 -125.636915874 Force two-norm initial, final = 1.58109 3.28051e-12 Force max component initial, final = 1.52536 1.88778e-12 Final line search alpha, max atom move = 1 1.88778e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2125 | 2.2125 | 2.2125 | 0.0 | 82.17 Neigh | 0.11952 | 0.11952 | 0.11952 | 0.0 | 4.44 Comm | 0.08536 | 0.08536 | 0.08536 | 0.0 | 3.17 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.05 Other | | 0.2736 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48824 ave 48824 max 48824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48824 Ave neighs/atom = 420.897 Neighbor list builds = 117 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 : 1211104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211104 -125.52072 -125.52072 234.70838 47.707767 -26.696297 683.11366 -125.52072 0 1211200 -125.53455 -125.53455 -2.9189723 -1.7964514 -13.236267 6.275802 -125.53455 0 1211300 -125.5349 -125.5349 -0.75742227 -1.7978716 -0.83671889 0.36232366 -125.5349 0 1211400 -125.53491 -125.53491 0.16462708 0.22857949 0.17475346 0.090548294 -125.53491 0 1211500 -125.53491 -125.53491 -0.22151392 -0.38171842 -0.073649922 -0.20917343 -125.53491 0 1211600 -125.53491 -125.53491 -0.028890387 -0.034050813 -0.030261933 -0.022358417 -125.53491 0 1211700 -125.53491 -125.53491 0.005070241 0.0046221434 0.017057798 -0.0064692185 -125.53491 0 1211800 -125.53491 -125.53491 0.0015878339 -0.0075119262 0.0045027439 0.0077726839 -125.53491 0 1211900 -125.53491 -125.53491 2.0894998e-08 4.4001626e-07 -3.8025424e-07 2.9229793e-09 -125.53491 0 1212000 -125.53491 -125.53491 4.9533346e-09 1.5274135e-08 -1.3358263e-08 1.2944132e-08 -125.53491 0 1212019 -125.53491 -125.53491 8.2035313e-09 3.7102543e-08 3.7689372e-09 -1.6260887e-08 -125.53491 0 Loop time of 1.40659 on 1 procs for 915 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 = -125.520720608 -125.534906808 -125.534906808 Force two-norm initial, final = 1.73308 1.0118e-10 Force max component initial, final = 1.68513 9.15908e-11 Final line search alpha, max atom move = 1 9.15908e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0412 | 1.0412 | 1.0412 | 0.0 | 74.02 Neigh | 0.15489 | 0.15489 | 0.15489 | 0.0 | 11.01 Comm | 0.059135 | 0.059135 | 0.059135 | 0.0 | 4.20 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.07 Other | | 0.1502 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212019 -125.42119 -125.42119 231.60713 17.934049 -13.138319 690.02566 -125.42119 0 1212100 -125.43502 -125.43502 -48.163832 -98.766345 -4.5726931 -41.152458 -125.43502 0 1212200 -125.43529 -125.43529 3.3066049 0.91079059 3.0706194 5.9384047 -125.43529 0 1212300 -125.43531 -125.43531 0.13669317 0.020552404 0.29011113 0.099415983 -125.43531 0 1212400 -125.43531 -125.43531 -0.044184419 0.15994904 -0.059214288 -0.23328801 -125.43531 0 1212500 -125.43531 -125.43531 -0.0039318257 0.0055875128 -0.012100052 -0.0052829382 -125.43531 0 1212600 -125.43531 -125.43531 -0.020333752 -0.009853765 -0.022862102 -0.02828539 -125.43531 0 1212700 -125.43531 -125.43531 -0.00070279805 0.0012433446 6.0291433e-05 -0.0034120302 -125.43531 0 1212800 -125.43531 -125.43531 -0.00019464712 -1.4321746e-05 -0.00037117219 -0.00019844743 -125.43531 0 1212900 -125.43531 -125.43531 6.6412683e-09 1.7202988e-08 1.1821634e-08 -9.1008164e-09 -125.43531 0 1212992 -125.43531 -125.43531 8.713502e-10 1.5478111e-09 9.1851654e-10 1.4772301e-10 -125.43531 0 Loop time of 1.52003 on 1 procs for 973 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 = -125.421185324 -125.435308418 -125.435308418 Force two-norm initial, final = 1.74579 5.81163e-12 Force max component initial, final = 1.70319 3.82329e-12 Final line search alpha, max atom move = 1 3.82329e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 76.94 Neigh | 0.14057 | 0.14057 | 0.14057 | 0.0 | 9.25 Comm | 0.057002 | 0.057002 | 0.057002 | 0.0 | 3.75 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.07 Other | | 0.1516 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48719 ave 48719 max 48719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48719 Ave neighs/atom = 419.991 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212992 -125.33079 -125.33079 216.09119 -1.2307637 -4.7136512 654.21798 -125.33079 0 1213000 -125.3393 -125.3393 -29.542598 12.905116 12.138658 -113.67157 -125.3393 0 1213100 -125.34319 -125.34319 -1.279782 -0.52584873 -2.9684833 -0.34501413 -125.34319 0 1213200 -125.34332 -125.34332 -0.48405913 -0.11606895 -0.84803616 -0.48807228 -125.34332 0 1213300 -125.34332 -125.34332 0.19682713 0.28607877 -0.049639042 0.35404165 -125.34332 0 1213400 -125.34332 -125.34332 -0.0064428688 -0.002603696 -0.0077623193 -0.0089625909 -125.34332 0 1213500 -125.34332 -125.34332 0.018863836 -0.058499168 0.12061362 -0.00552294 -125.34332 0 1213600 -125.34332 -125.34332 -0.00099911185 -0.00081821433 -0.00091446619 -0.001264655 -125.34332 0 1213700 -125.34332 -125.34332 7.5053626e-08 3.6762953e-06 -2.3617692e-06 -1.0893652e-06 -125.34332 0 1213800 -125.34332 -125.34332 1.3270628e-09 3.4056856e-10 7.6803968e-10 2.8725803e-09 -125.34332 0 1213860 -125.34332 -125.34332 -1.5085855e-09 -1.15941e-09 -3.4673188e-09 1.0097236e-10 -125.34332 0 Loop time of 1.33691 on 1 procs for 868 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 = -125.330789241 -125.34332257 -125.34332257 Force two-norm initial, final = 1.65422 1.44153e-11 Force max component initial, final = 1.61581 8.56825e-12 Final line search alpha, max atom move = 1 8.56825e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 77.46 Neigh | 0.12607 | 0.12607 | 0.12607 | 0.0 | 9.43 Comm | 0.048124 | 0.048124 | 0.048124 | 0.0 | 3.60 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.07 Other | | 0.126 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 126 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 : 1213860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213860 -125.25101 -125.25101 193.3764 -14.903067 -1.291085 596.32336 -125.25101 0 1213900 -125.26067 -125.26067 -51.25047 -41.895999 -47.456592 -64.398819 -125.26067 0 1214000 -125.26134 -125.26134 1.5969379 1.0464026 1.3709443 2.3734668 -125.26134 0 1214100 -125.26137 -125.26137 -1.7858073 -0.86918281 -1.866113 -2.6221261 -125.26137 0 1214200 -125.26137 -125.26137 -0.41181456 -0.90910345 -0.54248936 0.21614913 -125.26137 0 1214300 -125.26137 -125.26137 0.047310961 0.04812902 -0.038377121 0.13218099 -125.26137 0 1214400 -125.26137 -125.26137 0.004488402 0.00029368733 0.018149359 -0.0049778404 -125.26137 0 1214500 -125.26137 -125.26137 -0.0063265585 -0.060322184 -0.093124568 0.13446708 -125.26137 0 1214600 -125.26137 -125.26137 0.027014516 0.021591521 0.075809515 -0.016357488 -125.26137 0 1214700 -125.26137 -125.26137 9.4253125e-05 -0.00040664031 0.0006330799 5.6319787e-05 -125.26137 0 1214800 -125.26137 -125.26137 0.00013017907 0.0015829739 -0.00038859089 -0.00080384581 -125.26137 0 1214900 -125.26137 -125.26137 -0.00020944909 -0.00015209311 -0.00029695325 -0.00017930092 -125.26137 0 1214996 -125.26137 -125.26137 2.9915817e-09 3.4399512e-09 4.1112049e-09 1.423589e-09 -125.26137 0 Loop time of 1.68231 on 1 procs for 1136 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.251005059 -125.261368036 -125.261368036 Force two-norm initial, final = 1.50793 1.39837e-10 Force max component initial, final = 1.4737 3.44584e-11 Final line search alpha, max atom move = 0.5 1.72292e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 77.45 Neigh | 0.14964 | 0.14964 | 0.14964 | 0.0 | 8.89 Comm | 0.06511 | 0.06511 | 0.06511 | 0.0 | 3.87 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.07 Other | | 0.1631 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214996 -125.27377 -125.27377 -27.701797 -8.0885073 8.1132209 -83.130105 -125.27377 0 1215000 -125.27387 -125.27387 -6.2518011 59.962339 17.873135 -96.590877 -125.27387 0 1215100 -125.274 -125.274 -0.22692389 -0.26082668 0.38064992 -0.8005949 -125.274 0 1215200 -125.274 -125.274 0.019468615 0.099191795 -0.044273781 0.0034878307 -125.274 0 1215300 -125.274 -125.274 6.0232931e-06 0.00027986949 -0.00042507996 0.00016328035 -125.274 0 1215400 -125.274 -125.274 1.7461688e-08 -8.3663078e-07 7.3326602e-07 1.5574982e-07 -125.274 0 1215500 -125.274 -125.274 3.2595155e-09 1.9212789e-09 -9.9821402e-09 1.7839408e-08 -125.274 0 1215587 -125.274 -125.274 -2.6488615e-09 -2.9308315e-09 -8.4720393e-09 3.4562865e-09 -125.274 0 Loop time of 0.861383 on 1 procs for 591 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 = -125.273768648 -125.274003413 -125.274003413 Force two-norm initial, final = 0.212003 2.56497e-11 Force max component initial, final = 0.205556 2.09467e-11 Final line search alpha, max atom move = 1 2.09467e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68815 | 0.68815 | 0.68815 | 0.0 | 79.89 Neigh | 0.053094 | 0.053094 | 0.053094 | 0.0 | 6.16 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 3.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.07 Other | | 0.08689 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 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 : 1215587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215587 -125.19505 -125.19505 168.88681 -20.10624 2.5616733 524.20499 -125.19505 0 1215600 -125.2015 -125.2015 -8.635725 -8.3421345 0.36531834 -17.930359 -125.2015 0 1215700 -125.20305 -125.20305 -1.4184177 -0.59468262 0.90269853 -4.563269 -125.20305 0 1215800 -125.20306 -125.20306 -0.02376038 -0.30762509 0.12799281 0.10835114 -125.20306 0 1215900 -125.20306 -125.20306 0.15016602 0.048842012 0.28681838 0.11483767 -125.20306 0 1216000 -125.20306 -125.20306 -0.2164908 -0.19588139 -0.37119393 -0.082397085 -125.20306 0 1216100 -125.20306 -125.20306 -0.36298624 -0.44703107 -0.55114871 -0.090778949 -125.20306 0 1216200 -125.20306 -125.20306 -0.011446012 -0.086545425 -0.040767195 0.092974582 -125.20306 0 1216300 -125.20306 -125.20306 -4.9290181e-05 -2.137954e-05 -4.4151455e-05 -8.2339548e-05 -125.20306 0 1216400 -125.20306 -125.20306 4.0789533e-08 -3.5070819e-08 -1.2842259e-07 2.8586201e-07 -125.20306 0 1216500 -125.20306 -125.20306 1.5940567e-09 -1.5781229e-09 1.6093294e-09 4.7509634e-09 -125.20306 0 1216600 -125.20306 -125.20306 2.5395703e-09 3.2191566e-09 2.626145e-09 1.7734093e-09 -125.20306 0 1216616 -125.20306 -125.20306 2.5741314e-11 -1.9801155e-10 -2.9154286e-11 3.0438978e-10 -125.20306 0 Loop time of 1.45037 on 1 procs for 1029 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 = -125.195052915 -125.203057979 -125.203057979 Force two-norm initial, final = 1.32587 1.33653e-12 Force max component initial, final = 1.29608 7.52589e-13 Final line search alpha, max atom move = 1 7.52589e-13 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 80.46 Neigh | 0.083124 | 0.083124 | 0.083124 | 0.0 | 5.73 Comm | 0.054698 | 0.054698 | 0.054698 | 0.0 | 3.77 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.07 Other | | 0.1443 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216616 -125.13707 -125.13707 141.12905 -26.542436 2.8902694 447.03932 -125.13707 0 1216700 -125.14288 -125.14288 3.7514871 6.0942931 7.1443863 -1.9842182 -125.14288 0 1216800 -125.14296 -125.14296 -0.10468261 0.16924711 -0.72375519 0.24046025 -125.14296 0 1216900 -125.14296 -125.14296 0.12641827 0.25353853 0.058523168 0.067193113 -125.14296 0 1217000 -125.14296 -125.14296 0.23281966 0.24237482 0.20305119 0.25303297 -125.14296 0 1217100 -125.14296 -125.14296 0.23951585 0.40427516 -0.16165367 0.47592605 -125.14296 0 1217200 -125.14296 -125.14296 0.032933215 0.076380248 -0.011580021 0.033999419 -125.14296 0 1217300 -125.14296 -125.14296 0.036331637 -0.00090587553 0.088312751 0.021588034 -125.14296 0 1217400 -125.14296 -125.14296 -0.022019966 0.006558282 -0.023117776 -0.049500405 -125.14296 0 1217500 -125.14296 -125.14296 -0.01416081 0.0057457887 -0.011662867 -0.036565351 -125.14296 0 1217600 -125.14296 -125.14296 -0.0053252058 -0.018307725 -0.010490722 0.01282283 -125.14296 0 1217700 -125.14296 -125.14296 0.011078887 0.010626374 0.0098020331 0.012808255 -125.14296 0 1217739 -125.14296 -125.14296 -9.352066e-05 -8.8430255e-05 -8.4802685e-05 -0.00010732904 -125.14296 0 Loop time of 1.77599 on 1 procs for 1123 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 = -125.137066726 -125.142959324 -125.142959324 Force two-norm initial, final = 1.13196 5.66441e-07 Force max component initial, final = 1.10585 2.65501e-07 Final line search alpha, max atom move = 1 2.65501e-07 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 80.20 Neigh | 0.086036 | 0.086036 | 0.086036 | 0.0 | 4.84 Comm | 0.06173 | 0.06173 | 0.06173 | 0.0 | 3.48 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.07 Other | | 0.2023 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 1217739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217739 -125.08931 -125.08931 116.36098 -27.066684 4.8256099 371.32401 -125.08931 0 1217800 -125.09332 -125.09332 -4.8849146 -2.0604738 -6.208901 -6.3853691 -125.09332 0 1217900 -125.09341 -125.09341 0.15026368 -0.19464476 0.15596176 0.48947404 -125.09341 0 1218000 -125.09341 -125.09341 0.081690358 0.27589597 0.10599456 -0.13681946 -125.09341 0 1218100 -125.09342 -125.09342 0.0021257583 0.008005846 0.018536946 -0.020165517 -125.09342 0 1218196 -125.09342 -125.09342 0.01504525 0.019245414 0.020681462 0.0052088755 -125.09342 0 Loop time of 1.11084 on 1 procs for 457 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 = -125.089307884 -125.093415106 -125.093415106 Force two-norm initial, final = 0.94109 8.69778e-05 Force max component initial, final = 0.918958 5.11998e-05 Final line search alpha, max atom move = 1 5.11998e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77835 | 0.77835 | 0.77835 | 0.0 | 70.07 Neigh | 0.23541 | 0.23541 | 0.23541 | 0.0 | 21.19 Comm | 0.030598 | 0.030598 | 0.030598 | 0.0 | 2.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.04 Other | | 0.06591 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218196 -125.05128 -125.05128 92.643127 -23.114098 3.8625288 297.18095 -125.05128 0 1218200 -125.05168 -125.05168 -156.62132 -254.02182 -266.93236 51.090217 -125.05168 0 1218300 -125.05392 -125.05392 -4.7663432 -2.2690879 -4.838948 -7.1909938 -125.05392 0 1218400 -125.05394 -125.05394 0.57981524 0.15748303 0.76319201 0.8187707 -125.05394 0 1218500 -125.05394 -125.05394 -0.14381345 -0.22068663 -0.78501571 0.574262 -125.05394 0 1218600 -125.05394 -125.05394 0.0012885216 0.0041009846 0.0086114566 -0.0088468764 -125.05394 0 1218700 -125.05394 -125.05394 0.00041892077 0.0035480075 0.0030716956 -0.0053629408 -125.05394 0 1218800 -125.05394 -125.05394 -0.000165959 -0.00017334101 -0.00012608458 -0.00019845141 -125.05394 0 1218900 -125.05394 -125.05394 5.0681145e-08 4.5366562e-06 -5.5468662e-06 1.1622534e-06 -125.05394 0 1219000 -125.05394 -125.05394 -1.4538648e-09 1.7512445e-08 -9.9526024e-09 -1.1921438e-08 -125.05394 0 1219070 -125.05394 -125.05394 1.1124368e-09 -7.9290637e-11 2.0479708e-09 1.3686301e-09 -125.05394 0 Loop time of 1.85301 on 1 procs for 874 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 = -125.051280313 -125.053942193 -125.053942193 Force two-norm initial, final = 0.753408 6.64117e-12 Force max component initial, final = 0.735743 5.07164e-12 Final line search alpha, max atom move = 1 5.07164e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 80.24 Neigh | 0.14747 | 0.14747 | 0.14747 | 0.0 | 7.96 Comm | 0.075651 | 0.075651 | 0.075651 | 0.0 | 4.08 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.05 Other | | 0.1418 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1219070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219070 -125.02257 -125.02257 66.730034 -23.018024 1.5867189 221.62141 -125.02257 0 1219100 -125.02394 -125.02394 -2.3002722 -8.7696511 -8.5191818 10.388016 -125.02394 0 1219200 -125.02409 -125.02409 0.53123705 -0.37627676 -0.2023923 2.1723802 -125.02409 0 1219300 -125.02409 -125.02409 -0.016305498 0.4712267 0.4422173 -0.96236049 -125.02409 0 1219400 -125.0241 -125.0241 -0.11274265 -0.067494947 -0.28258259 0.011849581 -125.0241 0 1219500 -125.0241 -125.0241 0.1386105 0.092940091 0.20180216 0.12108925 -125.0241 0 1219600 -125.0241 -125.0241 -0.019823822 -0.013527212 -0.21043309 0.16448884 -125.0241 0 1219700 -125.0241 -125.0241 -0.0025422448 -0.0023071659 -0.0044384551 -0.00088111337 -125.0241 0 1219800 -125.0241 -125.0241 1.6005981e-06 -3.0200481e-06 9.9298076e-06 -2.1079654e-06 -125.0241 0 1219893 -125.0241 -125.0241 -2.7146366e-09 -5.0755031e-09 -4.851255e-09 1.7828482e-09 -125.0241 0 Loop time of 1.63257 on 1 procs for 823 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 = -125.022567644 -125.024095399 -125.024095399 Force two-norm initial, final = 0.563347 5.20527e-11 Force max component initial, final = 0.548847 1.25727e-11 Final line search alpha, max atom move = 1 1.25727e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 76.32 Neigh | 0.17854 | 0.17854 | 0.17854 | 0.0 | 10.94 Comm | 0.045868 | 0.045868 | 0.045868 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.05 Other | | 0.1611 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 89 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 : 1219893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219893 -125.00273 -125.00273 46.539154 -14.723496 0.18070932 154.16025 -125.00273 0 1219900 -125.00321 -125.00321 -0.90680974 -5.3373038 -2.3924873 5.009362 -125.00321 0 1220000 -125.00347 -125.00347 -0.85255994 -1.2561751 -0.70205992 -0.59944479 -125.00347 0 1220100 -125.00347 -125.00347 -0.066507631 -0.1029933 -0.012995156 -0.083534438 -125.00347 0 1220200 -125.00347 -125.00347 -0.071344465 0.077327313 0.083858421 -0.37521913 -125.00347 0 1220300 -125.00347 -125.00347 -0.018899714 -0.018052038 -0.034756105 -0.0038909976 -125.00347 0 1220400 -125.00347 -125.00347 1.3011851e-05 3.2947559e-05 8.7561255e-05 -8.1473262e-05 -125.00347 0 1220500 -125.00347 -125.00347 1.3970326e-05 2.3391591e-05 -0.00016408355 0.00018260294 -125.00347 0 1220600 -125.00347 -125.00347 -1.601974e-07 2.4174997e-06 -2.7048928e-06 -1.9319916e-07 -125.00347 0 1220700 -125.00347 -125.00347 9.7221799e-08 3.836775e-08 1.596405e-07 9.3657144e-08 -125.00347 0 1220789 -125.00347 -125.00347 2.4772885e-09 7.7599344e-09 1.1360926e-09 -1.4641616e-09 -125.00347 0 Loop time of 1.46023 on 1 procs for 896 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 = -125.002731736 -125.003471495 -125.003471495 Force two-norm initial, final = 0.39142 1.99713e-11 Force max component initial, final = 0.381867 1.92254e-11 Final line search alpha, max atom move = 1 1.92254e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 79.75 Neigh | 0.079192 | 0.079192 | 0.079192 | 0.0 | 5.42 Comm | 0.050198 | 0.050198 | 0.050198 | 0.0 | 3.44 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.07 Other | | 0.1651 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1220789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220789 -124.99147 -124.99147 26.12974 -8.4167403 1.0606519 85.745309 -124.99147 0 1220800 -124.99166 -124.99166 6.0904879 16.297241 -9.7143851 11.688607 -124.99166 0 1220900 -124.9917 -124.9917 -0.31572 -1.0043752 0.4466978 -0.38948263 -124.9917 0 1221000 -124.99171 -124.99171 0.0050146223 -0.022387252 -0.031730939 0.069162058 -124.99171 0 1221100 -124.99171 -124.99171 -0.0033419694 -0.020298775 -0.0014413215 0.011714188 -124.99171 0 1221169 -124.99171 -124.99171 -0.00032288066 -0.0004141527 -0.00034569471 -0.00020879456 -124.99171 0 Loop time of 0.558879 on 1 procs for 380 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 = -124.991468292 -124.991706436 -124.991706436 Force two-norm initial, final = 0.217919 1.51327e-06 Force max component initial, final = 0.212433 1.02616e-06 Final line search alpha, max atom move = 1 1.02616e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43113 | 0.43113 | 0.43113 | 0.0 | 77.14 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 9.23 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 3.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.07 Other | | 0.05399 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1221169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221169 -124.98868 -124.98868 8.9135631 1.9201056 1.7815332 23.039051 -124.98868 0 1221200 -124.9887 -124.9887 -0.91607138 -1.188346 0.7316893 -2.2915574 -124.9887 0 1221300 -124.9887 -124.9887 -0.0073173057 -0.022087716 -0.020305481 0.020441281 -124.9887 0 1221400 -124.9887 -124.9887 0.014644065 0.021426395 0.010998265 0.011507535 -124.9887 0 1221500 -124.9887 -124.9887 0.0077386233 0.037512634 0.016375859 -0.030672624 -124.9887 0 1221600 -124.9887 -124.9887 -0.00015335937 3.7692809e-05 -0.00028373353 -0.00021403738 -124.9887 0 1221700 -124.9887 -124.9887 -1.4374733e-06 1.7634293e-05 -0.00011120329 8.9256577e-05 -124.9887 0 1221800 -124.9887 -124.9887 -3.1864805e-07 -1.8293466e-06 1.1368616e-06 -2.6345912e-07 -124.9887 0 1221894 -124.9887 -124.9887 -5.0615499e-09 1.4011915e-08 8.8251845e-09 -3.8021749e-08 -124.9887 0 Loop time of 1.10789 on 1 procs for 725 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 = -124.988683647 -124.988700524 -124.988700524 Force two-norm initial, final = 0.0585787 1.85549e-10 Force max component initial, final = 0.0570842 9.42077e-11 Final line search alpha, max atom move = 1 9.42077e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92671 | 0.92671 | 0.92671 | 0.0 | 83.65 Neigh | 0.016386 | 0.016386 | 0.016386 | 0.0 | 1.48 Comm | 0.03838 | 0.03838 | 0.03838 | 0.0 | 3.46 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.1254 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1221894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221894 -124.99434 -124.99434 -12.234513 3.8807219 -1.2937261 -39.290535 -124.99434 0 1221900 -124.99438 -124.99438 1.1084306 3.1791853 0.73546501 -0.58935847 -124.99438 0 1222000 -124.9944 -124.9944 -0.61909636 1.7160154 -0.99990815 -2.5733963 -124.9944 0 1222100 -124.9944 -124.9944 0.60897696 0.76309962 0.83035736 0.2334739 -124.9944 0 1222200 -124.9944 -124.9944 -0.14107987 -0.50657416 0.25674298 -0.17340843 -124.9944 0 1222300 -124.9944 -124.9944 0.0077888419 0.0065110694 0.0065922337 0.010263223 -124.9944 0 1222400 -124.9944 -124.9944 -7.485101e-05 0.0012038704 -0.00030131635 -0.0011271071 -124.9944 0 1222500 -124.9944 -124.9944 -2.7933433e-05 4.0560255e-05 0.00069637595 -0.00082073651 -124.9944 0 1222600 -124.9944 -124.9944 7.2955883e-06 7.5398381e-06 7.1667051e-06 7.1802217e-06 -124.9944 0 1222700 -124.9944 -124.9944 -2.203137e-08 -5.1386123e-08 1.734646e-08 -3.2054447e-08 -124.9944 0 1222773 -124.9944 -124.9944 -2.0899427e-09 -4.6437038e-09 -7.1501648e-10 -9.1110792e-10 -124.9944 0 Loop time of 1.21887 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.994344189 -124.994397556 -124.994397556 Force two-norm initial, final = 0.0999898 1.60003e-11 Force max component initial, final = 0.0973537 1.15056e-11 Final line search alpha, max atom move = 1 1.15056e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 83.41 Neigh | 0.028158 | 0.028158 | 0.028158 | 0.0 | 2.31 Comm | 0.044845 | 0.044845 | 0.044845 | 0.0 | 3.68 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1281 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1222773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222773 -125.00844 -125.00844 -31.684825 9.1362991 -1.51221 -102.67856 -125.00844 0 1222800 -125.00875 -125.00875 12.673544 2.8298469 30.245466 4.9453206 -125.00875 0 1222900 -125.00879 -125.00879 -0.18125447 0.51246929 -0.74063281 -0.31559988 -125.00879 0 1223000 -125.00879 -125.00879 -0.095643141 -0.22037303 0.39643543 -0.46299182 -125.00879 0 1223100 -125.00879 -125.00879 -0.031366378 -0.19792184 -0.15509533 0.25891803 -125.00879 0 1223200 -125.00879 -125.00879 -0.011097565 -0.063363435 0.10843633 -0.078365585 -125.00879 0 1223300 -125.00879 -125.00879 -0.0018625278 -0.0110294 0.0032450995 0.0021967167 -125.00879 0 1223400 -125.00879 -125.00879 -0.0006136771 -0.00076883954 -0.00027763727 -0.0007945545 -125.00879 0 1223500 -125.00879 -125.00879 -2.6993684e-07 -1.6848875e-05 2.3773692e-05 -7.7346273e-06 -125.00879 0 1223600 -125.00879 -125.00879 7.4304898e-10 1.4055542e-10 3.3856249e-09 -1.2970334e-09 -125.00879 0 1223695 -125.00879 -125.00879 7.1869571e-10 5.2810502e-10 1.2654441e-09 3.6253797e-10 -125.00879 0 Loop time of 1.29427 on 1 procs for 922 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 = -125.008443281 -125.0087943 -125.0087943 Force two-norm initial, final = 0.260556 3.67008e-12 Force max component initial, final = 0.254405 3.13504e-12 Final line search alpha, max atom move = 1 3.13504e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 82.53 Neigh | 0.042527 | 0.042527 | 0.042527 | 0.0 | 3.29 Comm | 0.047882 | 0.047882 | 0.047882 | 0.0 | 3.70 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.1345 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1223695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223695 -125.03122 -125.03122 -50.535387 12.884124 -1.2863581 -163.20393 -125.03122 0 1223700 -125.03179 -125.03179 -73.871904 -42.187984 -45.194986 -134.23274 -125.03179 0 1223800 -125.03211 -125.03211 4.4128999 1.6600481 -8.7169928 20.295644 -125.03211 0 1223900 -125.03212 -125.03212 0.027528516 0.008172937 0.011792856 0.062619754 -125.03212 0 1224000 -125.03212 -125.03212 0.038008712 0.054558792 0.11043853 -0.050971186 -125.03212 0 1224100 -125.03212 -125.03212 0.0011530128 -0.00054557336 0.00035850156 0.0036461102 -125.03212 0 1224200 -125.03212 -125.03212 4.8575638e-05 4.6900307e-05 5.3772506e-05 4.5054099e-05 -125.03212 0 1224300 -125.03212 -125.03212 2.3892392e-07 -3.4187712e-07 8.1400935e-07 2.4463954e-07 -125.03212 0 1224348 -125.03212 -125.03212 -8.8129451e-09 1.8873564e-08 -1.2658008e-08 -3.2654391e-08 -125.03212 0 Loop time of 0.941008 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.031216205 -125.032121081 -125.032121081 Force two-norm initial, final = 0.413784 1.01746e-10 Force max component initial, final = 0.40432 8.08974e-11 Final line search alpha, max atom move = 1 8.08974e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74791 | 0.74791 | 0.74791 | 0.0 | 79.48 Neigh | 0.062353 | 0.062353 | 0.062353 | 0.0 | 6.63 Comm | 0.036265 | 0.036265 | 0.036265 | 0.0 | 3.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.0936 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1224348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224348 -125.06303 -125.06303 -69.358104 18.163575 -3.4337972 -222.80409 -125.06303 0 1224400 -125.06465 -125.06465 1.0150925 -9.4984288 5.896182 6.6475243 -125.06465 0 1224500 -125.06474 -125.06474 5.9666783 6.5279761 5.4361075 5.9359514 -125.06474 0 1224600 -125.06475 -125.06475 -0.21190765 -0.11796472 -1.0220224 0.50426422 -125.06475 0 1224700 -125.06475 -125.06475 -0.0055071907 -0.0032533887 -0.014084571 0.00081638704 -125.06475 0 1224800 -125.06475 -125.06475 -0.00098628366 0.0012255086 -0.0039077268 -0.00027663274 -125.06475 0 1224878 -125.06475 -125.06475 -0.00017610041 -0.00016188936 9.730652e-06 -0.00037614251 -125.06475 0 Loop time of 0.828966 on 1 procs for 530 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 = -125.063026323 -125.064748013 -125.064748013 Force two-norm initial, final = 0.565047 1.0195e-06 Force max component initial, final = 0.55187 9.31673e-07 Final line search alpha, max atom move = 1 9.31673e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60053 | 0.60053 | 0.60053 | 0.0 | 72.44 Neigh | 0.11896 | 0.11896 | 0.11896 | 0.0 | 14.35 Comm | 0.033865 | 0.033865 | 0.033865 | 0.0 | 4.09 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.07 Other | | 0.07494 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 130 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 : 1224878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224878 -125.10432 -125.10432 -87.000368 21.736715 -3.0699678 -279.66785 -125.10432 0 1224900 -125.10669 -125.10669 32.726917 12.321751 40.737777 45.121223 -125.10669 0 1225000 -125.10709 -125.10709 -5.3279894 -18.334595 4.2146642 -1.8640379 -125.10709 0 1225100 -125.10711 -125.10711 0.23814238 0.25377236 0.36519352 0.095461271 -125.10711 0 1225200 -125.10711 -125.10711 0.034385843 -0.0070141521 0.15407838 -0.043906702 -125.10711 0 1225300 -125.10711 -125.10711 0.00045246541 0.000520666 -0.0002231816 0.0010599118 -125.10711 0 1225400 -125.10711 -125.10711 0.00276852 0.0043813289 0.00061150829 0.0033127229 -125.10711 0 1225500 -125.10711 -125.10711 5.3799389e-07 -2.8929611e-06 6.3051154e-06 -1.7981726e-06 -125.10711 0 1225540 -125.10711 -125.10711 -2.0228254e-09 8.6484188e-07 2.7257178e-07 -1.1434821e-06 -125.10711 0 Loop time of 1.04045 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.10432057 -125.107114223 -125.107114223 Force two-norm initial, final = 0.709168 6.79109e-09 Force max component initial, final = 0.692539 2.83159e-09 Final line search alpha, max atom move = 1 2.83159e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74728 | 0.74728 | 0.74728 | 0.0 | 71.82 Neigh | 0.15778 | 0.15778 | 0.15778 | 0.0 | 15.16 Comm | 0.042044 | 0.042044 | 0.042044 | 0.0 | 4.04 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.07 Other | | 0.09252 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 157 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225540 -125.15555 -125.15555 -107.51855 20.944368 -4.5755168 -338.92451 -125.15555 0 1225600 -125.15956 -125.15956 -9.2612139 28.384552 -15.726737 -40.441456 -125.15956 0 1225700 -125.15971 -125.15971 -0.11290218 0.32836668 -0.92724646 0.26017322 -125.15971 0 1225800 -125.15971 -125.15971 -0.26635188 -0.36721112 -0.19530354 -0.23654097 -125.15971 0 1225900 -125.15971 -125.15971 -0.034162949 -0.31446677 0.20493171 0.0070462122 -125.15971 0 1226000 -125.15971 -125.15971 0.00037699688 0.0013898982 -0.00045936358 0.00020045601 -125.15971 0 1226100 -125.15971 -125.15971 6.1219434e-06 -1.9398192e-06 4.7884674e-06 1.5517182e-05 -125.15971 0 1226138 -125.15971 -125.15971 1.6168849e-05 -3.4617086e-06 5.5541929e-05 -3.5736739e-06 -125.15971 0 Loop time of 1.43567 on 1 procs for 598 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 = -125.155546236 -125.159707142 -125.159707142 Force two-norm initial, final = 0.85834 1.75373e-07 Force max component initial, final = 0.839003 1.37445e-07 Final line search alpha, max atom move = 1 1.37445e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 71.74 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 14.57 Comm | 0.084237 | 0.084237 | 0.084237 | 0.0 | 5.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1114 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 101 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 : 1226138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226138 -125.21716 -125.21716 -125.83785 20.434347 -3.8235097 -394.12438 -125.21716 0 1226200 -125.22276 -125.22276 -3.4732037 -2.0206173 -0.64534363 -7.7536503 -125.22276 0 1226300 -125.22291 -125.22291 1.687 0.1939869 2.4523094 2.4147038 -125.22291 0 1226400 -125.22292 -125.22292 -0.42427638 -0.69113071 -0.21426855 -0.36742987 -125.22292 0 1226500 -125.22292 -125.22292 -0.012472916 0.070477298 -0.1005582 -0.0073378428 -125.22292 0 1226600 -125.22292 -125.22292 -0.047427059 -0.031207613 -0.082356944 -0.028716621 -125.22292 0 1226700 -125.22292 -125.22292 0.0080715469 0.0093455887 -0.0027993375 0.01766839 -125.22292 0 1226800 -125.22292 -125.22292 -0.00037808884 -9.1622074e-05 -0.0005408711 -0.00050177334 -125.22292 0 1226900 -125.22292 -125.22292 4.716342e-06 7.0245639e-06 3.8137753e-06 3.3106868e-06 -125.22292 0 1227000 -125.22292 -125.22292 -1.4454343e-10 -6.4318804e-10 -4.0326775e-10 6.1282548e-10 -125.22292 0 1227004 -125.22292 -125.22292 4.7225809e-10 1.7260937e-10 3.0268079e-10 9.4148409e-10 -125.22292 0 Loop time of 1.48117 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 = -125.217159286 -125.222924416 -125.222924416 Force two-norm initial, final = 0.997564 3.37806e-12 Force max component initial, final = 0.975264 2.32972e-12 Final line search alpha, max atom move = 1 2.32972e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 73.86 Neigh | 0.18191 | 0.18191 | 0.18191 | 0.0 | 12.28 Comm | 0.058744 | 0.058744 | 0.058744 | 0.0 | 3.97 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.07 Other | | 0.1453 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227004 -125.28941 -125.28941 -144.79172 15.401089 -3.641947 -446.1343 -125.28941 0 1227100 -125.29687 -125.29687 -7.527165 6.4631011 -4.1606298 -24.883966 -125.29687 0 1227200 -125.29696 -125.29696 -0.091466942 -0.33707569 -0.67324498 0.73591984 -125.29696 0 1227300 -125.29696 -125.29696 0.031421126 0.032693723 -0.047107863 0.10867752 -125.29696 0 1227400 -125.29697 -125.29697 -0.01302708 0.083391282 -0.094310046 -0.028162477 -125.29697 0 1227500 -125.29697 -125.29697 0.0043309745 0.0075999673 0.0024066089 0.0029863473 -125.29697 0 1227600 -125.29697 -125.29697 -0.0043507044 -0.00082977528 -0.0083548189 -0.003867519 -125.29697 0 1227700 -125.29697 -125.29697 8.9278233e-05 -0.00020673113 0.00012504556 0.00034952028 -125.29697 0 1227800 -125.29697 -125.29697 -4.0373412e-08 -2.745161e-08 -6.084363e-08 -3.2824996e-08 -125.29697 0 1227844 -125.29697 -125.29697 4.0112032e-09 5.9662256e-09 2.3840219e-09 3.683362e-09 -125.29697 0 Loop time of 1.5547 on 1 procs for 840 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 = -125.289408975 -125.296965046 -125.296965046 Force two-norm initial, final = 1.12837 2.15303e-11 Force max component initial, final = 1.10345 1.47479e-11 Final line search alpha, max atom move = 1 1.47479e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1867 | 1.1867 | 1.1867 | 0.0 | 76.33 Neigh | 0.15941 | 0.15941 | 0.15941 | 0.0 | 10.25 Comm | 0.05494 | 0.05494 | 0.05494 | 0.0 | 3.53 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1524 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227844 -125.37216 -125.37216 -159.40566 10.93409 0.53530253 -489.68637 -125.37216 0 1227900 -125.38092 -125.38092 21.056973 -6.4774039 47.446029 22.202292 -125.38092 0 1228000 -125.38146 -125.38146 -2.7697298 16.817146 -18.059685 -7.0666499 -125.38146 0 1228100 -125.38148 -125.38148 0.078051836 0.18672677 0.099011744 -0.051583006 -125.38148 0 1228200 -125.38148 -125.38148 0.88347208 0.65912287 0.88460014 1.1066932 -125.38148 0 1228300 -125.38148 -125.38148 -0.0071150779 -0.0026847454 -0.0081438448 -0.010516644 -125.38148 0 1228400 -125.38148 -125.38148 -0.0028451942 -0.0039002986 -0.0043649757 -0.00027030845 -125.38148 0 1228500 -125.38148 -125.38148 -1.0027416e-06 5.0131089e-05 -8.2509849e-07 -5.2314216e-05 -125.38148 0 1228600 -125.38148 -125.38148 2.3672148e-06 2.5647476e-06 2.2553631e-06 2.2815339e-06 -125.38148 0 1228682 -125.38148 -125.38148 -3.5254734e-08 -2.2454999e-08 -6.2458353e-08 -2.0850849e-08 -125.38148 0 Loop time of 1.42114 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.372158671 -125.381483834 -125.381483834 Force two-norm initial, final = 1.23821 1.72374e-10 Force max component initial, final = 1.21054 1.54324e-10 Final line search alpha, max atom move = 1 1.54324e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 74.52 Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 11.47 Comm | 0.056496 | 0.056496 | 0.056496 | 0.0 | 3.98 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.07 Other | | 0.1414 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228682 -125.46388 -125.46388 -174.93654 -2.6819762 1.6145126 -523.74214 -125.46388 0 1228700 -125.47311 -125.47311 -1.9203026 -8.9837701 14.164227 -10.941364 -125.47311 0 1228800 -125.47468 -125.47468 -4.9690292 1.7311081 -7.6250184 -9.0131774 -125.47468 0 1228900 -125.47477 -125.47477 -6.1167451 -0.66628006 -8.2155584 -9.4683969 -125.47477 0 1229000 -125.47478 -125.47478 -0.046684641 -0.37882969 0.095689722 0.14308604 -125.47478 0 1229100 -125.47478 -125.47478 0.1396423 0.069175643 0.14858124 0.20117003 -125.47478 0 1229200 -125.47478 -125.47478 0.0023337713 0.0041420189 -0.013293952 0.016153247 -125.47478 0 1229300 -125.47478 -125.47478 0.012629887 0.051257609 -0.0079718772 -0.0053960708 -125.47478 0 1229400 -125.47478 -125.47478 -0.0010757564 -0.0011829625 -0.0014225817 -0.0006217249 -125.47478 0 1229500 -125.47478 -125.47478 -5.4124612e-08 -1.4240171e-07 -2.5967559e-07 2.3970347e-07 -125.47478 0 1229600 -125.47478 -125.47478 7.3994603e-09 2.0503801e-08 -2.090836e-09 3.7854161e-09 -125.47478 0 1229644 -125.47478 -125.47478 1.4995018e-09 -1.8895932e-09 6.0323198e-09 3.5577869e-10 -125.47478 0 Loop time of 1.62299 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.463877199 -125.474776021 -125.474776021 Force two-norm initial, final = 1.32394 1.62209e-11 Force max component initial, final = 1.294 1.48959e-11 Final line search alpha, max atom move = 1 1.48959e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 76.04 Neigh | 0.16005 | 0.16005 | 0.16005 | 0.0 | 9.86 Comm | 0.063101 | 0.063101 | 0.063101 | 0.0 | 3.89 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.07 Other | | 0.1643 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229644 -125.5615 -125.5615 -180.4157 -18.950737 10.567097 -532.86346 -125.5615 0 1229700 -125.57255 -125.57255 -3.9804766 6.2453 -17.328229 -0.85850022 -125.57255 0 1229800 -125.57298 -125.57298 -1.1050032 -2.0652006 0.47308787 -1.7228969 -125.57298 0 1229900 -125.57303 -125.57303 -0.18309195 -0.22382655 -0.032757455 -0.29269185 -125.57303 0 1230000 -125.57303 -125.57303 0.015050723 0.11019375 0.045945204 -0.11098678 -125.57303 0 1230100 -125.57303 -125.57303 -0.0071364676 0.0089535168 -0.0122172 -0.01814572 -125.57303 0 1230200 -125.57303 -125.57303 0.0026929302 0.0076929904 0.002793712 -0.0024079119 -125.57303 0 1230300 -125.57303 -125.57303 -0.0011094744 -0.0006036051 -0.0018672386 -0.00085757957 -125.57303 0 1230329 -125.57303 -125.57303 0.00036327535 0.00095910777 0.0015586777 -0.0014279594 -125.57303 0 Loop time of 1.44349 on 1 procs for 685 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 = -125.561496103 -125.573028593 -125.573028593 Force two-norm initial, final = 1.34842 5.8749e-06 Force max component initial, final = 1.31575 3.84657e-06 Final line search alpha, max atom move = 1 3.84657e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 73.04 Neigh | 0.18972 | 0.18972 | 0.18972 | 0.0 | 13.14 Comm | 0.065624 | 0.065624 | 0.065624 | 0.0 | 4.55 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.1328 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230329 -125.65867 -125.65867 -175.99864 -40.539084 22.55542 -510.01226 -125.65867 0 1230400 -125.66915 -125.66915 5.4030895 20.337976 -33.473338 29.344631 -125.66915 0 1230500 -125.66941 -125.66941 -0.53738447 -8.9060734 -1.0301599 8.3240799 -125.66941 0 1230600 -125.66943 -125.66943 0.54850333 0.75099051 0.59857375 0.29594574 -125.66943 0 1230700 -125.66943 -125.66943 0.013227602 -0.32073741 -0.02767748 0.3880977 -125.66943 0 1230800 -125.66943 -125.66943 -0.11059503 -0.22165172 -0.18665333 0.076519979 -125.66943 0 1230900 -125.66943 -125.66943 -0.21049717 -0.56205173 -0.0051335147 -0.06430626 -125.66943 0 1231000 -125.66943 -125.66943 -0.062198286 0.052846171 -0.063562213 -0.17587882 -125.66943 0 1231100 -125.66943 -125.66943 -0.019873559 -0.0064504705 -0.059681582 0.0065113744 -125.66943 0 1231200 -125.66943 -125.66943 -0.015103331 -0.0042241028 -0.038501314 -0.0025845767 -125.66943 0 1231300 -125.66943 -125.66943 -8.1395245e-05 0.0015717686 -0.0030854021 0.0012694477 -125.66943 0 1231400 -125.66943 -125.66943 -3.6173338e-06 -4.9795546e-05 -2.9363672e-05 6.8307216e-05 -125.66943 0 1231500 -125.66943 -125.66943 -5.2675582e-08 -6.4614455e-08 -8.1390333e-08 -1.2021956e-08 -125.66943 0 1231547 -125.66943 -125.66943 4.7516933e-09 -7.9325422e-10 9.5970332e-10 1.4088631e-08 -125.66943 0 Loop time of 2.10668 on 1 procs for 1218 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 = -125.658674941 -125.669432622 -125.669432622 Force two-norm initial, final = 1.29492 5.01193e-11 Force max component initial, final = 1.25857 3.47703e-11 Final line search alpha, max atom move = 1 3.47703e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5723 | 1.5723 | 1.5723 | 0.0 | 74.63 Neigh | 0.25406 | 0.25406 | 0.25406 | 0.0 | 12.06 Comm | 0.071192 | 0.071192 | 0.071192 | 0.0 | 3.38 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.06 Other | | 0.2075 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231547 -125.7457 -125.7457 -155.92775 -66.779481 41.729591 -442.73336 -125.7457 0 1231600 -125.7533 -125.7533 -3.9955004 -3.3448147 -3.3784305 -5.2632559 -125.7533 0 1231700 -125.75374 -125.75374 4.3270381 5.7512948 9.0610043 -1.8311847 -125.75374 0 1231800 -125.75375 -125.75375 0.36153563 0.11343799 0.20683418 0.76433471 -125.75375 0 1231900 -125.75375 -125.75375 1.8387154 2.8203135 1.8958458 0.79998689 -125.75375 0 1232000 -125.75375 -125.75375 -0.089454913 -0.035194258 -0.16064754 -0.072522938 -125.75375 0 1232100 -125.75375 -125.75375 -7.2793667e-05 -8.0920914e-05 0.00026858687 -0.00040604695 -125.75375 0 1232200 -125.75375 -125.75375 3.044893e-05 0.00093952762 -0.00052988288 -0.00031829795 -125.75375 0 1232300 -125.75375 -125.75375 -1.3163347e-07 3.6117222e-06 -3.8962982e-06 -1.1032448e-07 -125.75375 0 1232400 -125.75375 -125.75375 -2.8450389e-09 -2.8295381e-09 1.1770057e-09 -6.8825843e-09 -125.75375 0 1232432 -125.75375 -125.75375 -5.7514573e-09 -4.3349318e-09 -6.0418435e-09 -6.8775965e-09 -125.75375 0 Loop time of 1.45647 on 1 procs for 885 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 = -125.745696151 -125.753752763 -125.753752763 Force two-norm initial, final = 1.13641 2.58631e-11 Force max component initial, final = 1.09194 1.69644e-11 Final line search alpha, max atom move = 1 1.69644e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 73.13 Neigh | 0.20954 | 0.20954 | 0.20954 | 0.0 | 14.39 Comm | 0.052113 | 0.052113 | 0.052113 | 0.0 | 3.58 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.06 Other | | 0.1285 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 152 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 : 1232432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232432 -125.80993 -125.80993 -111.5982 -89.424203 67.895137 -313.26552 -125.80993 0 1232500 -125.81384 -125.81384 0.79988743 0.73935946 4.364809 -2.7045061 -125.81384 0 1232600 -125.81399 -125.81399 -3.4755829 -0.80828025 -6.3002064 -3.318262 -125.81399 0 1232700 -125.814 -125.814 1.8250191 0.4816923 2.5166766 2.4766883 -125.814 0 1232800 -125.814 -125.814 0.02398031 -0.028010224 -0.038750771 0.13870193 -125.814 0 1232900 -125.814 -125.814 0.065052124 0.058372819 0.036688873 0.10009468 -125.814 0 1233000 -125.814 -125.814 0.011625658 0.035671201 -0.011393372 0.010599144 -125.814 0 1233100 -125.814 -125.814 0.0052769469 -0.0070852538 0.00025862899 0.022657465 -125.814 0 1233200 -125.814 -125.814 -0.010611837 -0.016573023 -0.032686272 0.017423782 -125.814 0 1233300 -125.814 -125.814 -4.2894277e-05 -5.059814e-05 -2.9850665e-05 -4.8234025e-05 -125.814 0 1233400 -125.814 -125.814 1.706063e-06 1.110194e-06 1.2012247e-06 2.8067704e-06 -125.814 0 1233500 -125.814 -125.814 1.1275724e-07 8.9372781e-07 2.0022515e-07 -7.5568123e-07 -125.814 0 1233600 -125.814 -125.814 -8.3117146e-09 -4.2328247e-09 -1.3381327e-08 -7.3209922e-09 -125.814 0 1233700 -125.814 -125.814 -2.472241e-09 -3.6309401e-09 -3.4800663e-09 -3.0571661e-10 -125.814 0 1233706 -125.814 -125.814 -4.2526562e-10 -6.6707507e-11 -2.2438504e-10 -9.847043e-10 -125.814 0 Loop time of 3.29131 on 1 procs for 1274 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 = -125.809927755 -125.814000758 -125.814000758 Force two-norm initial, final = 0.839852 3.28278e-12 Force max component initial, final = 0.772269 2.42772e-12 Final line search alpha, max atom move = 1 2.42772e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3589 | 2.3589 | 2.3589 | 0.0 | 71.67 Neigh | 0.40781 | 0.40781 | 0.40781 | 0.0 | 12.39 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 4.33 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.05 Other | | 0.3802 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233706 -125.84084 -125.84084 -59.589644 -114.05582 90.532897 -155.24601 -125.84084 0 1233800 -125.84173 -125.84173 -3.0077643 -4.5368394 -3.151032 -1.3354215 -125.84173 0 1233900 -125.84176 -125.84176 -0.099566673 0.72666577 0.38116401 -1.4065298 -125.84176 0 1234000 -125.84176 -125.84176 0.040534134 0.0048750189 -0.02703995 0.14376733 -125.84176 0 1234100 -125.84176 -125.84176 -0.004647933 -0.012516382 0.024009383 -0.025436801 -125.84176 0 1234200 -125.84176 -125.84176 -0.0038553474 -0.0052213904 -0.0011105693 -0.0052340826 -125.84176 0 1234300 -125.84176 -125.84176 -9.8299372e-06 8.2491984e-06 -1.7853993e-05 -1.9885017e-05 -125.84176 0 1234400 -125.84176 -125.84176 -2.1268348e-07 -7.1185598e-07 -6.9945584e-08 1.4375112e-07 -125.84176 0 1234500 -125.84176 -125.84176 2.7220775e-09 3.6091999e-09 2.5344105e-09 2.0226222e-09 -125.84176 0 1234506 -125.84176 -125.84176 2.7850478e-09 7.3685697e-10 3.7689773e-09 3.8493093e-09 -125.84176 0 Loop time of 1.34332 on 1 procs for 800 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 = -125.840839775 -125.841760719 -125.841760719 Force two-norm initial, final = 0.53137 1.40866e-11 Force max component initial, final = 0.382595 9.48674e-12 Final line search alpha, max atom move = 1 9.48674e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 77.02 Neigh | 0.12109 | 0.12109 | 0.12109 | 0.0 | 9.01 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 3.84 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.1349 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 Neighbor list builds = 117 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 : 1234506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234506 -125.83649 -125.83649 10.248729 -114.55296 112.88622 32.412926 -125.83649 0 1234600 -125.83659 -125.83659 -0.97403677 -0.0050546119 -1.7605707 -1.156485 -125.83659 0 1234700 -125.83659 -125.83659 -0.19794715 0.042635075 -0.4694993 -0.16697721 -125.83659 0 1234800 -125.83659 -125.83659 -0.10872661 -0.21459031 0.060962329 -0.17255186 -125.83659 0 1234900 -125.83659 -125.83659 -0.015442888 -0.01254577 -0.028562312 -0.0052205818 -125.83659 0 1235000 -125.83659 -125.83659 0.027133331 0.059499622 0.024006499 -0.002106126 -125.83659 0 1235100 -125.83659 -125.83659 0.002571815 0.0032379932 0.0017776799 0.002699772 -125.83659 0 1235193 -125.83659 -125.83659 -0.003547216 -0.0047919531 -0.0021146136 -0.0037350813 -125.83659 0 Loop time of 1.08269 on 1 procs for 687 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 = -125.836490641 -125.836590631 -125.836590631 Force two-norm initial, final = 0.404682 1.59789e-05 Force max component initial, final = 0.282266 1.18106e-05 Final line search alpha, max atom move = 1 1.18106e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91084 | 0.91084 | 0.91084 | 0.0 | 84.13 Neigh | 0.011501 | 0.011501 | 0.011501 | 0.0 | 1.06 Comm | 0.036993 | 0.036993 | 0.036993 | 0.0 | 3.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.07 Other | | 0.1224 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 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 : 1235193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235193 -125.80503 -125.80503 62.106612 -111.50604 121.71361 176.11226 -125.80503 0 1235200 -125.80586 -125.80586 -31.871763 -34.518685 -35.699529 -25.397076 -125.80586 0 1235300 -125.80621 -125.80621 -1.8869011 -1.1960404 -2.2002374 -2.2644254 -125.80621 0 1235400 -125.80621 -125.80621 0.0061369663 -0.009074275 -0.027348749 0.054833923 -125.80621 0 1235500 -125.80621 -125.80621 0.094867682 0.14231744 0.0062028866 0.13608272 -125.80621 0 1235600 -125.80621 -125.80621 -0.0094199435 -0.0055138264 -0.011937797 -0.010808207 -125.80621 0 1235700 -125.80621 -125.80621 -0.0043682073 0.0010355036 -0.006696213 -0.0074439125 -125.80621 0 1235800 -125.80621 -125.80621 -1.9062032e-07 1.0173541e-07 1.0201883e-07 -7.7561521e-07 -125.80621 0 1235900 -125.80621 -125.80621 -9.4236781e-09 2.237116e-09 -9.3567885e-08 6.3059735e-08 -125.80621 0 1235925 -125.80621 -125.80621 -1.0872152e-09 1.4137001e-09 -4.7581451e-09 8.2799265e-11 -125.80621 0 Loop time of 1.24735 on 1 procs for 732 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 = -125.805025276 -125.806212843 -125.806212843 Force two-norm initial, final = 0.603432 2.53289e-11 Force max component initial, final = 0.433963 1.17243e-11 Final line search alpha, max atom move = 1 1.17243e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9766 | 0.9766 | 0.9766 | 0.0 | 78.29 Neigh | 0.08948 | 0.08948 | 0.08948 | 0.0 | 7.17 Comm | 0.047572 | 0.047572 | 0.047572 | 0.0 | 3.81 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.07 Other | | 0.1326 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 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 : 1235925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235925 -125.7592 -125.7592 94.958278 -98.726273 119.95095 263.65016 -125.7592 0 1236000 -125.76164 -125.76164 2.8127425 3.3899743 4.6394111 0.40884202 -125.76164 0 1236100 -125.76168 -125.76168 -0.10010627 0.48650121 -0.7880907 0.0012706833 -125.76168 0 1236200 -125.76168 -125.76168 0.18547625 -0.035236168 0.49955975 0.092105172 -125.76168 0 1236300 -125.76168 -125.76168 -0.035783936 -0.048909556 -0.02427681 -0.034165441 -125.76168 0 1236400 -125.76168 -125.76168 -0.0074808705 -0.0062901631 -0.0044174758 -0.011734973 -125.76168 0 1236500 -125.76168 -125.76168 -0.0002543797 -0.0014362242 -0.00011370152 0.00078678663 -125.76168 0 1236600 -125.76168 -125.76168 -0.00012831709 -0.0001708631 -5.5313084e-05 -0.00015877508 -125.76168 0 1236700 -125.76168 -125.76168 -4.2839023e-09 2.2652908e-08 -1.2730426e-08 -2.2774189e-08 -125.76168 0 1236789 -125.76168 -125.76168 1.0447247e-08 2.2351697e-08 8.2787955e-09 7.1124787e-10 -125.76168 0 Loop time of 1.3974 on 1 procs for 864 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 = -125.75920468 -125.761682293 -125.761682293 Force two-norm initial, final = 0.7691 5.90909e-11 Force max component initial, final = 0.649767 5.511e-11 Final line search alpha, max atom move = 1 5.511e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 79.40 Neigh | 0.086564 | 0.086564 | 0.086564 | 0.0 | 6.19 Comm | 0.053062 | 0.053062 | 0.053062 | 0.0 | 3.80 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.07 Other | | 0.147 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 1236789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236789 -125.70997 -125.70997 104.72583 -84.085802 107.12706 291.13624 -125.70997 0 1236800 -125.71229 -125.71229 14.077114 -95.924734 91.67228 46.483797 -125.71229 0 1236900 -125.7129 -125.7129 -1.5368616 -2.2344221 0.97961206 -3.3557748 -125.7129 0 1237000 -125.71293 -125.71293 -0.64449194 -0.66519597 -1.4827725 0.21449264 -125.71293 0 1237100 -125.71293 -125.71293 -0.4202853 -1.8131052 0.058071603 0.49417766 -125.71293 0 1237200 -125.71293 -125.71293 -0.0080195009 -0.0016808436 -0.050249042 0.027871383 -125.71293 0 1237300 -125.71293 -125.71293 0.055889507 0.087027485 0.046853421 0.033787614 -125.71293 0 1237400 -125.71293 -125.71293 -0.00072403324 0.0094149678 -0.0011780832 -0.010408984 -125.71293 0 1237500 -125.71293 -125.71293 -3.2386923e-05 -2.6095956e-05 -4.7989913e-05 -2.30749e-05 -125.71293 0 1237600 -125.71293 -125.71293 -2.68325e-06 -1.9979548e-06 -1.5802186e-06 -4.4715767e-06 -125.71293 0 1237700 -125.71293 -125.71293 5.9736977e-09 5.036814e-09 8.0383177e-09 4.8459615e-09 -125.71293 0 1237800 -125.71293 -125.71293 -1.6892269e-09 -2.1093498e-09 -1.4370654e-09 -1.5212654e-09 -125.71293 0 1237820 -125.71293 -125.71293 1.2969356e-09 -1.5037467e-10 2.1792869e-09 1.8618945e-09 -125.71293 0 Loop time of 1.91513 on 1 procs for 1031 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 = -125.709970438 -125.712929883 -125.712929883 Force two-norm initial, final = 0.809512 1.15531e-11 Force max component initial, final = 0.717677 5.37306e-12 Final line search alpha, max atom move = 1 5.37306e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4049 | 1.4049 | 1.4049 | 0.0 | 73.36 Neigh | 0.2525 | 0.2525 | 0.2525 | 0.0 | 13.18 Comm | 0.064559 | 0.064559 | 0.064559 | 0.0 | 3.37 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.06 Other | | 0.1917 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237820 -125.66417 -125.66417 100.27433 -68.404102 89.808092 279.41901 -125.66417 0 1237900 -125.66679 -125.66679 10.190365 8.7031739 12.477253 9.3906668 -125.66679 0 1238000 -125.66682 -125.66682 0.38492092 -1.5615627 0.82566041 1.890665 -125.66682 0 1238100 -125.66682 -125.66682 0.28706309 1.1924621 -0.16729942 -0.16397336 -125.66682 0 1238200 -125.66682 -125.66682 -0.006526758 -0.022602614 -0.0098019166 0.012824257 -125.66682 0 1238300 -125.66682 -125.66682 -4.0850382e-05 0.00023403295 -0.00014041983 -0.00021616426 -125.66682 0 1238400 -125.66682 -125.66682 -7.2965294e-05 4.2989614e-05 -0.00033243632 7.0550829e-05 -125.66682 0 1238500 -125.66682 -125.66682 -1.2367698e-06 -2.8471146e-06 -1.178964e-06 3.1576923e-07 -125.66682 0 1238600 -125.66682 -125.66682 -3.1691011e-08 -2.3547133e-08 -2.3913951e-08 -4.761195e-08 -125.66682 0 1238681 -125.66682 -125.66682 -3.5301266e-09 -1.8051769e-09 -6.166218e-09 -2.6189849e-09 -125.66682 0 Loop time of 1.4513 on 1 procs for 861 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 = -125.664167992 -125.666823099 -125.666823099 Force two-norm initial, final = 0.759516 1.92442e-11 Force max component initial, final = 0.688978 1.52074e-11 Final line search alpha, max atom move = 1 1.52074e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 79.44 Neigh | 0.082439 | 0.082439 | 0.082439 | 0.0 | 5.68 Comm | 0.069116 | 0.069116 | 0.069116 | 0.0 | 4.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.07 Other | | 0.1456 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 75 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 : 1238681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238681 -125.62553 -125.62553 85.015023 -53.503196 71.464499 237.08376 -125.62553 0 1238700 -125.62724 -125.62724 8.1509573 -0.20462474 11.271881 13.385615 -125.62724 0 1238800 -125.62744 -125.62744 1.0537589 2.6122629 0.89250277 -0.34348883 -125.62744 0 1238900 -125.62746 -125.62746 0.11391972 0.13271261 0.13717489 0.071871671 -125.62746 0 1239000 -125.62746 -125.62746 0.0013474884 0.017860275 -0.018125399 0.0043075896 -125.62746 0 1239037 -125.62746 -125.62746 -0.0019666061 -0.0023581539 -0.0013724412 -0.0021692233 -125.62746 0 Loop time of 0.643858 on 1 procs for 356 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 = -125.625528543 -125.627455841 -125.627455841 Force two-norm initial, final = 0.638907 1.176e-05 Force max component initial, final = 0.584743 5.81788e-06 Final line search alpha, max atom move = 1 5.81788e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44827 | 0.44827 | 0.44827 | 0.0 | 69.62 Neigh | 0.10916 | 0.10916 | 0.10916 | 0.0 | 16.95 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 4.03 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.16 Other | | 0.05934 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 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 : 1239037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239037 -125.59608 -125.59608 66.458713 -36.661321 53.388764 182.6487 -125.59608 0 1239100 -125.5972 -125.5972 -9.0892309 -32.404635 12.745344 -7.6084023 -125.5972 0 1239200 -125.59723 -125.59723 -0.83686688 -0.80395734 -0.63947618 -1.0671671 -125.59723 0 1239300 -125.59723 -125.59723 -0.10581142 -0.0044599999 -0.16488522 -0.14808904 -125.59723 0 1239400 -125.59723 -125.59723 0.0055783532 -0.06151504 0.17117581 -0.092925708 -125.59723 0 1239500 -125.59723 -125.59723 -0.001523149 -0.0073030779 -0.011832015 0.014565646 -125.59723 0 1239600 -125.59723 -125.59723 -0.0072788483 0.00059287263 -0.02135743 -0.0010719874 -125.59723 0 1239700 -125.59723 -125.59723 -0.0025239036 0.001638838 0.00034684014 -0.009557389 -125.59723 0 1239800 -125.59723 -125.59723 -0.00043202507 -0.00029230481 -0.00060980496 -0.00039396544 -125.59723 0 1239900 -125.59723 -125.59723 -5.3549164e-09 -5.9833054e-09 -5.2193965e-09 -4.8620474e-09 -125.59723 0 1240000 -125.59723 -125.59723 -2.0642096e-10 -1.5044814e-10 5.2394492e-09 -5.708264e-09 -125.59723 0 1240014 -125.59723 -125.59723 6.3373179e-10 1.0017467e-09 9.3043384e-10 -3.0985195e-11 -125.59723 0 Loop time of 1.58983 on 1 procs for 977 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 = -125.596080419 -125.597228189 -125.597228189 Force two-norm initial, final = 0.488851 4.335e-12 Force max component initial, final = 0.450586 2.47181e-12 Final line search alpha, max atom move = 1 2.47181e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2748 | 1.2748 | 1.2748 | 0.0 | 80.18 Neigh | 0.084181 | 0.084181 | 0.084181 | 0.0 | 5.29 Comm | 0.059802 | 0.059802 | 0.059802 | 0.0 | 3.76 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.07 Other | | 0.1697 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48741 ave 48741 max 48741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48741 Ave neighs/atom = 420.181 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 : 1240014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240014 -125.57676 -125.57676 41.240389 -28.734981 33.175123 119.28102 -125.57676 0 1240100 -125.57725 -125.57725 0.04504516 1.1050418 -1.3772476 0.40734122 -125.57725 0 1240200 -125.57726 -125.57726 -0.015046019 -0.025142002 -0.034154314 0.014158257 -125.57726 0 1240300 -125.57726 -125.57726 0.028381588 0.08832487 0.016980157 -0.020160264 -125.57726 0 1240400 -125.57726 -125.57726 -0.035131865 -0.045378012 -0.038795897 -0.021221687 -125.57726 0 1240500 -125.57726 -125.57726 0.0012450417 0.00098748829 0.0016211684 0.0011264683 -125.57726 0 1240600 -125.57726 -125.57726 -0.00012587073 -0.00014634703 -0.00016395885 -6.7306312e-05 -125.57726 0 1240700 -125.57726 -125.57726 1.1439404e-05 3.6673829e-05 1.6228283e-05 -1.8583901e-05 -125.57726 0 1240800 -125.57726 -125.57726 1.2654292e-07 2.2485936e-07 1.1473464e-07 4.0034775e-08 -125.57726 0 1240812 -125.57726 -125.57726 2.515542e-08 4.4808448e-09 5.121081e-08 1.9774604e-08 -125.57726 0 Loop time of 1.24129 on 1 procs for 798 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 = -125.57675995 -125.577257403 -125.577257403 Force two-norm initial, final = 0.320615 1.58004e-10 Force max component initial, final = 0.294313 1.2637e-10 Final line search alpha, max atom move = 1 1.2637e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99255 | 0.99255 | 0.99255 | 0.0 | 79.96 Neigh | 0.072019 | 0.072019 | 0.072019 | 0.0 | 5.80 Comm | 0.046546 | 0.046546 | 0.046546 | 0.0 | 3.75 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.07 Other | | 0.1291 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 1240812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240812 -125.56806 -125.56806 20.381606 -9.4194248 15.250728 55.313515 -125.56806 0 1240900 -125.56816 -125.56816 -1.6002451 -1.0766914 -0.84958313 -2.8744607 -125.56816 0 1241000 -125.56816 -125.56816 0.022574443 0.02165708 0.021179531 0.024886717 -125.56816 0 1241100 -125.56816 -125.56816 -0.011500532 -0.0065844903 -0.019914104 -0.0080030014 -125.56816 0 1241200 -125.56816 -125.56816 6.5483302e-06 6.6323429e-06 6.441969e-06 6.5706786e-06 -125.56816 0 1241300 -125.56816 -125.56816 -1.9620749e-08 -2.6850362e-08 -1.648554e-08 -1.5526347e-08 -125.56816 0 1241400 -125.56816 -125.56816 4.7599261e-10 -9.1879156e-10 4.2601514e-09 -1.913382e-09 -125.56816 0 1241445 -125.56816 -125.56816 -3.1951102e-10 -2.8221098e-09 1.307179e-10 1.7328588e-09 -125.56816 0 Loop time of 0.983326 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.568056649 -125.568163899 -125.568163899 Force two-norm initial, final = 0.146713 9.62996e-12 Force max component initial, final = 0.136496 6.96452e-12 Final line search alpha, max atom move = 1 6.96452e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80998 | 0.80998 | 0.80998 | 0.0 | 82.37 Neigh | 0.029428 | 0.029428 | 0.029428 | 0.0 | 2.99 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.71 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.07 Other | | 0.1066 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 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 : 1241445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241445 -125.57003 -125.57003 -1.6321739 2.8759218 0.39934753 -8.1717909 -125.57003 0 1241500 -125.57003 -125.57003 0.066709677 0.14002189 -0.094270319 0.15437746 -125.57003 0 1241600 -125.57003 -125.57003 -0.0044556203 -0.010878391 0.0068647216 -0.0093531919 -125.57003 0 1241700 -125.57003 -125.57003 -0.00087430847 0.00044097659 -0.0026707654 -0.00039313658 -125.57003 0 1241800 -125.57003 -125.57003 0.00013769241 0.00017985743 8.2670362e-05 0.00015054943 -125.57003 0 1241900 -125.57003 -125.57003 -2.8850479e-09 -2.2527793e-09 -3.3812571e-09 -3.0211073e-09 -125.57003 0 1242000 -125.57003 -125.57003 -1.7475953e-09 -8.2160149e-10 -1.1183674e-09 -3.3028172e-09 -125.57003 0 1242034 -125.57003 -125.57003 3.1139174e-09 2.2965296e-09 2.7632452e-09 4.2819774e-09 -125.57003 0 Loop time of 0.946863 on 1 procs for 589 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 = -125.5700307 -125.570033827 -125.570033827 Force two-norm initial, final = 0.0220751 1.61798e-11 Force max component initial, final = 0.0201665 1.05672e-11 Final line search alpha, max atom move = 1 1.05672e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79858 | 0.79858 | 0.79858 | 0.0 | 84.34 Neigh | 0.0068572 | 0.0068572 | 0.0068572 | 0.0 | 0.72 Comm | 0.044523 | 0.044523 | 0.044523 | 0.0 | 4.70 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.08 Other | | 0.09605 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 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 : 1242034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242034 -125.58272 -125.58272 -28.002194 13.249007 -21.203451 -76.052137 -125.58272 0 1242100 -125.58292 -125.58292 -0.82680977 -0.09944527 -3.5523538 1.1713698 -125.58292 0 1242200 -125.58293 -125.58293 -0.017817266 -0.0017838663 -0.064216768 0.012548837 -125.58293 0 1242300 -125.58293 -125.58293 -0.016498364 -0.057290478 0.013744432 -0.005949045 -125.58293 0 1242400 -125.58293 -125.58293 -0.0098851115 -0.015197428 -0.0060558436 -0.0084020625 -125.58293 0 1242500 -125.58293 -125.58293 -0.00016623785 -0.00061644572 0.00033458071 -0.00021684856 -125.58293 0 1242600 -125.58293 -125.58293 -1.3037335e-05 -1.1652785e-05 -1.1147828e-05 -1.631139e-05 -125.58293 0 1242700 -125.58293 -125.58293 3.0976379e-09 -1.4321257e-08 1.2969462e-08 1.0644709e-08 -125.58293 0 1242747 -125.58293 -125.58293 2.2686653e-08 2.0413169e-08 2.7990768e-08 1.9656021e-08 -125.58293 0 Loop time of 1.10184 on 1 procs for 713 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 = -125.582724708 -125.582925664 -125.582925664 Force two-norm initial, final = 0.201734 1.00896e-10 Force max component initial, final = 0.187682 6.90708e-11 Final line search alpha, max atom move = 1 6.90708e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87972 | 0.87972 | 0.87972 | 0.0 | 79.84 Neigh | 0.064643 | 0.064643 | 0.064643 | 0.0 | 5.87 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 3.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.1146 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 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 : 1242747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242747 -125.60589 -125.60589 -46.493659 30.784272 -37.288523 -132.97673 -125.60589 0 1242800 -125.60652 -125.60652 8.1036643 4.8128172 11.207251 8.2909247 -125.60652 0 1242900 -125.60655 -125.60655 0.23316119 0.28956183 0.20430178 0.20561997 -125.60655 0 1243000 -125.60655 -125.60655 0.10513088 -0.016329054 0.41924103 -0.087519339 -125.60655 0 1243100 -125.60655 -125.60655 0.14910391 0.20493097 0.54234558 -0.29996481 -125.60655 0 1243200 -125.60655 -125.60655 0.0040542408 0.0026189195 0.0057146046 0.0038291982 -125.60655 0 1243266 -125.60655 -125.60655 -4.4779821e-05 -0.00072858654 0.00049798653 9.626054e-05 -125.60655 0 Loop time of 0.861186 on 1 procs for 519 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 = -125.605892625 -125.606546472 -125.606546472 Force two-norm initial, final = 0.356855 2.21122e-06 Force max component initial, final = 0.328134 1.79755e-06 Final line search alpha, max atom move = 1 1.79755e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65993 | 0.65993 | 0.65993 | 0.0 | 76.63 Neigh | 0.080144 | 0.080144 | 0.080144 | 0.0 | 9.31 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 3.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.08692 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 1243266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243266 -125.63883 -125.63883 -66.897666 40.413135 -54.116052 -186.99008 -125.63883 0 1243300 -125.64003 -125.64003 2.3828915 4.9881444 3.7825127 -1.6219826 -125.64003 0 1243400 -125.64014 -125.64014 -0.60203755 0.52210004 -0.0007785031 -2.3274342 -125.64014 0 1243500 -125.64014 -125.64014 0.16848275 0.15459186 0.20098406 0.14987233 -125.64014 0 1243600 -125.64014 -125.64014 0.14725493 0.10587499 0.19959343 0.13629636 -125.64014 0 1243700 -125.64014 -125.64014 -0.012525363 -0.0063604097 -0.05101836 0.01980268 -125.64014 0 1243800 -125.64014 -125.64014 -0.029450726 -0.066396963 0.042282724 -0.064237938 -125.64014 0 1243900 -125.64014 -125.64014 -0.0085128933 -0.013656618 -0.0022656887 -0.0096163729 -125.64014 0 1244000 -125.64014 -125.64014 -0.0015657793 -1.5964246e-05 -0.0028460187 -0.0018353548 -125.64014 0 1244048 -125.64014 -125.64014 -1.3220387e-05 5.936622e-05 -0.00018580124 8.6773855e-05 -125.64014 0 Loop time of 1.32123 on 1 procs for 782 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 = -125.638827669 -125.640143471 -125.640143471 Force two-norm initial, final = 0.501408 1.17192e-06 Force max component initial, final = 0.461356 4.58348e-07 Final line search alpha, max atom move = 1 4.58348e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 77.57 Neigh | 0.10654 | 0.10654 | 0.10654 | 0.0 | 8.06 Comm | 0.050753 | 0.050753 | 0.050753 | 0.0 | 3.84 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.138 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 1244048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244048 -125.68019 -125.68019 -83.744754 52.187996 -71.312913 -232.10934 -125.68019 0 1244100 -125.68215 -125.68215 -5.4077932 -7.955534 -3.4734342 -4.7944115 -125.68215 0 1244200 -125.68224 -125.68224 -0.29680954 -0.89488145 -1.236034 1.2404868 -125.68224 0 1244300 -125.68224 -125.68224 -0.72514125 0.097103223 -1.3578625 -0.91466446 -125.68224 0 1244400 -125.68224 -125.68224 -0.3765794 -0.52915439 -0.36345585 -0.23712798 -125.68224 0 1244500 -125.68224 -125.68224 -0.0024943305 -0.0021506819 -0.0054233832 9.1073513e-05 -125.68224 0 1244600 -125.68224 -125.68224 -0.00021577666 -0.00045438161 4.5421646e-05 -0.00023837 -125.68224 0 1244700 -125.68224 -125.68224 -6.6841676e-05 -0.00016891259 -7.9591446e-05 4.7979011e-05 -125.68224 0 1244800 -125.68224 -125.68224 5.9859336e-06 2.6950329e-05 -4.0955427e-05 3.1962899e-05 -125.68224 0 1244900 -125.68224 -125.68224 -5.5097136e-10 -2.8341398e-08 5.6888949e-08 -3.0200465e-08 -125.68224 0 1244929 -125.68224 -125.68224 7.5871089e-10 8.2797621e-10 1.4741608e-09 -2.6004384e-11 -125.68224 0 Loop time of 1.72316 on 1 procs for 881 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 = -125.680192968 -125.682244491 -125.682244491 Force two-norm initial, final = 0.626064 5.77409e-12 Force max component initial, final = 0.572567 3.63576e-12 Final line search alpha, max atom move = 1 3.63576e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 78.85 Neigh | 0.13815 | 0.13815 | 0.13815 | 0.0 | 8.02 Comm | 0.058109 | 0.058109 | 0.058109 | 0.0 | 3.37 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.06 Other | | 0.167 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244929 -125.72743 -125.72743 -94.369847 65.137208 -86.566949 -261.6798 -125.72743 0 1245000 -125.72998 -125.72998 3.5164451 0.18782001 -4.6762678 15.037783 -125.72998 0 1245100 -125.73006 -125.73006 -3.5629886 -4.4177784 -2.6430973 -3.6280902 -125.73006 0 1245200 -125.73006 -125.73006 0.029538668 0.026130061 -0.17392596 0.23641191 -125.73006 0 1245300 -125.73006 -125.73006 0.0068617776 0.0029058659 0.088566681 -0.070887215 -125.73006 0 1245400 -125.73006 -125.73006 0.0015772783 -0.03305938 0.032459637 0.0053315782 -125.73006 0 1245500 -125.73006 -125.73006 0.00070738692 0.0069555034 -0.0040788047 -0.0007545379 -125.73006 0 1245600 -125.73006 -125.73006 0.00025594987 0.00056889447 1.3673292e-05 0.00018528185 -125.73006 0 1245700 -125.73006 -125.73006 4.3725741e-05 5.354058e-06 8.3962583e-05 4.1860581e-05 -125.73006 0 1245800 -125.73006 -125.73006 -1.5776449e-08 -4.9734492e-08 -4.252628e-08 4.4931424e-08 -125.73006 0 1245892 -125.73006 -125.73006 -1.4979474e-09 -3.7802987e-09 3.2359553e-09 -3.9494988e-09 -125.73006 0 Loop time of 1.81739 on 1 procs for 963 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 = -125.727433678 -125.730061158 -125.730061158 Force two-norm initial, final = 0.713402 1.59446e-11 Force max component initial, final = 0.645356 9.74077e-12 Final line search alpha, max atom move = 1 9.74077e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 74.53 Neigh | 0.22333 | 0.22333 | 0.22333 | 0.0 | 12.29 Comm | 0.060691 | 0.060691 | 0.060691 | 0.0 | 3.34 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.1776 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48860 ave 48860 max 48860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48860 Ave neighs/atom = 421.207 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 : 1245892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245892 -125.77596 -125.77596 -92.738488 81.00465 -100.17473 -259.04538 -125.77596 0 1245900 -125.77772 -125.77772 9.7938163 6.8210021 7.8745223 14.685924 -125.77772 0 1246000 -125.77865 -125.77865 1.9880865 2.5548117 2.1370195 1.2724284 -125.77865 0 1246100 -125.77866 -125.77866 0.10967078 0.40326639 -0.16502765 0.0907736 -125.77866 0 1246200 -125.77866 -125.77866 -0.058192914 -0.12263506 -0.28125582 0.22931213 -125.77866 0 1246300 -125.77866 -125.77866 -0.0099648349 -0.017243433 -0.005883072 -0.0067679997 -125.77866 0 1246400 -125.77866 -125.77866 -0.00088362812 -0.0024708203 0.0004106185 -0.00059068255 -125.77866 0 1246500 -125.77866 -125.77866 -0.0015540407 -0.00071495404 -0.00094365245 -0.0030035156 -125.77866 0 1246600 -125.77866 -125.77866 -3.8568534e-05 0.00015719115 0.00016566883 -0.00043856558 -125.77866 0 1246700 -125.77866 -125.77866 -6.2490258e-07 -2.7106082e-06 -2.2009834e-06 3.0368838e-06 -125.77866 0 1246800 -125.77866 -125.77866 -1.479929e-09 -1.4665369e-08 -3.677936e-09 1.3903518e-08 -125.77866 0 1246853 -125.77866 -125.77866 6.9695095e-10 -2.4189828e-10 3.5932286e-10 1.9734283e-09 -125.77866 0 Loop time of 1.68728 on 1 procs for 961 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 = -125.775955897 -125.778664866 -125.778664866 Force two-norm initial, final = 0.728289 9.30292e-12 Force max component initial, final = 0.638689 4.86589e-12 Final line search alpha, max atom move = 1 4.86589e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 72.46 Neigh | 0.18876 | 0.18876 | 0.18876 | 0.0 | 11.19 Comm | 0.083525 | 0.083525 | 0.083525 | 0.0 | 4.95 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.1911 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246853 -125.81816 -125.81816 -79.223398 94.189692 -110.45133 -221.40856 -125.81816 0 1246900 -125.82004 -125.82004 19.649939 4.1166019 -13.888189 68.721405 -125.82004 0 1247000 -125.82016 -125.82016 -0.15482368 -0.10849078 -0.17119609 -0.18478419 -125.82016 0 1247100 -125.82016 -125.82016 0.19727014 0.16727624 0.25893251 0.16560166 -125.82016 0 1247200 -125.82016 -125.82016 0.13201122 0.18031582 0.18461202 0.031105826 -125.82016 0 1247300 -125.82016 -125.82016 -0.036892016 -0.018763281 -0.13741747 0.045504703 -125.82016 0 1247400 -125.82016 -125.82016 -0.01086833 -0.0081692141 -0.038066418 0.013630643 -125.82016 0 1247500 -125.82016 -125.82016 -0.0039736004 -0.00086154127 -0.010381514 -0.00067774604 -125.82016 0 1247600 -125.82016 -125.82016 -0.0019840935 -0.0061165676 0.0027058686 -0.0025415816 -125.82016 0 1247700 -125.82016 -125.82016 -1.6813753e-05 -4.3547496e-07 -3.2699005e-05 -1.7306779e-05 -125.82016 0 1247800 -125.82016 -125.82016 -1.3513721e-08 -1.8629556e-08 -6.9195833e-09 -1.4992024e-08 -125.82016 0 1247811 -125.82016 -125.82016 2.3567116e-09 -1.9334778e-10 3.8012436e-09 3.462239e-09 -125.82016 0 Loop time of 1.70542 on 1 procs for 958 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 = -125.81816181 -125.820157175 -125.820157175 Force two-norm initial, final = 0.664749 1.35733e-11 Force max component initial, final = 0.545749 9.36911e-12 Final line search alpha, max atom move = 1 9.36911e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 77.77 Neigh | 0.1741 | 0.1741 | 0.1741 | 0.0 | 10.21 Comm | 0.052838 | 0.052838 | 0.052838 | 0.0 | 3.10 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.06 Other | | 0.151 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48912 ave 48912 max 48912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48912 Ave neighs/atom = 421.655 Neighbor list builds = 96 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 : 1247811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247811 -125.84321 -125.84321 -44.705829 108.41273 -113.02349 -129.50673 -125.84321 0 1247900 -125.84393 -125.84393 0.31368977 4.3327413 -1.3118827 -2.0797893 -125.84393 0 1248000 -125.84393 -125.84393 -0.31901695 -0.62495593 0.59533671 -0.92743164 -125.84393 0 1248100 -125.84393 -125.84393 0.47727455 0.35094736 0.26432317 0.81655313 -125.84393 0 1248200 -125.84393 -125.84393 0.013400925 0.0031986221 0.034563389 0.0024407631 -125.84393 0 1248300 -125.84393 -125.84393 -0.0022828444 -0.0029183465 -0.013198765 0.009268578 -125.84393 0 1248400 -125.84393 -125.84393 -0.00019890901 -0.0023982072 0.00081192306 0.00098955708 -125.84393 0 1248500 -125.84393 -125.84393 -1.9736502e-05 -0.00015222632 0.00024677644 -0.00015375962 -125.84393 0 1248597 -125.84393 -125.84393 -2.6247692e-08 -2.959696e-08 -2.555179e-08 -2.3594325e-08 -125.84393 0 Loop time of 1.2816 on 1 procs for 786 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 = -125.843206996 -125.843929151 -125.843929151 Force two-norm initial, final = 0.506342 1.23979e-10 Force max component initial, final = 0.319152 7.29119e-11 Final line search alpha, max atom move = 1 7.29119e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 82.10 Neigh | 0.062693 | 0.062693 | 0.062693 | 0.0 | 4.89 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 3.30 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1234 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48949 ave 48949 max 48949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48949 Ave neighs/atom = 421.974 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 : 1248597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248597 -125.83922 -125.83922 10.372468 115.33371 -106.91452 22.698214 -125.83922 0 1248600 -125.83928 -125.83928 -1.8327439 -5.4501067 0.099605627 -0.14773049 -125.83928 0 1248700 -125.8393 -125.8393 0.28159804 0.44835354 -0.11314475 0.50958534 -125.8393 0 1248800 -125.8393 -125.8393 -0.020113182 0.098777449 -0.12131005 -0.037806946 -125.8393 0 1248900 -125.8393 -125.8393 0.032226849 0.17527449 -0.25387856 0.17528463 -125.8393 0 1249000 -125.8393 -125.8393 -0.0043290418 -0.0037269014 -0.011484154 0.0022239297 -125.8393 0 1249100 -125.8393 -125.8393 -4.9746363e-05 -0.0001130597 2.2567363e-05 -5.874675e-05 -125.8393 0 1249200 -125.8393 -125.8393 -1.8732031e-07 -8.3836228e-07 -1.6991872e-07 4.4632008e-07 -125.8393 0 1249300 -125.8393 -125.8393 4.006355e-10 1.5290289e-09 5.4481659e-09 -5.7752883e-09 -125.8393 0 1249351 -125.8393 -125.8393 1.8493453e-09 3.6982625e-10 3.8141388e-09 1.364071e-09 -125.8393 0 Loop time of 1.09599 on 1 procs for 754 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 = -125.839220597 -125.839295991 -125.839295991 Force two-norm initial, final = 0.391749 1.01528e-11 Force max component initial, final = 0.284192 9.40053e-12 Final line search alpha, max atom move = 1 9.40053e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92527 | 0.92527 | 0.92527 | 0.0 | 84.42 Neigh | 0.017913 | 0.017913 | 0.017913 | 0.0 | 1.63 Comm | 0.039238 | 0.039238 | 0.039238 | 0.0 | 3.58 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.1126 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48920 ave 48920 max 48920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48920 Ave neighs/atom = 421.724 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 : 1249351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249351 -125.79888 -125.79888 82.68711 113.93774 -89.596678 223.72027 -125.79888 0 1249400 -125.8006 -125.8006 7.369137 20.597111 22.484302 -20.974002 -125.8006 0 1249500 -125.80069 -125.80069 -0.97264531 -1.1273529 -0.61785097 -1.1727321 -125.80069 0 1249600 -125.80069 -125.80069 -0.23150909 -0.61473652 0.046348872 -0.12613961 -125.80069 0 1249700 -125.80069 -125.80069 -0.027674608 0.067979304 -0.056640353 -0.094362775 -125.80069 0 1249800 -125.80069 -125.80069 -0.00026526241 -0.00044163536 -0.00021740888 -0.00013674299 -125.80069 0 1249900 -125.80069 -125.80069 2.7837897e-06 2.9604429e-06 2.9637535e-06 2.4271726e-06 -125.80069 0 1250000 -125.80069 -125.80069 -1.4311366e-08 -1.8735909e-08 -1.4106722e-08 -1.0091468e-08 -125.80069 0 1250069 -125.80069 -125.80069 -1.0765599e-09 -1.8234972e-09 -7.7263443e-10 -6.3354808e-10 -125.80069 0 Loop time of 1.07741 on 1 procs for 718 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 = -125.798884568 -125.800690705 -125.800690705 Force two-norm initial, final = 0.669042 7.44932e-12 Force max component initial, final = 0.551279 4.49375e-12 Final line search alpha, max atom move = 1 4.49375e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84777 | 0.84777 | 0.84777 | 0.0 | 78.69 Neigh | 0.072231 | 0.072231 | 0.072231 | 0.0 | 6.70 Comm | 0.05283 | 0.05283 | 0.05283 | 0.0 | 4.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.1037 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 1250069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250069 -125.72541 -125.72541 150.17949 98.512154 -66.44517 418.47148 -125.72541 0 1250100 -125.73098 -125.73098 -8.90615 -5.3553275 -12.484112 -8.879011 -125.73098 0 1250200 -125.73135 -125.73135 -1.215242 -0.32393897 -3.6802927 0.35850573 -125.73135 0 1250300 -125.73136 -125.73136 -0.98563846 -0.96844698 -1.2517696 -0.73669886 -125.73136 0 1250400 -125.73136 -125.73136 -0.14498416 -0.11977584 -0.12987719 -0.18529945 -125.73136 0 1250500 -125.73136 -125.73136 -0.021587239 -0.022518004 0.090859036 -0.13310275 -125.73136 0 1250600 -125.73136 -125.73136 -0.0035337487 0.0066131649 -0.033336628 0.016122217 -125.73136 0 1250700 -125.73136 -125.73136 -0.0060847917 0.078300032 -0.071862615 -0.024691792 -125.73136 0 1250800 -125.73136 -125.73136 0.00022891674 -0.00080789829 0.0017779598 -0.00028331127 -125.73136 0 1250900 -125.73136 -125.73136 -0.0001126963 -0.00013404971 -0.00010243272 -0.00010160646 -125.73136 0 1251000 -125.73136 -125.73136 -2.3918702e-05 -1.8960288e-05 -3.9314999e-05 -1.3480818e-05 -125.73136 0 1251100 -125.73136 -125.73136 -3.1632405e-08 -5.5372016e-08 -1.3653659e-08 -2.5871539e-08 -125.73136 0 1251180 -125.73136 -125.73136 -4.0852168e-09 -8.2419458e-09 -4.7713413e-09 7.5763675e-10 -125.73136 0 Loop time of 1.78035 on 1 procs for 1111 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 = -125.725408332 -125.731362697 -125.731362697 Force two-norm initial, final = 1.09873 2.57038e-11 Force max component initial, final = 1.03139 2.03207e-11 Final line search alpha, max atom move = 1 2.03207e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 78.56 Neigh | 0.13586 | 0.13586 | 0.13586 | 0.0 | 7.63 Comm | 0.075602 | 0.075602 | 0.075602 | 0.0 | 4.25 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.07 Other | | 0.1687 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251180 -125.63113 -125.63113 202.24886 75.687262 -42.056093 573.11541 -125.63113 0 1251200 -125.6401 -125.6401 13.926852 15.020862 -0.70893813 27.468632 -125.6401 0 1251300 -125.64161 -125.64161 -3.9912007 -4.8298688 -3.1658696 -3.9778636 -125.64161 0 1251400 -125.64164 -125.64164 0.22259326 0.38168135 0.61738996 -0.33129152 -125.64164 0 1251500 -125.64164 -125.64164 -0.049085683 -0.10082573 0.055283336 -0.10171466 -125.64164 0 1251600 -125.64164 -125.64164 0.25111767 0.20500568 0.35041231 0.19793501 -125.64164 0 1251700 -125.64164 -125.64164 0.012557884 -0.00050936101 0.03841151 -0.00022849626 -125.64164 0 1251800 -125.64164 -125.64164 -0.0038958924 0.015172494 -0.033180584 0.0063204129 -125.64164 0 1251857 -125.64164 -125.64164 0.0043969234 -0.0087607331 0.011232227 0.010719276 -125.64164 0 Loop time of 1.04063 on 1 procs for 677 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 = -125.631128312 -125.641641678 -125.641641678 Force two-norm initial, final = 1.46543 5.01366e-05 Force max component initial, final = 1.41304 2.77084e-05 Final line search alpha, max atom move = 1 2.77084e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79098 | 0.79098 | 0.79098 | 0.0 | 76.01 Neigh | 0.10375 | 0.10375 | 0.10375 | 0.0 | 9.97 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 3.90 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.1044 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251857 -125.53024 -125.53024 224.80662 44.063673 -23.615264 653.97146 -125.53024 0 1251900 -125.54261 -125.54261 8.5384152 34.225248 -28.984649 20.374647 -125.54261 0 1252000 -125.54333 -125.54333 4.2050915 -3.4570657 9.060219 7.0121211 -125.54333 0 1252100 -125.54336 -125.54336 -0.41181453 -2.2764147 0.37584439 0.66512669 -125.54336 0 1252200 -125.54336 -125.54336 0.19599054 0.17229745 0.18778338 0.22789079 -125.54336 0 1252300 -125.54336 -125.54336 0.012303223 0.015943542 0.0093917931 0.011574335 -125.54336 0 1252400 -125.54336 -125.54336 -0.00063974874 -0.00037479671 -0.001096751 -0.00044769849 -125.54336 0 1252500 -125.54336 -125.54336 -3.9298407e-05 -9.7230752e-05 4.7130324e-06 -2.5377502e-05 -125.54336 0 1252600 -125.54336 -125.54336 -1.2686526e-06 -3.432683e-07 -2.0735109e-06 -1.3891787e-06 -125.54336 0 1252700 -125.54336 -125.54336 1.9238751e-09 6.6897238e-09 -1.5689856e-09 6.5088719e-10 -125.54336 0 1252711 -125.54336 -125.54336 -3.4449598e-09 -8.4237543e-09 -8.2237484e-10 -1.0887501e-09 -125.54336 0 Loop time of 1.3877 on 1 procs for 854 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 = -125.530242369 -125.543357682 -125.543357682 Force two-norm initial, final = 1.65873 2.33256e-11 Force max component initial, final = 1.6132 2.07937e-11 Final line search alpha, max atom move = 1 2.07937e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 75.45 Neigh | 0.15912 | 0.15912 | 0.15912 | 0.0 | 11.47 Comm | 0.052386 | 0.052386 | 0.052386 | 0.0 | 3.78 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.07 Other | | 0.128 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252711 -125.43229 -125.43229 225.81215 15.599351 -10.333569 672.17067 -125.43229 0 1252800 -125.4456 -125.4456 -2.6274269 21.072231 -23.695074 -5.2594377 -125.4456 0 1252900 -125.44575 -125.44575 -1.3197262 -2.2726416 -0.32080032 -1.3657367 -125.44575 0 1253000 -125.44576 -125.44576 -0.3061971 -0.45829911 0.073291416 -0.5335836 -125.44576 0 1253100 -125.44576 -125.44576 0.11541725 -0.32916312 -0.432189 1.1076039 -125.44576 0 1253200 -125.44576 -125.44576 -0.014681536 -0.0015403486 -0.071296397 0.028792137 -125.44576 0 1253300 -125.44576 -125.44576 0.018787668 0.02264025 0.015246462 0.018476293 -125.44576 0 1253312 -125.44576 -125.44576 -0.012032201 -0.01705427 -0.0034114574 -0.015630877 -125.44576 0 Loop time of 1.08903 on 1 procs for 601 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 = -125.43228719 -125.445758999 -125.445758999 Force two-norm initial, final = 1.70044 7.03349e-05 Force max component initial, final = 1.65904 4.21232e-05 Final line search alpha, max atom move = 1 4.21232e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83773 | 0.83773 | 0.83773 | 0.0 | 76.92 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 10.42 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 3.42 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.09983 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 121 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 : 1253312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253312 -125.34251 -125.34251 213.43191 -4.6699618 -2.6785713 647.64426 -125.34251 0 1253400 -125.35443 -125.35443 -0.87583619 -4.7236724 1.5257134 0.5704504 -125.35443 0 1253500 -125.35474 -125.35474 0.24314746 0.98551832 -0.064560432 -0.1915155 -125.35474 0 1253600 -125.35474 -125.35474 -1.3136589 -1.6693541 -1.4835565 -0.78806591 -125.35474 0 1253700 -125.35475 -125.35475 -0.014125141 0.19567479 0.037760966 -0.27581118 -125.35475 0 1253800 -125.35475 -125.35475 -0.005649197 -0.016343752 -0.03066014 0.030056301 -125.35475 0 1253900 -125.35475 -125.35475 0.0078827657 -0.0069811755 0.01841253 0.012216942 -125.35475 0 1254000 -125.35475 -125.35475 0.00082194728 0.0031574402 0.0010143913 -0.0017059897 -125.35475 0 1254100 -125.35475 -125.35475 1.3804306e-05 -1.2560374e-05 0.00011085483 -5.6881534e-05 -125.35475 0 1254200 -125.35475 -125.35475 1.6674293e-09 -5.5325094e-09 4.254219e-10 1.0109375e-08 -125.35475 0 1254276 -125.35475 -125.35475 -1.7686724e-09 -2.1859193e-09 -9.9209164e-10 -2.1280063e-09 -125.35475 0 Loop time of 2.16188 on 1 procs for 964 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 = -125.342510691 -125.354745144 -125.354745144 Force two-norm initial, final = 1.63724 1.17141e-11 Force max component initial, final = 1.59946 5.40225e-12 Final line search alpha, max atom move = 1 5.40225e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 73.87 Neigh | 0.19702 | 0.19702 | 0.19702 | 0.0 | 9.11 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 5.42 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.05 Other | | 0.2495 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254276 -125.26297 -125.26297 191.82621 -16.129492 0.93498051 590.67313 -125.26297 0 1254300 -125.27197 -125.27197 16.742079 14.803063 15.010139 20.413035 -125.27197 0 1254400 -125.27313 -125.27313 1.4255087 2.7052225 0.23059109 1.3407125 -125.27313 0 1254500 -125.27316 -125.27316 -0.59862341 -0.4294325 -0.46095249 -0.90548525 -125.27316 0 1254600 -125.27317 -125.27317 -0.13822227 -0.25943015 -0.50602964 0.35079299 -125.27317 0 1254700 -125.27317 -125.27317 -0.0066367785 0.11562973 0.054647572 -0.19018764 -125.27317 0 1254800 -125.27317 -125.27317 -0.074640105 -0.062238698 -0.062028473 -0.099653145 -125.27317 0 1254900 -125.27317 -125.27317 -0.089291064 -0.13621609 0.0047346411 -0.13639174 -125.27317 0 1255000 -125.27317 -125.27317 -0.066738375 -0.068604446 -0.10536364 -0.026247039 -125.27317 0 1255100 -125.27317 -125.27317 -0.00050499003 -0.00013604407 -0.00078273613 -0.00059618987 -125.27317 0 1255200 -125.27317 -125.27317 -1.7253142e-08 3.1902937e-07 -2.4861258e-07 -1.2217622e-07 -125.27317 0 1255300 -125.27317 -125.27317 -1.0710816e-07 -4.9723639e-08 -8.7853026e-08 -1.8374781e-07 -125.27317 0 1255397 -125.27317 -125.27317 -5.8078543e-10 9.4024879e-10 -1.7868936e-09 -8.9571145e-10 -125.27317 0 Loop time of 1.894 on 1 procs for 1121 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 = -125.2629702 -125.27316557 -125.27316557 Force two-norm initial, final = 1.49375 9.35007e-12 Force max component initial, final = 1.45962 4.41781e-12 Final line search alpha, max atom move = 1 4.41781e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 76.93 Neigh | 0.19082 | 0.19082 | 0.19082 | 0.0 | 10.07 Comm | 0.062325 | 0.062325 | 0.062325 | 0.0 | 3.29 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.06 Other | | 0.1822 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 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 : 1255397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255397 -125.28865 -125.28865 -33.8208 -8.0131041 9.60952 -103.05881 -125.28865 0 1255400 -125.28868 -125.28868 11.150029 -3.1399424 -31.34149 67.931519 -125.28868 0 1255500 -125.28901 -125.28901 -0.59992434 0.16797763 0.88746153 -2.8552122 -125.28901 0 1255600 -125.28901 -125.28901 -0.054983692 -0.0086738287 -0.03184023 -0.12443702 -125.28901 0 1255700 -125.28901 -125.28901 -0.066485475 -0.089870998 -0.12813628 0.018550853 -125.28901 0 1255800 -125.28901 -125.28901 -0.05102975 -0.023096126 -0.073166817 -0.056826307 -125.28901 0 1255900 -125.28901 -125.28901 -0.0022438485 0.00071567027 -0.0021832402 -0.0052639757 -125.28901 0 1256000 -125.28901 -125.28901 -0.00036472907 -0.00061666971 4.5362225e-06 -0.00048205373 -125.28901 0 1256100 -125.28901 -125.28901 -0.00027823512 0.00026809434 -0.00079465306 -0.00030814666 -125.28901 0 1256200 -125.28901 -125.28901 -7.5528444e-07 -1.4037012e-06 -1.6419607e-06 7.7980855e-07 -125.28901 0 1256300 -125.28901 -125.28901 1.6949e-09 4.2012317e-09 5.634403e-11 8.2712431e-10 -125.28901 0 1256400 -125.28901 -125.28901 6.6031902e-10 8.0452848e-10 1.2029995e-09 -2.6570895e-11 -125.28901 0 Loop time of 1.42377 on 1 procs for 1003 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.288648039 -125.289011916 -125.289011916 Force two-norm initial, final = 0.262312 4.24269e-12 Force max component initial, final = 0.254812 2.97405e-12 Final line search alpha, max atom move = 1 2.97405e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 79.72 Neigh | 0.091891 | 0.091891 | 0.091891 | 0.0 | 6.45 Comm | 0.054285 | 0.054285 | 0.054285 | 0.0 | 3.81 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.08 Other | | 0.1412 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48627 ave 48627 max 48627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48627 Ave neighs/atom = 419.198 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 : 1256400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256400 -125.21021 -125.21021 168.90017 -20.900372 6.5236266 521.07725 -125.21021 0 1256500 -125.21807 -125.21807 -2.9142828 0.96509934 -10.136486 0.42853824 -125.21807 0 1256600 -125.21814 -125.21814 0.0098979501 -0.23269982 0.67403412 -0.41164046 -125.21814 0 1256700 -125.21814 -125.21814 0.12349992 0.24697071 0.093255089 0.030273948 -125.21814 0 1256800 -125.21814 -125.21814 0.014700012 0.032979076 0.0049923609 0.0061285982 -125.21814 0 1256900 -125.21814 -125.21814 0.0013050996 0.012255432 0.003188902 -0.011529035 -125.21814 0 1257000 -125.21814 -125.21814 0.00092161286 -0.006946327 0.0029053379 0.0068058277 -125.21814 0 1257100 -125.21814 -125.21814 0.00042443678 1.0292527e-05 0.00014956717 0.0011134507 -125.21814 0 1257200 -125.21814 -125.21814 -1.341721e-07 -8.1629686e-08 -1.7243487e-07 -1.4845175e-07 -125.21814 0 1257300 -125.21814 -125.21814 -4.9839938e-08 -2.2855763e-07 1.6391386e-07 -8.4876044e-08 -125.21814 0 1257400 -125.21814 -125.21814 -2.4477716e-09 -2.2958104e-09 -6.1301786e-09 1.082674e-09 -125.21814 0 Loop time of 2.02153 on 1 procs for 1000 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 = -125.210210258 -125.218136347 -125.218136347 Force two-norm initial, final = 1.3181 1.67776e-11 Force max component initial, final = 1.28821 1.51619e-11 Final line search alpha, max atom move = 1 1.51619e-11 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 79.57 Neigh | 0.10972 | 0.10972 | 0.10972 | 0.0 | 5.43 Comm | 0.072537 | 0.072537 | 0.072537 | 0.0 | 3.59 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.2296 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 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 : 1257400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257400 -125.15206 -125.15206 140.89419 -28.899272 6.3304817 445.25137 -125.15206 0 1257500 -125.15789 -125.15789 -2.1724805 -6.757011 -0.21101467 0.45058403 -125.15789 0 1257600 -125.15792 -125.15792 0.35131982 1.0662516 -0.89043205 0.87813993 -125.15792 0 1257700 -125.15792 -125.15792 0.35074559 0.053648021 0.76086984 0.2377189 -125.15792 0 1257800 -125.15792 -125.15792 0.061409961 0.13029665 0.043299117 0.01063412 -125.15792 0 1257900 -125.15792 -125.15792 -0.00052768494 -0.00057362279 -0.0015573503 0.00054791831 -125.15792 0 1258000 -125.15792 -125.15792 3.1672192e-05 3.3826746e-05 4.5727827e-05 1.5462003e-05 -125.15792 0 1258100 -125.15792 -125.15792 -3.0373511e-05 -4.3459139e-05 -3.1629341e-05 -1.6032053e-05 -125.15792 0 1258200 -125.15792 -125.15792 -6.4707165e-09 -1.9828102e-08 1.1921312e-08 -1.150536e-08 -125.15792 0 1258251 -125.15792 -125.15792 3.4302949e-09 6.1688397e-09 1.5645198e-09 2.5575253e-09 -125.15792 0 Loop time of 2.12748 on 1 procs for 851 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 = -125.152060248 -125.157923014 -125.157923014 Force two-norm initial, final = 1.1279 2.79534e-11 Force max component initial, final = 1.10131 1.52659e-11 Final line search alpha, max atom move = 1 1.52659e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5976 | 1.5976 | 1.5976 | 0.0 | 75.09 Neigh | 0.19047 | 0.19047 | 0.19047 | 0.0 | 8.95 Comm | 0.078714 | 0.078714 | 0.078714 | 0.0 | 3.70 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.05 Other | | 0.2595 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258251 -125.10412 -125.10412 117.60423 -26.153443 6.810866 372.15528 -125.10412 0 1258300 -125.10805 -125.10805 2.1762073 11.483247 -3.519648 -1.4349772 -125.10805 0 1258400 -125.10822 -125.10822 0.47527664 -2.5335159 -2.6973066 6.6566524 -125.10822 0 1258500 -125.10823 -125.10823 -0.60348857 -0.98217476 -0.080673984 -0.74761696 -125.10823 0 1258600 -125.10823 -125.10823 -0.015075473 -0.01070982 -0.022801394 -0.011715206 -125.10823 0 1258700 -125.10823 -125.10823 0.016919054 0.0057867782 0.012460885 0.032509499 -125.10823 0 1258800 -125.10823 -125.10823 0.0026548101 0.0068533244 0.0021186377 -0.0010075316 -125.10823 0 1258900 -125.10823 -125.10823 0.0038834356 0.00052147474 0.0036901476 0.0074386845 -125.10823 0 1259000 -125.10823 -125.10823 -0.0016216304 -0.0035021367 -0.00080183059 -0.00056092389 -125.10823 0 1259100 -125.10823 -125.10823 -4.1013677e-06 1.7138297e-05 -4.516524e-05 1.572284e-05 -125.10823 0 1259200 -125.10823 -125.10823 5.4784098e-08 -1.4263729e-08 -1.3694435e-07 3.1556037e-07 -125.10823 0 1259300 -125.10823 -125.10823 -4.4982869e-08 -3.2685772e-08 -7.0748729e-08 -3.1514107e-08 -125.10823 0 1259353 -125.10823 -125.10823 4.2462201e-09 -4.3719089e-09 2.5704966e-09 1.4540073e-08 -125.10823 0 Loop time of 1.88208 on 1 procs for 1102 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 = -125.10411583 -125.108228679 -125.108228679 Force two-norm initial, final = 0.942958 3.87495e-11 Force max component initial, final = 0.920911 3.598e-11 Final line search alpha, max atom move = 1 3.598e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 76.32 Neigh | 0.1804 | 0.1804 | 0.1804 | 0.0 | 9.59 Comm | 0.093283 | 0.093283 | 0.093283 | 0.0 | 4.96 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.06 Other | | 0.1704 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 121 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 : 1259353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259353 -125.06594 -125.06594 91.055702 -25.396012 3.8333765 294.72974 -125.06594 0 1259400 -125.06846 -125.06846 -4.9304778 -7.8166478 1.7012087 -8.6759942 -125.06846 0 1259500 -125.06859 -125.06859 -0.17118644 -0.40194171 0.051930458 -0.16354807 -125.06859 0 1259600 -125.06859 -125.06859 0.94371556 -0.12441712 -0.069181719 3.0247455 -125.06859 0 1259700 -125.06859 -125.06859 0.0010108419 0.0077647586 0.0088590373 -0.01359127 -125.06859 0 1259800 -125.06859 -125.06859 0.00014938796 0.00011564189 0.00016844065 0.00016408135 -125.06859 0 1259900 -125.06859 -125.06859 4.6280766e-06 7.7632046e-05 -1.2769937e-05 -5.0977879e-05 -125.06859 0 1260000 -125.06859 -125.06859 8.5737227e-08 3.4602935e-07 -4.3268958e-07 3.4387191e-07 -125.06859 0 1260100 -125.06859 -125.06859 5.4049693e-11 6.6220996e-09 -1.2390119e-10 -6.3360493e-09 -125.06859 0 1260200 -125.06859 -125.06859 4.101563e-09 9.5933012e-09 -5.1758196e-09 7.8872074e-09 -125.06859 0 1260207 -125.06859 -125.06859 -5.7478942e-10 -4.9133875e-10 -3.5004721e-10 -8.8298231e-10 -125.06859 0 Loop time of 1.39185 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.065939666 -125.06858864 -125.06858864 Force two-norm initial, final = 0.747851 4.56278e-12 Force max component initial, final = 0.729594 2.1858e-12 Final line search alpha, max atom move = 1 2.1858e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 77.16 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 8.59 Comm | 0.054528 | 0.054528 | 0.054528 | 0.0 | 3.92 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.07 Other | | 0.1426 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 109 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 : 1260207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260207 -125.03711 -125.03711 67.204563 -22.377522 2.6186468 221.37256 -125.03711 0 1260300 -125.03863 -125.03863 -1.3429523 0.38235414 -6.4415623 2.0303511 -125.03863 0 1260400 -125.03864 -125.03864 -0.1500846 -0.11586201 -0.31014991 -0.024241884 -125.03864 0 1260500 -125.03864 -125.03864 -0.12147462 -0.14204416 -0.25627921 0.033899526 -125.03864 0 1260600 -125.03864 -125.03864 -0.10999257 0.053913173 -0.098892316 -0.28499856 -125.03864 0 1260700 -125.03864 -125.03864 0.001618835 0.00040975098 0.0041166378 0.00033011633 -125.03864 0 1260800 -125.03864 -125.03864 3.1939541e-05 -1.4070933e-05 4.9089323e-05 6.0800232e-05 -125.03864 0 1260900 -125.03864 -125.03864 -5.2357816e-07 5.2405026e-08 -6.7698455e-06 5.146706e-06 -125.03864 0 1260981 -125.03864 -125.03864 -1.8548083e-09 -1.5616331e-09 -1.8117884e-09 -2.1910033e-09 -125.03864 0 Loop time of 1.29066 on 1 procs for 774 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 = -125.037114131 -125.038637288 -125.038637288 Force two-norm initial, final = 0.562588 1.06147e-11 Force max component initial, final = 0.548167 5.42541e-12 Final line search alpha, max atom move = 1 5.42541e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 78.62 Neigh | 0.087082 | 0.087082 | 0.087082 | 0.0 | 6.75 Comm | 0.049266 | 0.049266 | 0.049266 | 0.0 | 3.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.07 Other | | 0.1384 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1260981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260981 -125.0172 -125.0172 47.387976 -15.081396 2.8320204 154.4133 -125.0172 0 1261000 -125.01784 -125.01784 -1.8809246 -14.441412 3.0813445 5.7172933 -125.01784 0 1261100 -125.01794 -125.01794 -2.6244241 -2.0158554 -1.2394684 -4.6179486 -125.01794 0 1261200 -125.01794 -125.01794 -0.1403141 -0.055560664 -0.30735918 -0.058022456 -125.01794 0 1261300 -125.01794 -125.01794 0.11141297 -0.15765523 0.31113828 0.18075585 -125.01794 0 1261400 -125.01794 -125.01794 -0.012694602 -0.012741615 -0.012272496 -0.013069696 -125.01794 0 1261500 -125.01794 -125.01794 -0.00038999616 -0.00062945501 -0.00050949693 -3.1036546e-05 -125.01794 0 1261600 -125.01794 -125.01794 -2.0870408e-05 -0.0001365048 2.7650748e-05 4.6242826e-05 -125.01794 0 1261700 -125.01794 -125.01794 2.3915653e-06 4.4353058e-06 2.7543325e-06 -1.4942312e-08 -125.01794 0 1261800 -125.01794 -125.01794 7.6214498e-09 -5.8360105e-08 4.6784224e-08 3.444023e-08 -125.01794 0 1261828 -125.01794 -125.01794 4.9968038e-09 -7.7035419e-10 1.7563779e-08 -1.8030136e-09 -125.01794 0 Loop time of 2.02068 on 1 procs for 847 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 = -125.017199512 -125.017940491 -125.017940491 Force two-norm initial, final = 0.392157 4.56526e-11 Force max component initial, final = 0.382449 4.35082e-11 Final line search alpha, max atom move = 1 4.35082e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5408 | 1.5408 | 1.5408 | 0.0 | 76.25 Neigh | 0.18732 | 0.18732 | 0.18732 | 0.0 | 9.27 Comm | 0.095482 | 0.095482 | 0.095482 | 0.0 | 4.73 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.05 Other | | 0.1958 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1261828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261828 -125.00593 -125.00593 27.707629 -6.7165966 2.6161054 87.223379 -125.00593 0 1261900 -125.00616 -125.00616 -0.46793885 -2.4691865 -4.038993 5.104363 -125.00616 0 1262000 -125.00617 -125.00617 0.21488372 0.44089713 -0.076060476 0.27981451 -125.00617 0 1262100 -125.00617 -125.00617 0.029428144 -0.21922678 -0.020333337 0.32784455 -125.00617 0 1262200 -125.00617 -125.00617 -0.075152697 -0.091853541 -0.033325324 -0.10027923 -125.00617 0 1262300 -125.00617 -125.00617 0.010413368 0.0099589096 0.015843195 0.0054380003 -125.00617 0 1262400 -125.00617 -125.00617 0.0036525232 0.02211092 -0.0065849989 -0.0045683516 -125.00617 0 1262402 -125.00617 -125.00617 0.018084254 0.014828928 0.037298371 0.0021254645 -125.00617 0 Loop time of 1.05194 on 1 procs for 574 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 = -125.005926528 -125.006167101 -125.006167101 Force two-norm initial, final = 0.221195 0.000103303 Force max component initial, final = 0.216069 9.24036e-05 Final line search alpha, max atom move = 1 9.24036e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83505 | 0.83505 | 0.83505 | 0.0 | 79.38 Neigh | 0.064028 | 0.064028 | 0.064028 | 0.0 | 6.09 Comm | 0.039113 | 0.039113 | 0.039113 | 0.0 | 3.72 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.1129 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1262402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262402 -125.00322 -125.00322 7.1024631 -1.2287914 0.36586375 22.170317 -125.00322 0 1262500 -125.00324 -125.00324 1.6761026 1.0133834 0.84109989 3.1738245 -125.00324 0 1262600 -125.00324 -125.00324 0.01069321 0.003038552 0.014116529 0.014924548 -125.00324 0 1262700 -125.00324 -125.00324 0.00075146401 6.7038414e-05 4.0160937e-05 0.0021471927 -125.00324 0 1262800 -125.00324 -125.00324 7.7756668e-06 5.475913e-06 -6.1059757e-06 2.3957063e-05 -125.00324 0 1262900 -125.00324 -125.00324 2.857521e-07 -2.3336059e-06 -3.3474498e-06 6.538312e-06 -125.00324 0 1263000 -125.00324 -125.00324 1.1401284e-08 1.3830475e-08 1.1216729e-08 9.1566498e-09 -125.00324 0 1263100 -125.00324 -125.00324 -8.0049606e-10 1.99993e-11 -1.8299536e-09 -5.9153392e-10 -125.00324 0 Loop time of 1.20529 on 1 procs for 698 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 = -125.003221622 -125.003237119 -125.003237119 Force two-norm initial, final = 0.0560929 6.66761e-12 Force max component initial, final = 0.0549256 4.5337e-12 Final line search alpha, max atom move = 1 4.5337e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 83.46 Neigh | 0.017797 | 0.017797 | 0.017797 | 0.0 | 1.48 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 3.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.07 Other | | 0.1367 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 1263100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263100 -125.00903 -125.00903 -12.932128 3.312036 -0.2939593 -41.81446 -125.00903 0 1263200 -125.00908 -125.00908 -0.23121568 -0.40476443 -1.4830603 1.1941777 -125.00908 0 1263300 -125.00908 -125.00908 -0.065760157 0.011973498 -0.074502981 -0.13475099 -125.00908 0 1263400 -125.00908 -125.00908 0.00069504181 0.00034305329 0.0008942952 0.00084777693 -125.00908 0 1263425 -125.00908 -125.00908 -0.00035296222 -0.00059864283 -0.0016618055 0.0012015616 -125.00908 0 Loop time of 0.858539 on 1 procs for 325 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 = -125.009026837 -125.009083902 -125.009083902 Force two-norm initial, final = 0.106008 5.52254e-06 Force max component initial, final = 0.103595 4.11695e-06 Final line search alpha, max atom move = 1 4.11695e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72462 | 0.72462 | 0.72462 | 0.0 | 84.40 Neigh | 0.028946 | 0.028946 | 0.028946 | 0.0 | 3.37 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 2.36 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.05 Other | | 0.08427 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1263425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263425 -125.02335 -125.02335 -32.080725 10.18502 -2.7576735 -103.66952 -125.02335 0 1263500 -125.0237 -125.0237 -2.3316375 -2.2969537 -1.9807938 -2.7171651 -125.0237 0 1263600 -125.02371 -125.02371 -0.29042613 -0.23828515 0.13267996 -0.76567321 -125.02371 0 1263700 -125.02371 -125.02371 -0.24315806 -0.12166631 -0.17554107 -0.4322668 -125.02371 0 1263800 -125.02371 -125.02371 5.5283887e-05 -0.00029381981 0.00096224646 -0.00050257498 -125.02371 0 1263900 -125.02371 -125.02371 4.2627998e-06 -6.7968233e-06 -1.3843867e-05 3.3429089e-05 -125.02371 0 1264000 -125.02371 -125.02371 1.0097061e-07 9.4190529e-08 5.9777536e-08 1.4894375e-07 -125.02371 0 1264091 -125.02371 -125.02371 -9.1435965e-09 -2.7125095e-09 -9.2013099e-09 -1.551697e-08 -125.02371 0 Loop time of 1.03375 on 1 procs for 666 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 = -125.023354092 -125.023712525 -125.023712525 Force two-norm initial, final = 0.263346 4.55268e-11 Force max component initial, final = 0.256829 3.84414e-11 Final line search alpha, max atom move = 1 3.84414e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83059 | 0.83059 | 0.83059 | 0.0 | 80.35 Neigh | 0.062674 | 0.062674 | 0.062674 | 0.0 | 6.06 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 3.66 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.07 Other | | 0.1017 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1264091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264091 -125.04643 -125.04643 -50.608398 14.222447 -2.2228693 -163.82477 -125.04643 0 1264100 -125.04708 -125.04708 26.041283 27.463747 74.968331 -24.30823 -125.04708 0 1264200 -125.04733 -125.04733 -1.6885906 -2.1292773 -1.384253 -1.5522415 -125.04733 0 1264300 -125.04734 -125.04734 -0.25364741 -0.22034408 -0.23778793 -0.30281021 -125.04734 0 1264400 -125.04734 -125.04734 0.2895746 -0.18662018 0.49712761 0.55821637 -125.04734 0 1264473 -125.04734 -125.04734 -0.00024815918 -0.0015674141 0.00043640798 0.00038652853 -125.04734 0 Loop time of 0.63054 on 1 procs for 382 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 = -125.046428519 -125.047344711 -125.047344711 Force two-norm initial, final = 0.415679 1.42974e-05 Force max component initial, final = 0.405809 3.88185e-06 Final line search alpha, max atom move = 1 3.88185e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44549 | 0.44549 | 0.44549 | 0.0 | 70.65 Neigh | 0.10145 | 0.10145 | 0.10145 | 0.0 | 16.09 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 4.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.06 Other | | 0.0568 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1264473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264473 -125.07859 -125.07859 -69.885788 18.179754 -3.9214557 -223.91566 -125.07859 0 1264500 -125.08015 -125.08015 -1.9603285 -1.1542916 3.5536925 -8.2803863 -125.08015 0 1264600 -125.08033 -125.08033 -0.85210979 -1.5981693 -0.56719545 -0.39096459 -125.08033 0 1264700 -125.08033 -125.08033 -0.40341108 -0.39078174 -0.35154155 -0.46790995 -125.08033 0 1264800 -125.08033 -125.08033 0.041217586 0.029654183 0.035132343 0.058866233 -125.08033 0 1264900 -125.08033 -125.08033 -0.002302393 -0.0078253085 0.0020952114 -0.0011770819 -125.08033 0 1265000 -125.08033 -125.08033 -8.5570729e-05 -8.4650273e-05 -0.00015990238 -1.2159534e-05 -125.08033 0 1265100 -125.08033 -125.08033 -2.8488814e-05 -7.7125805e-05 2.6358162e-05 -3.4698799e-05 -125.08033 0 1265200 -125.08033 -125.08033 -3.3878481e-07 -3.6519823e-05 7.7252647e-05 -4.1749178e-05 -125.08033 0 1265300 -125.08033 -125.08033 -3.0107608e-10 -1.2418118e-09 4.8265183e-10 -1.4406829e-10 -125.08033 0 1265329 -125.08033 -125.08033 1.7734828e-09 1.631117e-09 6.5401431e-10 3.035317e-09 -125.08033 0 Loop time of 1.22518 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.078589389 -125.080331635 -125.080331635 Force two-norm initial, final = 0.567868 1.01822e-11 Force max component initial, final = 0.554557 7.51733e-12 Final line search alpha, max atom move = 1 7.51733e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96376 | 0.96376 | 0.96376 | 0.0 | 78.66 Neigh | 0.094161 | 0.094161 | 0.094161 | 0.0 | 7.69 Comm | 0.047496 | 0.047496 | 0.047496 | 0.0 | 3.88 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1186 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1265329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265329 -125.12026 -125.12026 -87.924011 21.791423 -4.4619136 -281.10154 -125.12026 0 1265400 -125.12303 -125.12303 -0.46802952 9.9433545 -2.6732713 -8.6741718 -125.12303 0 1265500 -125.12308 -125.12308 0.1122702 2.2553247 0.68041855 -2.5989326 -125.12308 0 1265600 -125.12309 -125.12309 -0.13639955 -0.24764702 0.23164844 -0.39320008 -125.12309 0 1265700 -125.12309 -125.12309 0.16659522 0.2420231 0.044206741 0.21355582 -125.12309 0 1265800 -125.12309 -125.12309 -0.0050901006 0.09231794 -0.24958263 0.14199438 -125.12309 0 1265882 -125.12309 -125.12309 -0.0051073582 0.00025685543 0.002447914 -0.018026844 -125.12309 0 Loop time of 0.870887 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.120257292 -125.12308565 -125.12308565 Force two-norm initial, final = 0.712795 4.59734e-05 Force max component initial, final = 0.696005 4.46342e-05 Final line search alpha, max atom move = 1 4.46342e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63105 | 0.63105 | 0.63105 | 0.0 | 72.46 Neigh | 0.12619 | 0.12619 | 0.12619 | 0.0 | 14.49 Comm | 0.034953 | 0.034953 | 0.034953 | 0.0 | 4.01 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.07795 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 126 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 : 1265882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265882 -125.1719 -125.1719 -106.76571 23.010522 -5.5003138 -337.80733 -125.1719 0 1265900 -125.17532 -125.17532 -50.945878 -42.129457 -32.107344 -78.600832 -125.17532 0 1266000 -125.17604 -125.17604 -0.61093559 -0.71210958 -2.2633024 1.1426052 -125.17604 0 1266100 -125.17607 -125.17607 0.08325819 0.067129116 0.075572323 0.10707313 -125.17607 0 1266200 -125.17607 -125.17607 0.003593325 0.021303179 -0.023995138 0.013471935 -125.17607 0 1266300 -125.17607 -125.17607 0.025164373 0.019314341 0.026346616 0.029832163 -125.17607 0 1266400 -125.17607 -125.17607 -0.00018087789 -0.0012037386 0.0015529945 -0.00089188965 -125.17607 0 1266500 -125.17607 -125.17607 -1.1600391e-06 -1.4903073e-06 -3.1442521e-06 1.1544422e-06 -125.17607 0 1266600 -125.17607 -125.17607 2.7501723e-07 -7.3513176e-07 -3.4941707e-07 1.9096005e-06 -125.17607 0 1266700 -125.17607 -125.17607 1.5926925e-09 -8.0230893e-09 4.297282e-10 1.2371439e-08 -125.17607 0 1266702 -125.17607 -125.17607 -1.3497067e-08 -1.2820103e-09 -1.6526177e-08 -2.2683014e-08 -125.17607 0 Loop time of 1.29488 on 1 procs for 820 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 = -125.171903181 -125.176071247 -125.176071247 Force two-norm initial, final = 0.856044 7.67009e-11 Force max component initial, final = 0.836134 5.61446e-11 Final line search alpha, max atom move = 1 5.61446e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99377 | 0.99377 | 0.99377 | 0.0 | 76.75 Neigh | 0.12727 | 0.12727 | 0.12727 | 0.0 | 9.83 Comm | 0.049363 | 0.049363 | 0.049363 | 0.0 | 3.81 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.07 Other | | 0.1234 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 130 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266702 -125.23384 -125.23384 -126.05563 21.26781 -5.5508008 -393.88389 -125.23384 0 1266800 -125.23954 -125.23954 -8.3196158 -27.824267 -9.5599757 12.425396 -125.23954 0 1266900 -125.2396 -125.2396 -0.25296164 -0.28829731 -0.33144146 -0.13914616 -125.2396 0 1267000 -125.2396 -125.2396 0.12353546 0.42015609 -0.07325428 0.023704579 -125.2396 0 1267100 -125.2396 -125.2396 0.042555289 -0.099529745 -0.072460118 0.29965573 -125.2396 0 1267200 -125.2396 -125.2396 -0.034865155 -0.031025717 -0.035348417 -0.03822133 -125.2396 0 1267300 -125.2396 -125.2396 -0.020746558 0.018917148 -0.0021798939 -0.078976928 -125.2396 0 1267400 -125.2396 -125.2396 -0.015127406 0.02494554 -0.066332007 -0.0039957518 -125.2396 0 1267486 -125.2396 -125.2396 -0.00146984 0.0044155816 -0.0049536501 -0.0038714515 -125.2396 0 Loop time of 1.29532 on 1 procs for 784 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 = -125.233836989 -125.239597533 -125.239597533 Force two-norm initial, final = 0.997117 1.9079e-05 Force max component initial, final = 0.974551 1.22514e-05 Final line search alpha, max atom move = 1 1.22514e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95071 | 0.95071 | 0.95071 | 0.0 | 73.40 Neigh | 0.18251 | 0.18251 | 0.18251 | 0.0 | 14.09 Comm | 0.047946 | 0.047946 | 0.047946 | 0.0 | 3.70 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1132 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 148 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267486 -125.3062 -125.3062 -143.67213 16.49049 -3.8216205 -443.68527 -125.3062 0 1267500 -125.31251 -125.31251 75.593283 79.150105 70.758483 76.871262 -125.31251 0 1267600 -125.31361 -125.31361 -9.3291347 -10.324697 7.6892955 -25.352003 -125.31361 0 1267700 -125.3137 -125.3137 1.6886048 0.045477696 2.3398949 2.6804417 -125.3137 0 1267800 -125.31371 -125.31371 -1.3630408 -0.71799011 -0.43462411 -2.9365082 -125.31371 0 1267900 -125.31371 -125.31371 -0.26432499 -0.27119023 -0.22493475 -0.29685 -125.31371 0 1268000 -125.31371 -125.31371 -0.038382689 0.10256536 0.34417407 -0.5618875 -125.31371 0 1268100 -125.31371 -125.31371 0.029800251 0.026353668 0.02897197 0.034075116 -125.31371 0 1268200 -125.31371 -125.31371 0.001934656 0.011245636 -0.0037690229 -0.0016726454 -125.31371 0 1268300 -125.31371 -125.31371 0.00057305088 -0.0049150768 0.0016402386 0.0049939908 -125.31371 0 1268400 -125.31371 -125.31371 9.7917777e-07 1.0403188e-05 8.9121394e-07 -8.3568688e-06 -125.31371 0 1268500 -125.31371 -125.31371 3.7124227e-07 5.071698e-08 -1.9168145e-06 2.9798243e-06 -125.31371 0 1268589 -125.31371 -125.31371 -2.1896987e-08 2.8046434e-09 -3.030994e-08 -3.8185664e-08 -125.31371 0 Loop time of 2.31505 on 1 procs for 1103 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 = -125.306196391 -125.313708658 -125.313708658 Force two-norm initial, final = 1.12234 1.28058e-10 Force max component initial, final = 1.09727 9.44376e-11 Final line search alpha, max atom move = 1 9.44376e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8187 | 1.8187 | 1.8187 | 0.0 | 78.56 Neigh | 0.15979 | 0.15979 | 0.15979 | 0.0 | 6.90 Comm | 0.078028 | 0.078028 | 0.078028 | 0.0 | 3.37 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.05 Other | | 0.257 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 170 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268589 -125.38858 -125.38858 -158.98442 11.582875 -2.2293108 -486.30682 -125.38858 0 1268600 -125.39594 -125.39594 -9.4784935 -12.023506 -14.688258 -1.7237162 -125.39594 0 1268700 -125.39771 -125.39771 3.9108516 -10.442931 12.054004 10.121482 -125.39771 0 1268800 -125.39776 -125.39776 -0.76394377 -0.22017052 -0.8596614 -1.2119994 -125.39776 0 1268900 -125.39776 -125.39776 -0.52780508 -0.5499751 -0.13748266 -0.89595748 -125.39776 0 1269000 -125.39776 -125.39776 0.01671519 -0.028553397 0.049041616 0.029657352 -125.39776 0 1269100 -125.39776 -125.39776 0.0056363484 0.020584432 0.011412879 -0.015088267 -125.39776 0 1269200 -125.39776 -125.39776 -0.0059935175 -0.0021029933 -0.0068245696 -0.0090529897 -125.39776 0 1269300 -125.39776 -125.39776 1.3235709e-05 1.8679428e-05 6.537054e-06 1.4490645e-05 -125.39776 0 1269303 -125.39776 -125.39776 0.00033121065 0.00034214427 0.00027586888 0.0003756188 -125.39776 0 Loop time of 2.09841 on 1 procs for 714 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 = -125.388580843 -125.397763475 -125.397763475 Force two-norm initial, final = 1.22961 1.46248e-06 Force max component initial, final = 1.20205 9.28482e-07 Final line search alpha, max atom move = 1 9.28482e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 68.54 Neigh | 0.40037 | 0.40037 | 0.40037 | 0.0 | 19.08 Comm | 0.085048 | 0.085048 | 0.085048 | 0.0 | 4.05 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.04 Other | | 0.1736 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 135 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 : 1269303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269303 -125.47917 -125.47917 -168.92412 1.0058263 4.0515732 -511.82976 -125.47917 0 1269400 -125.48951 -125.48951 16.920029 18.630086 11.879627 20.250373 -125.48951 0 1269500 -125.48961 -125.48961 -0.78816271 -1.2868394 0.28085492 -1.3585037 -125.48961 0 1269600 -125.48961 -125.48961 -0.016373342 -0.022870697 0.017204054 -0.043453383 -125.48961 0 1269700 -125.48961 -125.48961 0.04387976 -0.016723069 0.033053189 0.11530916 -125.48961 0 1269800 -125.48961 -125.48961 0.025671822 0.002400626 0.053085698 0.021529141 -125.48961 0 1269900 -125.48961 -125.48961 0.004441343 0.0039421395 0.0057152707 0.0036666187 -125.48961 0 1270000 -125.48961 -125.48961 0.027460754 0.038475789 0.015880461 0.028026013 -125.48961 0 1270100 -125.48961 -125.48961 -6.10094e-07 -1.8263926e-06 -4.6034106e-07 4.5645168e-07 -125.48961 0 1270200 -125.48961 -125.48961 -3.3928894e-08 -6.1746105e-08 -9.1256293e-09 -3.0914948e-08 -125.48961 0 1270300 -125.48961 -125.48961 1.4160267e-09 1.3035334e-09 2.5157233e-10 2.6929742e-09 -125.48961 0 1270374 -125.48961 -125.48961 -2.1792778e-09 -4.1955016e-09 1.4458786e-09 -3.7882105e-09 -125.48961 0 Loop time of 2.50944 on 1 procs for 1071 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 = -125.479171561 -125.489609212 -125.489609212 Force two-norm initial, final = 1.29413 1.45187e-11 Force max component initial, final = 1.26442 1.03574e-11 Final line search alpha, max atom move = 1 1.03574e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9918 | 1.9918 | 1.9918 | 0.0 | 79.37 Neigh | 0.18355 | 0.18355 | 0.18355 | 0.0 | 7.31 Comm | 0.084862 | 0.084862 | 0.084862 | 0.0 | 3.38 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.05 Other | | 0.2476 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270374 -125.57389 -125.57389 -174.80233 -16.935088 8.1478077 -515.61972 -125.57389 0 1270400 -125.58364 -125.58364 83.21545 90.664676 162.97856 -3.9968809 -125.58364 0 1270500 -125.58458 -125.58458 -0.55329709 2.7768856 0.65128363 -5.0880605 -125.58458 0 1270600 -125.58467 -125.58467 -0.2299359 -0.36701485 -0.44617032 0.12337748 -125.58467 0 1270700 -125.58467 -125.58467 0.12340491 -0.093672832 0.59275398 -0.12886641 -125.58467 0 1270800 -125.58467 -125.58467 0.16653135 0.035742493 0.16257673 0.30127482 -125.58467 0 1270900 -125.58467 -125.58467 -0.017204303 0.13539336 -0.0064523257 -0.18055394 -125.58467 0 1271000 -125.58467 -125.58467 0.011865197 -0.0012495612 0.019273197 0.017571955 -125.58467 0 1271100 -125.58467 -125.58467 -0.00029875609 -0.0064163558 0.00087485568 0.0046452318 -125.58467 0 1271200 -125.58467 -125.58467 -1.2993358e-05 -8.4708569e-05 -4.9122851e-05 9.4851346e-05 -125.58467 0 1271300 -125.58467 -125.58467 -5.7760636e-08 -1.1595382e-06 5.2072566e-07 4.6553063e-07 -125.58467 0 1271390 -125.58467 -125.58467 -1.0510592e-09 3.0914796e-10 -3.7268091e-09 2.6448364e-10 -125.58467 0 Loop time of 2.01915 on 1 procs for 1016 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 = -125.573890876 -125.584674381 -125.584674381 Force two-norm initial, final = 1.30462 1.22482e-11 Force max component initial, final = 1.27306 9.19657e-12 Final line search alpha, max atom move = 1 9.19657e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 74.24 Neigh | 0.21018 | 0.21018 | 0.21018 | 0.0 | 10.41 Comm | 0.073235 | 0.073235 | 0.073235 | 0.0 | 3.63 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.06 Other | | 0.2351 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271390 -125.66577 -125.66577 -168.31575 -39.725489 18.358022 -483.57979 -125.66577 0 1271400 -125.67252 -125.67252 -12.3279 143.82053 186.804 -367.60823 -125.67252 0 1271500 -125.67523 -125.67523 4.6849001 9.4867496 0.06697982 4.5009708 -125.67523 0 1271600 -125.67533 -125.67533 -9.160587 0.61993094 -20.202999 -7.8986926 -125.67533 0 1271700 -125.67533 -125.67533 -0.21375046 -0.079648367 -0.22584816 -0.33575483 -125.67533 0 1271800 -125.67533 -125.67533 -0.27801337 -0.27252746 -0.1166341 -0.44487855 -125.67533 0 1271900 -125.67533 -125.67533 0.0029863074 -0.033530244 0.012753836 0.02973533 -125.67533 0 1272000 -125.67533 -125.67533 0.018841194 0.016429263 0.050364391 -0.010270073 -125.67533 0 1272100 -125.67533 -125.67533 -0.0092521588 -0.042455132 0.022212554 -0.0075138982 -125.67533 0 1272200 -125.67533 -125.67533 -4.5583252e-05 -0.00044154037 0.0004658973 -0.00016110669 -125.67533 0 1272300 -125.67533 -125.67533 4.2628001e-08 1.3350648e-07 1.3769076e-07 -1.4331324e-07 -125.67533 0 1272400 -125.67533 -125.67533 -1.870317e-07 -2.5362926e-07 -1.7432838e-07 -1.3313746e-07 -125.67533 0 1272437 -125.67533 -125.67533 8.8979708e-10 -3.988153e-09 1.8677278e-09 4.7898165e-09 -125.67533 0 Loop time of 2.50852 on 1 procs for 1047 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 = -125.66577053 -125.675331177 -125.675331177 Force two-norm initial, final = 1.22757 1.96201e-11 Force max component initial, final = 1.19327 1.18203e-11 Final line search alpha, max atom move = 1 1.18203e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8577 | 1.8577 | 1.8577 | 0.0 | 74.05 Neigh | 0.3371 | 0.3371 | 0.3371 | 0.0 | 13.44 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 4.48 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.05 Other | | 0.1998 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 173 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272437 -125.74423 -125.74423 -140.38859 -61.803938 37.725547 -397.08739 -125.74423 0 1272500 -125.75042 -125.75042 -11.728577 -5.9064606 -4.190233 -25.089036 -125.75042 0 1272600 -125.75068 -125.75068 -0.44473151 -0.13422412 -0.47900242 -0.72096798 -125.75068 0 1272700 -125.75069 -125.75069 -0.80364788 -1.5178488 0.62914723 -1.5222421 -125.75069 0 1272800 -125.75069 -125.75069 0.089720046 0.55689094 -0.13043241 -0.15729839 -125.75069 0 1272900 -125.75069 -125.75069 -0.014848466 0.022474657 -0.061514483 -0.0055055726 -125.75069 0 1273000 -125.75069 -125.75069 -0.01429461 -0.0086106879 0.040499994 -0.074773136 -125.75069 0 1273100 -125.75069 -125.75069 -0.0045385806 -0.0066847695 -0.0013265859 -0.0056043864 -125.75069 0 1273200 -125.75069 -125.75069 5.8639364e-05 -0.0001116097 0.00025927819 2.8249601e-05 -125.75069 0 1273300 -125.75069 -125.75069 2.5820514e-07 1.9231942e-06 -2.4195454e-06 1.2709667e-06 -125.75069 0 1273400 -125.75069 -125.75069 -3.9147889e-08 -3.3640997e-08 1.5768956e-08 -9.9571625e-08 -125.75069 0 1273500 -125.75069 -125.75069 -1.8012003e-08 -2.2750587e-08 -1.096039e-08 -2.0325031e-08 -125.75069 0 1273529 -125.75069 -125.75069 -2.4274548e-09 -6.8366109e-09 -4.4072009e-09 3.9614474e-09 -125.75069 0 Loop time of 1.76367 on 1 procs for 1092 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 = -125.744228803 -125.750691225 -125.750691225 Force two-norm initial, final = 1.02028 2.27982e-11 Force max component initial, final = 0.979332 1.68535e-11 Final line search alpha, max atom move = 1 1.68535e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3539 | 1.3539 | 1.3539 | 0.0 | 76.77 Neigh | 0.15499 | 0.15499 | 0.15499 | 0.0 | 8.79 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 3.85 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.07 Other | | 0.1854 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 150 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273529 -125.79654 -125.79654 -93.004089 -82.867657 61.133954 -257.27856 -125.79654 0 1273600 -125.79914 -125.79914 -2.9374705 2.1151775 -17.910067 6.982478 -125.79914 0 1273700 -125.79922 -125.79922 -2.1017311 -5.2095572 -0.90337304 -0.19226315 -125.79922 0 1273800 -125.79922 -125.79922 0.31716474 0.74810186 -0.048748227 0.2521406 -125.79922 0 1273900 -125.79922 -125.79922 0.032326974 0.035283367 0.018566015 0.043131539 -125.79922 0 1274000 -125.79922 -125.79922 0.0028619349 -0.0010745961 0.058026315 -0.048365914 -125.79922 0 1274100 -125.79922 -125.79922 0.0022994445 0.0096848381 -0.0088117005 0.0060251959 -125.79922 0 1274200 -125.79922 -125.79922 7.7535106e-05 0.0022775122 0.0017417304 -0.0037866373 -125.79922 0 1274300 -125.79922 -125.79922 -3.1147145e-05 0.0013113032 -0.0012572159 -0.00014752872 -125.79922 0 1274386 -125.79922 -125.79922 -5.1358339e-05 -5.2176771e-05 -5.7763982e-05 -4.4134263e-05 -125.79922 0 Loop time of 1.52932 on 1 procs for 857 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 = -125.796535529 -125.799220395 -125.799220395 Force two-norm initial, final = 0.698771 2.20965e-07 Force max component initial, final = 0.634264 1.4235e-07 Final line search alpha, max atom move = 1 1.4235e-07 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 75.26 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 8.00 Comm | 0.062456 | 0.062456 | 0.062456 | 0.0 | 4.08 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.1924 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48733 ave 48733 max 48733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48733 Ave neighs/atom = 420.112 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274386 -125.81411 -125.81411 -31.063135 -99.536999 86.456302 -80.108708 -125.81411 0 1274400 -125.81435 -125.81435 1.8830526 2.1631943 2.6031211 0.88284243 -125.81435 0 1274500 -125.8144 -125.8144 0.40449312 4.316822 -0.95236658 -2.1509761 -125.8144 0 1274600 -125.8144 -125.8144 0.033753185 0.033691835 -0.059078423 0.12664614 -125.8144 0 1274700 -125.8144 -125.8144 0.0012672994 -0.2184686 0.036946905 0.1853236 -125.8144 0 1274800 -125.8144 -125.8144 0.0021068012 -0.0044177734 0.084596258 -0.073858081 -125.8144 0 1274900 -125.8144 -125.8144 -0.0030147905 -0.0042366773 0.0032128755 -0.0080205697 -125.8144 0 1275000 -125.8144 -125.8144 -0.00017436735 -0.0014438746 -0.0014836278 0.0024044004 -125.8144 0 1275100 -125.8144 -125.8144 -0.0014236035 -0.0018911643 -0.00095344663 -0.0014261997 -125.8144 0 1275200 -125.8144 -125.8144 -3.5541131e-06 -3.3332544e-06 -6.2798749e-06 -1.04921e-06 -125.8144 0 1275300 -125.8144 -125.8144 -1.8597539e-09 -1.517152e-09 -7.3664266e-09 3.3043169e-09 -125.8144 0 1275345 -125.8144 -125.8144 -3.2332253e-09 -5.8242515e-09 -3.1183105e-09 -7.57114e-10 -125.8144 0 Loop time of 1.67241 on 1 procs for 959 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 = -125.814114392 -125.814401928 -125.814401928 Force two-norm initial, final = 0.383016 2.76788e-11 Force max component initial, final = 0.245323 1.43558e-11 Final line search alpha, max atom move = 1 1.43558e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 81.37 Neigh | 0.070552 | 0.070552 | 0.070552 | 0.0 | 4.22 Comm | 0.06068 | 0.06068 | 0.06068 | 0.0 | 3.63 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.07 Other | | 0.1789 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 1275345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275345 -125.79808 -125.79808 30.00331 -105.50677 104.18324 91.333458 -125.79808 0 1275400 -125.79845 -125.79845 -2.822054 0.1953705 -4.5762641 -4.0852683 -125.79845 0 1275500 -125.79846 -125.79846 0.15748192 0.36981143 0.53488863 -0.43225431 -125.79846 0 1275600 -125.79846 -125.79846 -0.028582707 -0.07461335 0.04178036 -0.052915131 -125.79846 0 1275700 -125.79846 -125.79846 0.052636682 0.049334339 0.048837339 0.059738367 -125.79846 0 1275800 -125.79846 -125.79846 -0.00062604277 -0.02200754 -0.0061304977 0.026259909 -125.79846 0 1275900 -125.79846 -125.79846 -3.5360844e-05 0.00023648191 -0.00020492378 -0.00013764066 -125.79846 0 1276000 -125.79846 -125.79846 -7.2595193e-05 4.7610641e-05 -2.9359397e-05 -0.00023603682 -125.79846 0 1276100 -125.79846 -125.79846 8.7863728e-08 1.8982524e-06 -8.7959203e-07 -7.5506923e-07 -125.79846 0 1276200 -125.79846 -125.79846 -2.4603733e-09 -9.4874712e-10 -4.7691311e-10 -5.9554598e-09 -125.79846 0 1276295 -125.79846 -125.79846 -5.9384029e-09 -6.2926009e-09 -2.9732259e-09 -8.5493821e-09 -125.79846 0 Loop time of 1.66799 on 1 procs for 950 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 = -125.798082904 -125.798458614 -125.798458614 Force two-norm initial, final = 0.43257 2.88226e-11 Force max component initial, final = 0.260015 2.10687e-11 Final line search alpha, max atom move = 1 2.10687e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3967 | 1.3967 | 1.3967 | 0.0 | 83.73 Neigh | 0.042617 | 0.042617 | 0.042617 | 0.0 | 2.55 Comm | 0.054611 | 0.054611 | 0.054611 | 0.0 | 3.27 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.07 Other | | 0.1727 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48741 ave 48741 max 48741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48741 Ave neighs/atom = 420.181 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 : 1276295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276295 -125.75858 -125.75858 78.590213 -100.01971 110.79891 224.99144 -125.75858 0 1276300 -125.75956 -125.75956 -250.19218 -424.91219 -90.013086 -235.65126 -125.75956 0 1276400 -125.76039 -125.76039 0.52474057 -1.7507526 2.8705332 0.45444111 -125.76039 0 1276500 -125.76043 -125.76043 0.07751752 0.44721267 -0.26356384 0.048903726 -125.76043 0 1276600 -125.76043 -125.76043 0.60855822 -0.13110849 0.8820327 1.0747505 -125.76043 0 1276700 -125.76043 -125.76043 -0.039744753 0.027573642 0.085494433 -0.23230233 -125.76043 0 1276800 -125.76043 -125.76043 0.082440562 0.023575796 0.13920533 0.084540554 -125.76043 0 1276900 -125.76043 -125.76043 -0.027068215 -0.040806195 -0.020343094 -0.020055357 -125.76043 0 1277000 -125.76043 -125.76043 -3.0898025e-05 -2.0771766e-05 -5.8135388e-05 -1.378692e-05 -125.76043 0 1277076 -125.76043 -125.76043 -2.096274e-05 -0.0031593667 -0.0009835529 0.0040800314 -125.76043 0 Loop time of 1.35298 on 1 procs for 781 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 = -125.758582866 -125.760427035 -125.760427035 Force two-norm initial, final = 0.677876 1.36635e-05 Force max component initial, final = 0.55452 1.00551e-05 Final line search alpha, max atom move = 1 1.00551e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 75.60 Neigh | 0.13353 | 0.13353 | 0.13353 | 0.0 | 9.87 Comm | 0.049639 | 0.049639 | 0.049639 | 0.0 | 3.67 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.07 Other | | 0.1459 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 1277076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277076 -125.70837 -125.70837 105.61406 -88.5081 106.42074 298.92954 -125.70837 0 1277100 -125.71112 -125.71112 -9.3235759 32.012524 3.7624995 -63.745751 -125.71112 0 1277200 -125.71142 -125.71142 -0.14086985 0.80702985 -0.27137345 -0.95826595 -125.71142 0 1277300 -125.71142 -125.71142 -0.32825484 -0.39779698 -0.40439035 -0.1825772 -125.71142 0 1277400 -125.71142 -125.71142 -0.084786245 -0.36419948 0.16810057 -0.058259826 -125.71142 0 1277500 -125.71142 -125.71142 0.067865072 0.21679928 0.090425405 -0.10362947 -125.71142 0 1277600 -125.71142 -125.71142 0.00024993439 0.001050026 5.1799265e-05 -0.00035202206 -125.71142 0 1277700 -125.71142 -125.71142 4.5354597e-05 1.0366851e-05 6.6243454e-05 5.9453488e-05 -125.71142 0 1277800 -125.71142 -125.71142 -8.0795992e-07 -6.490893e-06 -6.0957737e-06 1.0162787e-05 -125.71142 0 1277900 -125.71142 -125.71142 7.8926486e-10 6.7945459e-10 2.776964e-09 -1.088624e-09 -125.71142 0 1277995 -125.71142 -125.71142 -1.1291979e-09 -1.5929795e-09 -1.0632169e-09 -7.3139748e-10 -125.71142 0 Loop time of 2.24031 on 1 procs for 919 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 = -125.708373787 -125.711423003 -125.711423003 Force two-norm initial, final = 0.82935 5.26462e-12 Force max component initial, final = 0.736894 3.92862e-12 Final line search alpha, max atom move = 1 3.92862e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6859 | 1.6859 | 1.6859 | 0.0 | 75.25 Neigh | 0.20623 | 0.20623 | 0.20623 | 0.0 | 9.21 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 6.48 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.05 Other | | 0.2016 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 98 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 : 1277995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277995 -125.65716 -125.65716 110.90167 -75.683189 96.082848 312.30535 -125.65716 0 1278000 -125.65894 -125.65894 -384.45141 -544.57701 -318.82116 -289.95606 -125.65894 0 1278100 -125.66045 -125.66045 0.30133073 3.8542568 -2.0853818 -0.86488283 -125.66045 0 1278200 -125.66047 -125.66047 -0.016601134 -0.15136328 0.18925236 -0.087692486 -125.66047 0 1278300 -125.66047 -125.66047 -0.27301717 -0.22624024 -0.25953398 -0.33327728 -125.66047 0 1278400 -125.66047 -125.66047 0.0087238425 0.017539894 0.020201459 -0.011569826 -125.66047 0 1278500 -125.66047 -125.66047 -0.00023120048 -0.00023415139 -0.00018958781 -0.00026986222 -125.66047 0 1278600 -125.66047 -125.66047 -2.3318034e-07 -7.3868541e-06 6.0624736e-06 6.2483951e-07 -125.66047 0 1278700 -125.66047 -125.66047 2.0286665e-08 2.1131802e-08 1.2838783e-08 2.688941e-08 -125.66047 0 1278796 -125.66047 -125.66047 4.413937e-09 -2.1641397e-11 3.5703693e-09 9.6930831e-09 -125.66047 0 Loop time of 1.89749 on 1 procs for 801 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 = -125.657160804 -125.660469327 -125.660469327 Force two-norm initial, final = 0.845548 2.62171e-11 Force max component initial, final = 0.770071 2.38995e-11 Final line search alpha, max atom move = 1 2.38995e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4273 | 1.4273 | 1.4273 | 0.0 | 75.22 Neigh | 0.18665 | 0.18665 | 0.18665 | 0.0 | 9.84 Comm | 0.08131 | 0.08131 | 0.08131 | 0.0 | 4.29 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.05 Other | | 0.2012 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278796 -125.61074 -125.61074 102.04831 -62.736077 80.67606 288.20493 -125.61074 0 1278800 -125.61114 -125.61114 -151.08402 -254.04636 -250.63307 51.427364 -125.61114 0 1278900 -125.61352 -125.61352 -12.952542 -13.032932 -24.428211 -1.3964832 -125.61352 0 1279000 -125.61354 -125.61354 1.3394201 2.3981839 0.21063307 1.4094434 -125.61354 0 1279100 -125.61354 -125.61354 -0.3834706 0.10625718 -0.73025163 -0.52641736 -125.61354 0 1279200 -125.61354 -125.61354 -0.059560461 -0.21449861 -0.19977002 0.23558725 -125.61354 0 1279300 -125.61354 -125.61354 0.017668754 0.029483734 0.068157993 -0.044635466 -125.61354 0 1279400 -125.61354 -125.61354 0.079653337 0.051668331 0.068863541 0.11842814 -125.61354 0 1279500 -125.61354 -125.61354 -0.0011167018 -0.064164631 0.0047704432 0.056044083 -125.61354 0 1279528 -125.61354 -125.61354 0.00013882375 -0.0013227549 -0.00077847808 0.0025177042 -125.61354 0 Loop time of 1.43773 on 1 procs for 732 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 = -125.610738478 -125.613539661 -125.613539661 Force two-norm initial, final = 0.771408 1.10287e-05 Force max component initial, final = 0.71085 6.2096e-06 Final line search alpha, max atom move = 1 6.2096e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1537 | 1.1537 | 1.1537 | 0.0 | 80.25 Neigh | 0.099306 | 0.099306 | 0.099306 | 0.0 | 6.91 Comm | 0.047335 | 0.047335 | 0.047335 | 0.0 | 3.29 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1363 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 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 : 1279528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279528 -125.57209 -125.57209 85.514782 -49.709093 63.429578 242.82386 -125.57209 0 1279600 -125.57401 -125.57401 -0.25645671 0.82271303 -7.6867527 6.0946696 -125.57401 0 1279700 -125.57407 -125.57407 2.9415322 4.7009016 2.8857538 1.2379413 -125.57407 0 1279800 -125.57408 -125.57408 0.21974516 0.063784334 0.28380643 0.31164473 -125.57408 0 1279900 -125.57408 -125.57408 0.014723001 -0.11603128 0.031283473 0.1289168 -125.57408 0 1280000 -125.57408 -125.57408 0.0011767006 0.0014082073 -0.0055720485 0.007693943 -125.57408 0 1280100 -125.57408 -125.57408 6.0149184e-05 -0.00052681152 0.00031881315 0.00038844592 -125.57408 0 1280200 -125.57408 -125.57408 6.4932245e-06 1.6287267e-05 4.4659494e-06 -1.2735433e-06 -125.57408 0 1280300 -125.57408 -125.57408 -1.7229064e-07 1.3267581e-07 -1.0808016e-07 -5.4146755e-07 -125.57408 0 1280369 -125.57408 -125.57408 4.5719761e-10 1.3489657e-09 4.2688403e-10 -4.0425694e-10 -125.57408 0 Loop time of 1.73256 on 1 procs for 841 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 = -125.57208695 -125.574077234 -125.574077234 Force two-norm initial, final = 0.645569 5.59351e-12 Force max component initial, final = 0.59908 3.32908e-12 Final line search alpha, max atom move = 1 3.32908e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 78.55 Neigh | 0.11646 | 0.11646 | 0.11646 | 0.0 | 6.72 Comm | 0.068793 | 0.068793 | 0.068793 | 0.0 | 3.97 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1852 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 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 : 1280369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280369 -125.54291 -125.54291 66.577717 -33.419765 47.378532 185.77438 -125.54291 0 1280400 -125.54398 -125.54398 -7.7645734 -22.741697 18.586215 -19.138239 -125.54398 0 1280500 -125.54407 -125.54407 -0.32314509 -0.82129351 -0.030486937 -0.11765482 -125.54407 0 1280600 -125.54407 -125.54407 -0.0088118985 0.11315746 -0.61527388 0.47568072 -125.54407 0 1280700 -125.54407 -125.54407 0.15852082 0.98264871 -0.4218556 -0.085230658 -125.54407 0 1280800 -125.54407 -125.54407 0.090170997 0.065614984 0.077869962 0.12702805 -125.54407 0 1280900 -125.54407 -125.54407 0.039875408 0.045563212 0.09055047 -0.016487457 -125.54407 0 1281000 -125.54407 -125.54407 -0.0055596019 -0.0017924652 0.0079523564 -0.022838697 -125.54407 0 1281100 -125.54407 -125.54407 -0.00073507672 0.0024879336 -0.0039960938 -0.00069706992 -125.54407 0 1281200 -125.54407 -125.54407 -1.0871689e-05 0.00016539698 -0.00068538011 0.00048736806 -125.54407 0 1281300 -125.54407 -125.54407 -1.7285481e-06 1.9708434e-06 -5.85077e-06 -1.3057177e-06 -125.54407 0 1281400 -125.54407 -125.54407 1.6046559e-08 2.5263582e-08 3.0805122e-08 -7.9290258e-09 -125.54407 0 1281460 -125.54407 -125.54407 -2.5546862e-10 -7.6740281e-10 -3.2692387e-10 3.2792083e-10 -125.54407 0 Loop time of 1.77974 on 1 procs for 1091 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 = -125.54290859 -125.5440723 -125.5440723 Force two-norm initial, final = 0.491075 2.96456e-12 Force max component initial, final = 0.458438 1.89415e-12 Final line search alpha, max atom move = 1 1.89415e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 80.84 Neigh | 0.092054 | 0.092054 | 0.092054 | 0.0 | 5.17 Comm | 0.065089 | 0.065089 | 0.065089 | 0.0 | 3.66 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.07 Other | | 0.1823 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48699 ave 48699 max 48699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48699 Ave neighs/atom = 419.819 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 : 1281460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281460 -125.52389 -125.52389 41.140323 -25.605735 28.890847 120.13586 -125.52389 0 1281500 -125.52436 -125.52436 8.5460649 25.176788 23.434762 -22.973355 -125.52436 0 1281600 -125.52439 -125.52439 -1.0351893 -0.70411406 1.5908289 -3.9922828 -125.52439 0 1281700 -125.52439 -125.52439 0.1217807 -0.18213931 0.13746302 0.41001838 -125.52439 0 1281800 -125.52439 -125.52439 0.069077365 0.096833063 0.16961242 -0.059213386 -125.52439 0 1281900 -125.52439 -125.52439 0.014041188 -0.01307462 0.083160956 -0.027962771 -125.52439 0 1282000 -125.52439 -125.52439 0.0076773957 0.017548523 0.0023096945 0.0031739702 -125.52439 0 1282025 -125.52439 -125.52439 -0.00033143905 -0.010704993 0.00097212186 0.0087385535 -125.52439 0 Loop time of 0.937787 on 1 procs for 565 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 = -125.523890503 -125.524387409 -125.524387409 Force two-norm initial, final = 0.318478 3.44717e-05 Force max component initial, final = 0.296516 2.64256e-05 Final line search alpha, max atom move = 1 2.64256e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72874 | 0.72874 | 0.72874 | 0.0 | 77.71 Neigh | 0.079865 | 0.079865 | 0.079865 | 0.0 | 8.52 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 3.71 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.09354 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 1282025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282025 -125.51539 -125.51539 19.554886 -9.6117429 13.169462 55.10694 -125.51539 0 1282100 -125.51549 -125.51549 0.65322564 3.1726357 0.29828539 -1.5112442 -125.51549 0 1282200 -125.5155 -125.5155 0.049670617 0.013286999 0.047358655 0.088366197 -125.5155 0 1282300 -125.5155 -125.5155 0.084615519 0.12396568 0.024475331 0.10540555 -125.5155 0 1282400 -125.5155 -125.5155 -0.10021125 -0.058702341 -0.062426323 -0.17950508 -125.5155 0 1282500 -125.5155 -125.5155 0.00022397975 0.0015429344 0.0026408014 -0.0035117965 -125.5155 0 1282600 -125.5155 -125.5155 4.483158e-06 -1.5247522e-05 2.2661271e-05 6.0357245e-06 -125.5155 0 1282700 -125.5155 -125.5155 1.8874065e-07 3.6687782e-07 1.6595882e-07 3.338532e-08 -125.5155 0 1282800 -125.5155 -125.5155 -5.4776415e-09 1.6377013e-08 -3.7419521e-08 4.6095827e-09 -125.5155 0 1282873 -125.5155 -125.5155 -2.9183847e-09 -1.5231582e-08 3.8872425e-09 2.5891848e-09 -125.5155 0 Loop time of 1.41393 on 1 procs for 848 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.515391387 -125.515496254 -125.515496254 Force two-norm initial, final = 0.145036 4.52751e-11 Force max component initial, final = 0.136029 3.7601e-11 Final line search alpha, max atom move = 1 3.7601e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 83.71 Neigh | 0.042131 | 0.042131 | 0.042131 | 0.0 | 2.98 Comm | 0.045527 | 0.045527 | 0.045527 | 0.0 | 3.22 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.07 Other | | 0.1415 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282873 -125.51743 -125.51743 -3.8843237 2.0666532 -2.5574143 -11.16221 -125.51743 0 1282900 -125.51743 -125.51743 -0.68754892 -0.14053504 -0.10253918 -1.8195726 -125.51743 0 1283000 -125.51743 -125.51743 -0.10425896 -0.098519648 -0.16418135 -0.050075879 -125.51743 0 1283100 -125.51743 -125.51743 -0.058577168 -0.048208037 -0.060699905 -0.066823562 -125.51743 0 1283200 -125.51743 -125.51743 0.0072376505 0.037232939 0.0045960429 -0.02011603 -125.51743 0 1283300 -125.51743 -125.51743 -0.0030070981 -0.0029546814 -0.0029675911 -0.0030990218 -125.51743 0 1283400 -125.51743 -125.51743 7.7294938e-07 5.8357382e-06 -3.5201665e-06 3.2764282e-09 -125.51743 0 1283429 -125.51743 -125.51743 -3.4344094e-08 -8.4919179e-09 -6.3007399e-09 -8.8239625e-08 -125.51743 0 Loop time of 0.754519 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.517426534 -125.517430784 -125.517430784 Force two-norm initial, final = 0.029341 2.71299e-10 Force max component initial, final = 0.027555 2.17828e-10 Final line search alpha, max atom move = 1 2.17828e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63791 | 0.63791 | 0.63791 | 0.0 | 84.55 Neigh | 0.0092497 | 0.0092497 | 0.0092497 | 0.0 | 1.23 Comm | 0.027338 | 0.027338 | 0.027338 | 0.0 | 3.62 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.08 Other | | 0.07929 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 1283429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283429 -125.53006 -125.53006 -26.337416 14.446762 -17.101175 -76.357834 -125.53006 0 1283500 -125.53025 -125.53025 -0.012918081 -0.82915076 1.4006099 -0.61021342 -125.53025 0 1283600 -125.53026 -125.53026 -0.38630795 0.35951281 -0.40012833 -1.1183083 -125.53026 0 1283700 -125.53026 -125.53026 -0.3514986 -0.054156416 -1.1411871 0.14084768 -125.53026 0 1283800 -125.53026 -125.53026 1.0515324 0.073678698 1.3474423 1.7334761 -125.53026 0 1283900 -125.53026 -125.53026 -0.0026790622 0.019088445 -0.018218537 -0.0089070948 -125.53026 0 1283930 -125.53026 -125.53026 0.0016750955 0.00067607059 -0.0025468713 0.0068960873 -125.53026 0 Loop time of 0.99427 on 1 procs for 501 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 = -125.530056169 -125.530258919 -125.530258919 Force two-norm initial, final = 0.200675 2.20132e-05 Force max component initial, final = 0.188495 1.70236e-05 Final line search alpha, max atom move = 1 1.70236e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81198 | 0.81198 | 0.81198 | 0.0 | 81.67 Neigh | 0.038638 | 0.038638 | 0.038638 | 0.0 | 3.89 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 4.01 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.1031 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 1283930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283930 -125.55314 -125.55314 -47.261863 27.274853 -33.308717 -135.75172 -125.55314 0 1284000 -125.55379 -125.55379 6.0996977 12.748072 0.3410091 5.2100122 -125.55379 0 1284100 -125.55381 -125.55381 1.5070514 2.2488545 1.2285553 1.0437445 -125.55381 0 1284200 -125.55381 -125.55381 -0.23351825 0.53299377 -0.44991994 -0.78362858 -125.55381 0 1284300 -125.55381 -125.55381 0.47415992 -0.18234317 0.49865754 1.1061654 -125.55381 0 1284400 -125.55381 -125.55381 0.0637594 0.032503105 0.13615627 0.02261882 -125.55381 0 1284500 -125.55381 -125.55381 0.077976844 0.1132649 0.087554413 0.033111222 -125.55381 0 1284600 -125.55381 -125.55381 0.019936376 0.010022158 0.035027767 0.014759202 -125.55381 0 1284700 -125.55381 -125.55381 -0.00087881775 0.0052645909 -0.0044895261 -0.0034115181 -125.55381 0 1284737 -125.55381 -125.55381 0.00010479755 6.9717004e-06 0.00025748207 4.9938883e-05 -125.55381 0 Loop time of 1.95215 on 1 procs for 807 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 = -125.553136878 -125.553806736 -125.553806736 Force two-norm initial, final = 0.359322 2.10708e-06 Force max component initial, final = 0.335086 6.35485e-07 Final line search alpha, max atom move = 1 6.35485e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5501 | 1.5501 | 1.5501 | 0.0 | 79.40 Neigh | 0.12919 | 0.12919 | 0.12919 | 0.0 | 6.62 Comm | 0.070138 | 0.070138 | 0.070138 | 0.0 | 3.59 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.05 Other | | 0.2016 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 1284737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284737 -125.58608 -125.58608 -67.067537 37.212591 -47.587678 -190.82752 -125.58608 0 1284800 -125.5874 -125.5874 -4.8292167 -9.8544434 12.192627 -16.825833 -125.5874 0 1284900 -125.58743 -125.58743 -0.31175944 0.016779986 -0.81008126 -0.14197703 -125.58743 0 1285000 -125.58743 -125.58743 0.019049756 0.026801503 0.027755555 0.0025922096 -125.58743 0 1285100 -125.58743 -125.58743 0.004596155 0.0034775512 0.011685207 -0.0013742932 -125.58743 0 1285126 -125.58743 -125.58743 0.016606578 0.0078563003 0.017886803 0.024076631 -125.58743 0 Loop time of 0.860698 on 1 procs for 389 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 = -125.586079636 -125.587432069 -125.587432069 Force two-norm initial, final = 0.505059 7.83567e-05 Force max component initial, final = 0.470968 5.94232e-05 Final line search alpha, max atom move = 1 5.94232e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57419 | 0.57419 | 0.57419 | 0.0 | 66.71 Neigh | 0.18507 | 0.18507 | 0.18507 | 0.0 | 21.50 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 3.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.05 Other | | 0.0747 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 1285126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285126 -125.62777 -125.62777 -83.36312 48.888364 -62.062253 -236.91547 -125.62777 0 1285200 -125.62985 -125.62985 3.6781823 0.76536645 -0.077023621 10.346204 -125.62985 0 1285300 -125.62991 -125.62991 0.048954156 0.95793205 -0.23968644 -0.57138314 -125.62991 0 1285400 -125.62991 -125.62991 -0.16450179 -0.099022613 0.16738738 -0.56187013 -125.62991 0 1285500 -125.62991 -125.62991 -0.0021081398 0.00083893584 0.0020449168 -0.009208272 -125.62991 0 1285590 -125.62991 -125.62991 -0.0024739372 0.00067356113 0.0018971216 -0.0099924944 -125.62991 0 Loop time of 0.800913 on 1 procs for 464 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 = -125.627774543 -125.629911484 -125.629911484 Force two-norm initial, final = 0.630077 4.28849e-05 Force max component initial, final = 0.584599 2.46577e-05 Final line search alpha, max atom move = 1 2.46577e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5596 | 0.5596 | 0.5596 | 0.0 | 69.87 Neigh | 0.13238 | 0.13238 | 0.13238 | 0.0 | 16.53 Comm | 0.032023 | 0.032023 | 0.032023 | 0.0 | 4.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.06 Other | | 0.07633 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285590 -125.67617 -125.67617 -95.159494 59.659609 -76.198138 -268.93995 -125.67617 0 1285600 -125.67807 -125.67807 -25.953106 8.1026836 68.885603 -154.8476 -125.67807 0 1285700 -125.67897 -125.67897 -10.841126 -0.68614738 -29.243601 -2.59363 -125.67897 0 1285800 -125.67898 -125.67898 -0.83045463 -0.63269502 -1.0308351 -0.82783381 -125.67898 0 1285900 -125.67898 -125.67898 -0.45077736 -0.87262303 -0.71709757 0.23738852 -125.67898 0 1286000 -125.67898 -125.67898 -0.0027804771 -0.01745947 -0.12034324 0.12946128 -125.67898 0 1286100 -125.67898 -125.67898 0.01326607 0.018444936 0.015285933 0.0060673402 -125.67898 0 1286200 -125.67898 -125.67898 -6.7538372e-05 0.00074247104 0.00028481347 -0.0012298996 -125.67898 0 1286286 -125.67898 -125.67898 0.00019026026 1.0534442e-05 -5.1285491e-05 0.00061153183 -125.67898 0 Loop time of 1.26926 on 1 procs for 696 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 = -125.676167222 -125.678981808 -125.678981808 Force two-norm initial, final = 0.720895 2.61571e-06 Force max component initial, final = 0.663455 1.50867e-06 Final line search alpha, max atom move = 1 1.50867e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95555 | 0.95555 | 0.95555 | 0.0 | 75.28 Neigh | 0.13391 | 0.13391 | 0.13391 | 0.0 | 10.55 Comm | 0.074295 | 0.074295 | 0.074295 | 0.0 | 5.85 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.1046 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286286 -125.72732 -125.72732 -97.938621 72.608718 -88.489369 -277.93521 -125.72732 0 1286300 -125.72982 -125.72982 12.672812 16.758888 -6.9505866 28.210136 -125.72982 0 1286400 -125.73036 -125.73036 -5.5400151 0.6569548 -11.611198 -5.6658019 -125.73036 0 1286500 -125.73037 -125.73037 0.076169079 0.1586011 0.40998226 -0.34007613 -125.73037 0 1286600 -125.73037 -125.73037 0.11289056 -0.051152388 0.26973192 0.12009215 -125.73037 0 1286700 -125.73037 -125.73037 -0.045260133 -0.073473968 -0.05430222 -0.0080042117 -125.73037 0 1286800 -125.73037 -125.73037 3.7953415e-05 2.8374511e-05 2.2087765e-05 6.339797e-05 -125.73037 0 1286900 -125.73037 -125.73037 3.9965701e-07 -1.1794996e-06 8.6677165e-07 1.511699e-06 -125.73037 0 1287000 -125.73037 -125.73037 -1.9248787e-09 -1.5483275e-08 8.0394816e-09 1.6691572e-09 -125.73037 0 1287062 -125.73037 -125.73037 -2.9536557e-09 -3.9325071e-09 -1.9474971e-09 -2.980963e-09 -125.73037 0 Loop time of 1.41718 on 1 procs for 776 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 = -125.727319941 -125.730370761 -125.730370761 Force two-norm initial, final = 0.757616 1.71743e-11 Force max component initial, final = 0.685453 9.69427e-12 Final line search alpha, max atom move = 1 9.69427e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 77.16 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 7.15 Comm | 0.077071 | 0.077071 | 0.077071 | 0.0 | 5.44 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1444 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 Neighbor list builds = 109 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 : 1287062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287062 -125.77448 -125.77448 -89.936673 83.55785 -97.947871 -255.42 -125.77448 0 1287100 -125.77686 -125.77686 -8.157783 16.086677 -9.485143 -31.074883 -125.77686 0 1287200 -125.77703 -125.77703 1.4721134 1.5747085 1.450978 1.3906537 -125.77703 0 1287300 -125.77704 -125.77704 -0.65161634 -1.0960086 -0.65193658 -0.20690381 -125.77704 0 1287400 -125.77704 -125.77704 -0.50840689 -0.47529006 -0.27618729 -0.77374333 -125.77704 0 1287500 -125.77704 -125.77704 -0.0039707027 -0.0082623579 -0.0024323905 -0.0012173595 -125.77704 0 1287600 -125.77704 -125.77704 -0.00031104757 -0.00026164628 -0.00018337474 -0.00048812168 -125.77704 0 1287700 -125.77704 -125.77704 -1.2738831e-05 1.5374427e-05 -3.492632e-05 -1.8664601e-05 -125.77704 0 1287800 -125.77704 -125.77704 -1.8361745e-08 4.6525861e-07 -2.8973456e-07 -2.3060928e-07 -125.77704 0 1287861 -125.77704 -125.77704 6.2738198e-08 1.0221466e-07 1.622672e-08 6.9773216e-08 -125.77704 0 Loop time of 1.34537 on 1 procs for 799 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 = -125.774483287 -125.777041114 -125.777041114 Force two-norm initial, final = 0.719537 3.09251e-10 Force max component initial, final = 0.629749 2.51902e-10 Final line search alpha, max atom move = 1 2.51902e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96283 | 0.96283 | 0.96283 | 0.0 | 71.57 Neigh | 0.18751 | 0.18751 | 0.18751 | 0.0 | 13.94 Comm | 0.076804 | 0.076804 | 0.076804 | 0.0 | 5.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1172 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287861 -125.8078 -125.8078 -60.519957 94.665128 -101.41987 -174.80513 -125.8078 0 1287900 -125.80897 -125.80897 1.9529618 2.9749031 5.3182202 -2.434238 -125.80897 0 1288000 -125.80905 -125.80905 -0.6962315 -0.14792974 -0.32969636 -1.6110684 -125.80905 0 1288100 -125.80905 -125.80905 0.21951875 0.36000994 0.20269094 0.095855378 -125.80905 0 1288200 -125.80905 -125.80905 -0.010126904 0.063416413 -0.018323058 -0.075474068 -125.80905 0 1288300 -125.80905 -125.80905 -0.021230062 0.05629201 -0.031256703 -0.088725494 -125.80905 0 1288400 -125.80905 -125.80905 -0.0027752792 -0.0096877284 -0.017155983 0.018517874 -125.80905 0 1288457 -125.80905 -125.80905 -0.0036951987 -0.00048897783 -0.0041891497 -0.0064074687 -125.80905 0 Loop time of 0.861868 on 1 procs for 596 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 = -125.807798229 -125.809050912 -125.809050912 Force two-norm initial, final = 0.559105 2.35781e-05 Force max component initial, final = 0.430882 1.57948e-05 Final line search alpha, max atom move = 1 1.57948e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66959 | 0.66959 | 0.66959 | 0.0 | 77.69 Neigh | 0.075681 | 0.075681 | 0.075681 | 0.0 | 8.78 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 3.86 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.07 Other | | 0.08256 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 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 : 1288457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288457 -125.81527 -125.81527 -9.4856595 102.04233 -96.425496 -34.073815 -125.81527 0 1288500 -125.81537 -125.81537 0.13542375 0.6158396 0.5851929 -0.79476126 -125.81537 0 1288600 -125.81537 -125.81537 0.05187144 0.13568815 0.091117929 -0.071191756 -125.81537 0 1288700 -125.81537 -125.81537 0.013143481 0.015173014 0.032529961 -0.0082725323 -125.81537 0 1288800 -125.81537 -125.81537 -0.0007082915 0.0055792832 -0.0072385958 -0.00046556188 -125.81537 0 1288900 -125.81537 -125.81537 1.0860707e-06 8.9558859e-07 1.3143314e-06 1.0482921e-06 -125.81537 0 1288919 -125.81537 -125.81537 1.8830628e-07 3.1880338e-07 3.1179945e-07 -6.5683988e-08 -125.81537 0 Loop time of 0.624772 on 1 procs for 462 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 = -125.815268166 -125.815369477 -125.815369477 Force two-norm initial, final = 0.356715 1.2504e-09 Force max component initial, final = 0.251486 7.85521e-10 Final line search alpha, max atom move = 1 7.85521e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50885 | 0.50885 | 0.50885 | 0.0 | 81.45 Neigh | 0.0299 | 0.0299 | 0.0299 | 0.0 | 4.79 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 3.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.06208 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48912 ave 48912 max 48912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48912 Ave neighs/atom = 421.655 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 : 1288919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288919 -125.78777 -125.78777 55.929376 100.42788 -82.469283 149.82953 -125.78777 0 1289000 -125.78861 -125.78861 0.39100931 1.3271357 -0.11995362 -0.034154188 -125.78861 0 1289100 -125.78862 -125.78862 0.10032895 -0.4663205 0.18667433 0.58063301 -125.78862 0 1289200 -125.78862 -125.78862 -0.16695913 0.0036913099 -0.20568005 -0.29888865 -125.78862 0 1289300 -125.78862 -125.78862 -0.18150915 -0.01643488 -0.39699894 -0.13109363 -125.78862 0 1289400 -125.78862 -125.78862 -0.0027154952 -0.033748454 -0.027547964 0.053149933 -125.78862 0 1289500 -125.78862 -125.78862 8.5280123e-05 0.0060558249 0.0065967254 -0.01239671 -125.78862 0 1289600 -125.78862 -125.78862 -0.00038799735 -0.0015081746 -0.0011708249 0.0015150074 -125.78862 0 1289700 -125.78862 -125.78862 3.8572063e-08 2.4667697e-10 3.6289215e-08 7.9180298e-08 -125.78862 0 1289776 -125.78862 -125.78862 -1.2366585e-08 5.8921249e-09 6.3876095e-08 -1.0686798e-07 -125.78862 0 Loop time of 1.195 on 1 procs for 857 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 = -125.787772177 -125.788620335 -125.788620335 Force two-norm initial, final = 0.496323 3.11912e-10 Force max component initial, final = 0.36925 2.63364e-10 Final line search alpha, max atom move = 1 2.63364e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98596 | 0.98596 | 0.98596 | 0.0 | 82.51 Neigh | 0.043849 | 0.043849 | 0.043849 | 0.0 | 3.67 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 3.65 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.1205 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289776 -125.72543 -125.72543 126.36036 88.334983 -61.077019 351.82313 -125.72543 0 1289800 -125.72923 -125.72923 13.393414 1.2966339 23.316713 15.566897 -125.72923 0 1289900 -125.72969 -125.72969 0.36765596 -0.58261848 0.54507786 1.1405085 -125.72969 0 1290000 -125.7297 -125.7297 -0.20033417 -0.22667611 -0.30825669 -0.066069704 -125.7297 0 1290100 -125.7297 -125.7297 -0.021852592 -0.093580715 -0.032481134 0.060504074 -125.7297 0 1290200 -125.7297 -125.7297 -0.06171809 0.039435667 -0.18737365 -0.037216284 -125.7297 0 1290300 -125.7297 -125.7297 0.00016349725 0.00057825002 0.0006982412 -0.00078599947 -125.7297 0 1290400 -125.7297 -125.7297 4.2856195e-05 5.7870023e-05 0.00023648106 -0.00016578249 -125.7297 0 1290500 -125.7297 -125.7297 1.2403479e-06 0.00011664714 0.00012584234 -0.00023876843 -125.7297 0 1290600 -125.7297 -125.7297 2.385914e-09 1.7605316e-09 -1.9843562e-09 7.3815668e-09 -125.7297 0 1290627 -125.7297 -125.7297 7.0688558e-09 5.1266043e-09 1.2985134e-08 3.0948287e-09 -125.7297 0 Loop time of 1.3069 on 1 procs for 851 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 = -125.725430318 -125.729700096 -125.729700096 Force two-norm initial, final = 0.928806 3.59625e-11 Force max component initial, final = 0.867177 3.2019e-11 Final line search alpha, max atom move = 1 3.2019e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 76.67 Neigh | 0.10581 | 0.10581 | 0.10581 | 0.0 | 8.10 Comm | 0.048787 | 0.048787 | 0.048787 | 0.0 | 3.73 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1491 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290627 -125.63881 -125.63881 183.57454 68.691528 -37.84557 519.87766 -125.63881 0 1290700 -125.64732 -125.64732 0.64468815 -49.58371 46.515638 5.0021356 -125.64732 0 1290800 -125.64755 -125.64755 0.21209275 -0.72897168 1.0122121 0.35303787 -125.64755 0 1290900 -125.64756 -125.64756 -0.81332904 -0.94915793 -0.52543356 -0.96539562 -125.64756 0 1291000 -125.64756 -125.64756 0.0022192357 0.01369697 0.0027389134 -0.009778176 -125.64756 0 1291053 -125.64756 -125.64756 -0.0092094709 -0.00093882408 -0.011424148 -0.01526544 -125.64756 0 Loop time of 0.701818 on 1 procs for 426 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 = -125.638806273 -125.647556455 -125.647556455 Force two-norm initial, final = 1.32924 5.35502e-05 Force max component initial, final = 1.2818 3.76344e-05 Final line search alpha, max atom move = 1 3.76344e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50357 | 0.50357 | 0.50357 | 0.0 | 71.75 Neigh | 0.10375 | 0.10375 | 0.10375 | 0.0 | 14.78 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 4.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Other | | 0.06511 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48816 ave 48816 max 48816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48816 Ave neighs/atom = 420.828 Neighbor list builds = 113 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 : 1291053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291053 -125.54221 -125.54221 212.31459 39.576878 -19.904824 617.2717 -125.54221 0 1291100 -125.55342 -125.55342 17.549692 23.530563 19.887989 9.2305259 -125.55342 0 1291200 -125.554 -125.554 -0.67944661 -0.34529911 -0.94124692 -0.7517938 -125.554 0 1291300 -125.55402 -125.55402 -1.6945745 -1.6605245 -3.1905833 -0.23261561 -125.55402 0 1291400 -125.55403 -125.55403 0.14962479 0.13889957 0.21537414 0.094600663 -125.55403 0 1291500 -125.55403 -125.55403 0.036440412 -0.0080352637 0.074527788 0.042828713 -125.55403 0 1291600 -125.55403 -125.55403 0.041808556 0.071519593 1.9663959e-05 0.05388641 -125.55403 0 1291700 -125.55403 -125.55403 0.026665642 0.012441006 0.081413086 -0.013857165 -125.55403 0 1291800 -125.55403 -125.55403 0.0055551236 -0.013626927 0.003536814 0.026755483 -125.55403 0 1291900 -125.55403 -125.55403 0.0017118948 0.0019622478 0.0023614767 0.00081195988 -125.55403 0 1292000 -125.55403 -125.55403 6.7734096e-07 5.8319668e-06 -4.2823836e-06 4.8243972e-07 -125.55403 0 1292100 -125.55403 -125.55403 3.6342077e-09 -5.1667533e-08 -7.7793042e-10 6.3348087e-08 -125.55403 0 1292200 -125.55403 -125.55403 9.7595532e-10 -1.96499e-09 1.8756733e-09 3.0171827e-09 -125.55403 0 1292210 -125.55403 -125.55403 -1.3410784e-10 4.9633179e-09 -4.6911656e-09 -6.7447578e-10 -125.55403 0 Loop time of 1.74508 on 1 procs for 1157 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 = -125.542212691 -125.554026102 -125.554026102 Force two-norm initial, final = 1.56517 1.80177e-11 Force max component initial, final = 1.52262 1.2251e-11 Final line search alpha, max atom move = 1 1.2251e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 77.94 Neigh | 0.13667 | 0.13667 | 0.13667 | 0.0 | 7.83 Comm | 0.076277 | 0.076277 | 0.076277 | 0.0 | 4.37 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.07 Other | | 0.1704 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48736 ave 48736 max 48736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48736 Ave neighs/atom = 420.138 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292210 -125.44637 -125.44637 218.81887 13.735131 -7.1574908 649.87898 -125.44637 0 1292300 -125.45888 -125.45888 -5.5136403 -5.539631 1.7667962 -12.768086 -125.45888 0 1292400 -125.45905 -125.45905 -1.382961 -2.5468507 -1.7038405 0.10180835 -125.45905 0 1292500 -125.45905 -125.45905 -0.21903082 0.78301151 -0.66487391 -0.77523005 -125.45905 0 1292600 -125.45905 -125.45905 0.29435977 0.68284242 0.095275127 0.10496177 -125.45905 0 1292700 -125.45905 -125.45905 0.052433214 0.079304291 0.026269759 0.051725593 -125.45905 0 1292800 -125.45905 -125.45905 0.14752501 -0.043176666 0.23944927 0.24630242 -125.45905 0 1292900 -125.45905 -125.45905 0.07131382 0.066802171 0.11083572 0.036303572 -125.45905 0 1293000 -125.45905 -125.45905 5.7187426e-05 0.00084573337 -6.99971e-06 -0.00066717138 -125.45905 0 1293100 -125.45905 -125.45905 -2.1350904e-07 -0.00030344917 -7.9452029e-05 0.00038226067 -125.45905 0 1293200 -125.45905 -125.45905 -3.9813341e-08 1.3960714e-07 1.2723392e-07 -3.8628108e-07 -125.45905 0 1293300 -125.45905 -125.45905 -3.0253961e-08 -4.7520452e-08 -1.5632116e-08 -2.7609315e-08 -125.45905 0 1293400 -125.45905 -125.45905 -1.4897278e-08 -2.4516657e-08 -1.4007688e-08 -6.1674899e-09 -125.45905 0 1293423 -125.45905 -125.45905 1.1477918e-10 -4.1118442e-10 8.4175829e-10 -8.6236325e-11 -125.45905 0 Loop time of 1.96749 on 1 procs for 1213 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 = -125.446366622 -125.459053572 -125.459053572 Force two-norm initial, final = 1.64388 4.19769e-12 Force max component initial, final = 1.60392 2.07858e-12 Final line search alpha, max atom move = 1 2.07858e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 78.82 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 6.88 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 5.31 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.06 Other | | 0.1755 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293423 -125.35748 -125.35748 208.24697 -5.2993593 -1.7811684 631.82145 -125.35748 0 1293500 -125.36901 -125.36901 -2.093472 3.0496303 -4.6550072 -4.6750392 -125.36901 0 1293600 -125.36928 -125.36928 -2.453649 -0.54314678 -1.6805538 -5.1372463 -125.36928 0 1293700 -125.36928 -125.36928 0.096716165 -0.57306359 0.038162714 0.82504937 -125.36928 0 1293800 -125.36928 -125.36928 0.0018707902 -0.02060772 -0.077907314 0.10412741 -125.36928 0 1293900 -125.36928 -125.36928 0.040974978 0.05017169 0.0059177929 0.066835451 -125.36928 0 1294000 -125.36928 -125.36928 0.045136362 0.098526766 -0.034609674 0.071491993 -125.36928 0 1294100 -125.36928 -125.36928 -0.0049183146 0.031254626 -0.052141742 0.0061321717 -125.36928 0 1294200 -125.36928 -125.36928 -0.0012138281 0.022578088 -0.024470183 -0.0017493897 -125.36928 0 1294300 -125.36928 -125.36928 -0.0050013555 -0.022100108 0.0021742334 0.0049218081 -125.36928 0 1294400 -125.36928 -125.36928 -0.0053911004 -0.00044532059 -0.0071948113 -0.0085331693 -125.36928 0 1294500 -125.36928 -125.36928 4.7123559e-05 0.00072282663 -0.00061107548 2.9619524e-05 -125.36928 0 1294600 -125.36928 -125.36928 -9.9255867e-09 3.2206929e-09 -1.9758598e-08 -1.3238855e-08 -125.36928 0 1294700 -125.36928 -125.36928 5.6101322e-09 5.7911687e-09 1.412625e-09 9.626603e-09 -125.36928 0 1294702 -125.36928 -125.36928 1.4944758e-09 6.0889608e-09 -7.844498e-10 -8.2108364e-10 -125.36928 0 Loop time of 1.95454 on 1 procs for 1279 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 = -125.357480757 -125.369284661 -125.369284661 Force two-norm initial, final = 1.59759 1.60632e-11 Force max component initial, final = 1.56025 1.50467e-11 Final line search alpha, max atom move = 1 1.50467e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 76.63 Neigh | 0.17522 | 0.17522 | 0.17522 | 0.0 | 8.96 Comm | 0.072199 | 0.072199 | 0.072199 | 0.0 | 3.69 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.02 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.07 Other | | 0.2076 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294702 -125.2782 -125.2782 190.29277 -17.282514 4.500212 583.66061 -125.2782 0 1294800 -125.28811 -125.28811 -24.507851 -41.163224 -24.099555 -8.2607747 -125.28811 0 1294900 -125.28819 -125.28819 -0.08566569 -0.091034768 -0.10870561 -0.057256692 -125.28819 0 1295000 -125.28819 -125.28819 -0.13074177 -0.11282738 -0.31361968 0.034221743 -125.28819 0 1295100 -125.28819 -125.28819 0.11946235 0.60005647 -0.51181781 0.2701484 -125.28819 0 1295200 -125.28819 -125.28819 0.0014633811 -0.059401892 -0.050896243 0.11468828 -125.28819 0 1295300 -125.28819 -125.28819 -0.00051582092 0.010228299 0.0075852954 -0.019361057 -125.28819 0 1295400 -125.28819 -125.28819 -0.0019470042 0.0281882 -0.012686836 -0.021342377 -125.28819 0 1295500 -125.28819 -125.28819 3.9178542e-05 2.0146477e-05 5.6939726e-05 4.0449424e-05 -125.28819 0 1295600 -125.28819 -125.28819 3.1541829e-07 2.6716606e-07 3.5519792e-07 3.238909e-07 -125.28819 0 1295700 -125.28819 -125.28819 1.7760093e-09 2.3530538e-09 1.7806703e-09 1.1943038e-09 -125.28819 0 1295735 -125.28819 -125.28819 -5.6629186e-10 -1.7478121e-09 -6.3985799e-10 6.8879451e-10 -125.28819 0 Loop time of 1.47795 on 1 procs for 1033 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 = -125.278199723 -125.288194101 -125.288194101 Force two-norm initial, final = 1.47617 7.55555e-12 Force max component initial, final = 1.44215 4.32137e-12 Final line search alpha, max atom move = 1 4.32137e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 78.33 Neigh | 0.11959 | 0.11959 | 0.11959 | 0.0 | 8.09 Comm | 0.056642 | 0.056642 | 0.056642 | 0.0 | 3.83 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.07 Other | | 0.1428 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48627 ave 48627 max 48627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48627 Ave neighs/atom = 419.198 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295735 -125.30676 -125.30676 -39.495825 -9.0516994 12.754175 -122.18995 -125.30676 0 1295800 -125.30727 -125.30727 -4.4889423 -2.7325738 -3.0110464 -7.7232066 -125.30727 0 1295900 -125.30728 -125.30728 -0.5198836 -0.80514613 -0.35228315 -0.40222151 -125.30728 0 1296000 -125.30728 -125.30728 0.12004483 0.14144079 0.23775349 -0.019059784 -125.30728 0 1296100 -125.30728 -125.30728 -0.032099321 0.050827192 0.068216295 -0.21534145 -125.30728 0 1296200 -125.30728 -125.30728 0.0050811965 -0.017139113 0.021423657 0.010959046 -125.30728 0 1296300 -125.30728 -125.30728 0.0041649702 -0.0012164345 0.00090913541 0.01280221 -125.30728 0 1296400 -125.30728 -125.30728 -0.0012745747 0.0025324876 -0.0014176795 -0.0049385322 -125.30728 0 1296500 -125.30728 -125.30728 7.1631358e-05 0.0059016275 0.0024128069 -0.0080995403 -125.30728 0 1296600 -125.30728 -125.30728 -7.5186853e-05 -0.0063360073 0.0048481476 0.0012622992 -125.30728 0 1296700 -125.30728 -125.30728 -0.00047511264 0.00032499082 -0.0030151301 0.0012648013 -125.30728 0 1296800 -125.30728 -125.30728 -0.00083830679 0.001789008 0.0028238431 -0.0071277715 -125.30728 0 1296900 -125.30728 -125.30728 -5.4092586e-06 -1.6262489e-06 -9.2274005e-06 -5.3741265e-06 -125.30728 0 1297000 -125.30728 -125.30728 -5.9168875e-09 -4.7440428e-09 -5.5509612e-09 -7.4556586e-09 -125.30728 0 1297046 -125.30728 -125.30728 -1.3919708e-09 -2.2906985e-09 -2.8446539e-09 9.5943998e-10 -125.30728 0 Loop time of 2.95909 on 1 procs for 1311 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 = -125.306758564 -125.307276836 -125.307276836 Force two-norm initial, final = 0.311302 1.29923e-11 Force max component initial, final = 0.302081 7.03161e-12 Final line search alpha, max atom move = 1 7.03161e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4037 | 2.4037 | 2.4037 | 0.0 | 81.23 Neigh | 0.045167 | 0.045167 | 0.045167 | 0.0 | 1.53 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 3.84 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.05 Other | | 0.3948 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 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 : 1297046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297046 -125.22866 -125.22866 168.32828 -22.081137 8.4666171 518.59936 -125.22866 0 1297100 -125.23615 -125.23615 -0.16440453 3.7304616 -9.0407555 4.8170803 -125.23615 0 1297200 -125.2365 -125.2365 -0.34327748 -0.38080125 -0.48037714 -0.16865406 -125.2365 0 1297300 -125.23651 -125.23651 -0.21127533 -0.27655938 0.047711291 -0.4049779 -125.23651 0 1297400 -125.23651 -125.23651 -0.24734554 -0.077968302 -0.20915906 -0.45490927 -125.23651 0 1297500 -125.23651 -125.23651 0.0018231187 0.0010483159 0.0029799307 0.0014411095 -125.23651 0 1297600 -125.23651 -125.23651 0.00022821492 -0.00024691471 0.0006362662 0.00029529328 -125.23651 0 1297700 -125.23651 -125.23651 -1.078877e-07 -1.123347e-06 -2.276989e-06 3.0766729e-06 -125.23651 0 1297710 -125.23651 -125.23651 2.2727992e-06 -4.2949328e-06 1.2121705e-05 -1.0083743e-06 -125.23651 0 Loop time of 1.78802 on 1 procs for 664 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 = -125.228656644 -125.236505887 -125.236505887 Force two-norm initial, final = 1.31184 3.20091e-08 Force max component initial, final = 1.28193 2.9977e-08 Final line search alpha, max atom move = 1 2.9977e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 72.39 Neigh | 0.28052 | 0.28052 | 0.28052 | 0.0 | 15.69 Comm | 0.079363 | 0.079363 | 0.079363 | 0.0 | 4.44 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.04 Other | | 0.1328 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297710 -125.17037 -125.17037 140.96648 -29.552784 9.4432414 443.00898 -125.17037 0 1297800 -125.17611 -125.17611 5.5401877 8.966034 2.9438035 4.7107255 -125.17611 0 1297900 -125.17619 -125.17619 -0.39128872 -0.25146577 0.93111447 -1.8535149 -125.17619 0 1298000 -125.17619 -125.17619 0.44485546 0.7323609 -0.0028294493 0.60503494 -125.17619 0 1298100 -125.17619 -125.17619 -0.15735322 -0.022080994 -0.29756131 -0.15241735 -125.17619 0 1298200 -125.17619 -125.17619 -0.083966348 -0.09382016 -0.0099077401 -0.14817114 -125.17619 0 1298300 -125.17619 -125.17619 -0.019066673 -0.023153785 0.02448017 -0.058526405 -125.17619 0 1298400 -125.17619 -125.17619 -0.056676343 -0.02582327 -0.048383452 -0.095822307 -125.17619 0 1298500 -125.17619 -125.17619 7.9733168e-05 -0.0032050249 -0.00017689718 0.0036211216 -125.17619 0 1298600 -125.17619 -125.17619 -7.5107777e-07 -5.8041174e-06 2.9788174e-06 5.7206674e-07 -125.17619 0 1298700 -125.17619 -125.17619 -3.1009553e-09 -1.9562565e-08 1.2720686e-08 -2.4609873e-09 -125.17619 0 1298748 -125.17619 -125.17619 -5.7645687e-09 -1.3479336e-08 2.8256526e-10 -4.0969357e-09 -125.17619 0 Loop time of 1.68878 on 1 procs for 1038 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 = -125.17036904 -125.176193569 -125.176193569 Force two-norm initial, final = 1.12249 3.70325e-11 Force max component initial, final = 1.09562 3.33526e-11 Final line search alpha, max atom move = 1 3.33526e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3411 | 1.3411 | 1.3411 | 0.0 | 79.41 Neigh | 0.12175 | 0.12175 | 0.12175 | 0.0 | 7.21 Comm | 0.07491 | 0.07491 | 0.07491 | 0.0 | 4.44 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1497 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298748 -125.12218 -125.12218 116.81456 -27.463574 8.0003811 369.90686 -125.12218 0 1298800 -125.12612 -125.12612 8.5489715 15.806768 2.3772885 7.4628579 -125.12612 0 1298900 -125.12627 -125.12627 -0.0084763151 0.23994742 0.34001838 -0.60539475 -125.12627 0 1299000 -125.12627 -125.12627 -0.29050717 -0.78231122 0.66229893 -0.75150923 -125.12627 0 1299100 -125.12627 -125.12627 -0.022562218 0.00068396559 -0.029648213 -0.038722405 -125.12627 0 1299200 -125.12627 -125.12627 0.00035726503 0.002610252 -0.0021477348 0.0006092779 -125.12627 0 1299300 -125.12627 -125.12627 0.00052562513 -0.004543039 9.9746559e-05 0.0060201678 -125.12627 0 1299400 -125.12627 -125.12627 8.1284821e-05 -0.00099195801 0.0019561631 -0.0007203506 -125.12627 0 1299500 -125.12627 -125.12627 -2.7465774e-06 -0.00015999756 0.00014734603 4.4118068e-06 -125.12627 0 1299596 -125.12627 -125.12627 6.3664127e-10 8.8265318e-10 6.2560399e-10 4.0166663e-10 -125.12627 0 Loop time of 1.39645 on 1 procs for 848 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 = -125.122179411 -125.126271563 -125.126271563 Force two-norm initial, final = 0.937686 4.04327e-11 Force max component initial, final = 0.915226 8.27625e-12 Final line search alpha, max atom move = 1 8.27625e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 78.96 Neigh | 0.092567 | 0.092567 | 0.092567 | 0.0 | 6.63 Comm | 0.073329 | 0.073329 | 0.073329 | 0.0 | 5.25 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.06 Other | | 0.1268 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299596 -125.08378 -125.08378 90.791331 -26.864105 5.4305787 293.80752 -125.08378 0 1299600 -125.08419 -125.08419 -161.55606 -259.17198 -273.32874 47.832532 -125.08419 0 1299700 -125.0864 -125.0864 0.036120535 -1.7451623 -1.1755027 3.0290266 -125.0864 0 1299800 -125.08642 -125.08642 0.74589974 0.78436069 0.02789569 1.4254428 -125.08642 0 1299900 -125.08642 -125.08642 -0.17864225 0.043739831 -1.3478292 0.76816258 -125.08642 0 1300000 -125.08642 -125.08642 -1.3131179 -1.3550308 -1.5441133 -1.0402096 -125.08642 0 1300100 -125.08642 -125.08642 0.21554254 0.36262478 0.37817787 -0.094175025 -125.08642 0 1300200 -125.08642 -125.08642 0.0019681054 -0.033003349 0.01293429 0.025973376 -125.08642 0 1300300 -125.08642 -125.08642 -0.0059788391 0.033671209 -0.17574433 0.1241366 -125.08642 0 1300400 -125.08642 -125.08642 0.015699102 0.017198305 0.016604824 0.013294178 -125.08642 0 1300500 -125.08642 -125.08642 -1.189417e-07 3.527418e-06 2.9507891e-06 -6.8350322e-06 -125.08642 0 1300600 -125.08642 -125.08642 -2.6313024e-09 2.4260207e-09 -4.2610939e-08 3.2291011e-08 -125.08642 0 1300700 -125.08642 -125.08642 2.9000625e-10 3.1216577e-09 -6.6822638e-10 -1.5834125e-09 -125.08642 0 1300739 -125.08642 -125.08642 1.9530808e-09 1.6807199e-09 2.7438647e-10 3.9041361e-09 -125.08642 0 Loop time of 1.73229 on 1 procs for 1143 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 = -125.083782696 -125.086419931 -125.086419931 Force two-norm initial, final = 0.745951 1.46724e-11 Force max component initial, final = 0.72721 9.66321e-12 Final line search alpha, max atom move = 1 9.66321e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 79.91 Neigh | 0.1084 | 0.1084 | 0.1084 | 0.0 | 6.26 Comm | 0.063833 | 0.063833 | 0.063833 | 0.0 | 3.68 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.02 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.07 Other | | 0.1743 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 1300739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300739 -125.05475 -125.05475 69.440494 -20.366456 5.0478889 223.64005 -125.05475 0 1300800 -125.05623 -125.05623 10.538358 8.4822204 3.9131785 19.219675 -125.05623 0 1300900 -125.05629 -125.05629 0.41146111 0.47461921 0.65914956 0.10061454 -125.05629 0 1301000 -125.05629 -125.05629 0.0028097856 -0.017770053 0.020143388 0.0060560225 -125.05629 0 1301100 -125.05629 -125.05629 0.0018498847 -0.0033933294 0.0051416339 0.0038013496 -125.05629 0 1301200 -125.05629 -125.05629 6.6383918e-06 -0.00027563821 0.00030222532 -6.6719331e-06 -125.05629 0 1301260 -125.05629 -125.05629 2.7209314e-06 8.0515766e-06 1.1382111e-06 -1.0269934e-06 -125.05629 0 Loop time of 1.16468 on 1 procs for 521 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 = -125.054753496 -125.056291356 -125.056291356 Force two-norm initial, final = 0.567716 1.05876e-07 Force max component initial, final = 0.553702 2.65623e-08 Final line search alpha, max atom move = 1 2.65623e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79707 | 0.79707 | 0.79707 | 0.0 | 68.44 Neigh | 0.24332 | 0.24332 | 0.24332 | 0.0 | 20.89 Comm | 0.048731 | 0.048731 | 0.048731 | 0.0 | 4.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.0749 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301260 -125.03474 -125.03474 47.873592 -15.115913 4.5135399 154.22315 -125.03474 0 1301300 -125.03543 -125.03543 -0.88470969 -2.5593751 -0.070684835 -0.024069184 -125.03543 0 1301400 -125.03548 -125.03548 -0.69951579 -0.58053904 -1.0945338 -0.42347454 -125.03548 0 1301500 -125.03548 -125.03548 0.53363814 0.81061732 0.62235693 0.16794016 -125.03548 0 1301600 -125.03548 -125.03548 0.014483222 0.46125323 0.10599512 -0.52379869 -125.03548 0 1301700 -125.03549 -125.03549 0.13640209 0.19567848 0.093213837 0.12031395 -125.03549 0 1301800 -125.03549 -125.03549 0.00020763838 0.00029018457 2.4536406e-06 0.00033027693 -125.03549 0 1301875 -125.03549 -125.03549 -0.00010754894 -5.1966972e-05 -0.00012979905 -0.00014088081 -125.03549 0 Loop time of 1.32618 on 1 procs for 615 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 = -125.034744353 -125.03548511 -125.03548511 Force two-norm initial, final = 0.391781 5.34696e-07 Force max component initial, final = 0.381925 3.48884e-07 Final line search alpha, max atom move = 1 3.48884e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 80.73 Neigh | 0.06682 | 0.06682 | 0.06682 | 0.0 | 5.04 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 2.70 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.05 Other | | 0.1521 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1301875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301875 -125.02345 -125.02345 27.665595 -5.912226 1.7058427 87.203169 -125.02345 0 1301900 -125.02366 -125.02366 2.8922997 1.4416256 6.6532368 0.5820368 -125.02366 0 1302000 -125.02369 -125.02369 -2.7164977 0.20743486 -5.0386014 -3.3183266 -125.02369 0 1302100 -125.02369 -125.02369 -0.036354995 -0.073111671 -0.035759535 -0.00019377791 -125.02369 0 1302200 -125.02369 -125.02369 -0.0080002627 -0.0064679564 -0.0060436905 -0.011489141 -125.02369 0 1302300 -125.02369 -125.02369 0.00029568647 0.00050468416 0.00022429245 0.00015808281 -125.02369 0 1302400 -125.02369 -125.02369 -2.2373483e-07 -2.1521999e-07 -2.0443362e-07 -2.5155087e-07 -125.02369 0 1302493 -125.02369 -125.02369 2.1021337e-09 1.9646421e-09 2.3268168e-09 2.0149422e-09 -125.02369 0 Loop time of 0.900675 on 1 procs for 618 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 = -125.023448526 -125.023687663 -125.023687663 Force two-norm initial, final = 0.220906 1.15119e-11 Force max component initial, final = 0.215989 5.76369e-12 Final line search alpha, max atom move = 1 5.76369e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71247 | 0.71247 | 0.71247 | 0.0 | 79.10 Neigh | 0.063856 | 0.063856 | 0.063856 | 0.0 | 7.09 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 3.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.08 Other | | 0.08936 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1302493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302493 -125.02082 -125.02082 6.4898896 -2.4663135 0.90556359 21.030419 -125.02082 0 1302500 -125.02083 -125.02083 -0.18588204 -0.52723323 0.39943593 -0.42984883 -125.02083 0 1302600 -125.02084 -125.02084 0.00036895046 0.0015625044 -0.0041215266 0.0036658736 -125.02084 0 1302700 -125.02084 -125.02084 -0.020250025 -0.054231193 -0.011270231 0.0047513493 -125.02084 0 1302800 -125.02084 -125.02084 0.0042033349 0.0050502274 0.0075769597 -1.718234e-05 -125.02084 0 1302900 -125.02084 -125.02084 0.00021750153 -0.00020829344 0.00058158349 0.00027921455 -125.02084 0 1303000 -125.02084 -125.02084 2.1402074e-07 4.0767503e-07 2.872726e-06 -2.6383388e-06 -125.02084 0 1303100 -125.02084 -125.02084 6.3316963e-09 -7.6091471e-09 1.3937188e-08 1.2667048e-08 -125.02084 0 1303147 -125.02084 -125.02084 7.6855768e-10 5.9338176e-10 6.9911497e-10 1.0131763e-09 -125.02084 0 Loop time of 0.894395 on 1 procs for 654 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 = -125.020824889 -125.020839189 -125.020839189 Force two-norm initial, final = 0.0535614 5.41982e-12 Force max component initial, final = 0.0520942 2.50973e-12 Final line search alpha, max atom move = 1 2.50973e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75776 | 0.75776 | 0.75776 | 0.0 | 84.72 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 1.38 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 3.56 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.09167 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 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 : 1303147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303147 -125.02678 -125.02678 -12.406336 5.3467403 -0.48967113 -42.076077 -125.02678 0 1303200 -125.02683 -125.02683 -0.16873103 0.47776452 -0.55875751 -0.42520011 -125.02683 0 1303300 -125.02684 -125.02684 0.12379277 0.43514708 -0.13689456 0.073125778 -125.02684 0 1303400 -125.02684 -125.02684 -0.030845584 -0.031250978 -0.15587474 0.094588964 -125.02684 0 1303500 -125.02684 -125.02684 -0.01574198 -0.022600238 -0.31752569 0.29289998 -125.02684 0 1303600 -125.02684 -125.02684 0.004675639 0.022042296 -0.0021858183 -0.0058295607 -125.02684 0 1303700 -125.02684 -125.02684 -4.5846393e-05 1.5858342e-05 -4.2305517e-05 -0.00011109201 -125.02684 0 1303800 -125.02684 -125.02684 -1.3252197e-06 -1.1968432e-06 -5.1568465e-06 2.3780307e-06 -125.02684 0 1303900 -125.02684 -125.02684 2.051717e-08 2.3050341e-08 5.8757456e-08 -2.0256287e-08 -125.02684 0 1304000 -125.02684 -125.02684 7.4715256e-10 7.9986488e-10 1.1983935e-09 2.4319936e-10 -125.02684 0 1304029 -125.02684 -125.02684 -7.825999e-10 -1.536938e-09 -2.2533197e-09 1.442458e-09 -125.02684 0 Loop time of 1.43785 on 1 procs for 882 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 = -125.026777005 -125.026835635 -125.026835635 Force two-norm initial, final = 0.107218 8.3606e-12 Force max component initial, final = 0.104229 5.58157e-12 Final line search alpha, max atom move = 1 5.58157e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 82.55 Neigh | 0.061823 | 0.061823 | 0.061823 | 0.0 | 4.30 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 3.19 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.06 Other | | 0.1421 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1304029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304029 -125.04135 -125.04135 -32.091729 10.735737 -2.3923825 -104.61854 -125.04135 0 1304100 -125.04169 -125.04169 -1.5776457 2.0766365 -6.1272612 -0.68231222 -125.04169 0 1304200 -125.04171 -125.04171 0.049878824 -1.5885276 -0.15185699 1.8900211 -125.04171 0 1304300 -125.04171 -125.04171 0.061973307 0.022442484 -0.034218758 0.19769619 -125.04171 0 1304400 -125.04171 -125.04171 -0.32428737 -0.71234718 -0.14862444 -0.11189049 -125.04171 0 1304500 -125.04171 -125.04171 9.410265e-05 0.0009064962 -0.00040035162 -0.00022383662 -125.04171 0 1304600 -125.04171 -125.04171 2.2270115e-05 4.7058751e-05 3.9427351e-05 -1.9675757e-05 -125.04171 0 1304700 -125.04171 -125.04171 1.4075329e-08 4.8279911e-08 -1.0064212e-08 4.0102888e-09 -125.04171 0 1304800 -125.04171 -125.04171 1.1669409e-08 1.3230582e-08 1.1773826e-08 1.0003821e-08 -125.04171 0 1304844 -125.04171 -125.04171 -6.2311899e-10 -5.4619696e-09 -8.6317769e-10 4.4557903e-09 -125.04171 0 Loop time of 1.27923 on 1 procs for 815 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 = -125.041346103 -125.041711792 -125.041711792 Force two-norm initial, final = 0.265841 2.03519e-11 Force max component initial, final = 0.259144 1.35278e-11 Final line search alpha, max atom move = 1 1.35278e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96995 | 0.96995 | 0.96995 | 0.0 | 75.82 Neigh | 0.14393 | 0.14393 | 0.14393 | 0.0 | 11.25 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 3.61 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.1181 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304844 -125.06477 -125.06477 -51.559908 14.387273 -3.9868747 -165.08012 -125.06477 0 1304900 -125.06566 -125.06566 -13.521224 -27.754599 8.5444144 -21.353486 -125.06566 0 1305000 -125.0657 -125.0657 0.41763486 0.84084225 0.59755859 -0.18549625 -125.0657 0 1305100 -125.0657 -125.0657 0.13742036 0.21708765 0.12073019 0.074443227 -125.0657 0 1305200 -125.0657 -125.0657 0.021101617 0.17520022 0.72591901 -0.83781438 -125.0657 0 1305300 -125.0657 -125.0657 -0.090238643 -0.11032109 -0.081291173 -0.079103666 -125.0657 0 1305400 -125.0657 -125.0657 -9.1995504e-06 0.0002244765 -0.00016851816 -8.3556989e-05 -125.0657 0 1305500 -125.0657 -125.0657 2.827221e-08 -1.5303876e-06 -9.9300886e-07 2.6082131e-06 -125.0657 0 1305600 -125.0657 -125.0657 -9.2881313e-08 -6.05817e-08 -5.6752882e-08 -1.6130936e-07 -125.0657 0 1305682 -125.0657 -125.0657 8.8531698e-09 6.3555267e-09 6.6008592e-09 1.3603124e-08 -125.0657 0 Loop time of 1.19478 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.064769108 -125.065701139 -125.065701139 Force two-norm initial, final = 0.418951 4.5459e-11 Force max component initial, final = 0.408861 3.36913e-11 Final line search alpha, max atom move = 1 3.36913e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95836 | 0.95836 | 0.95836 | 0.0 | 80.21 Neigh | 0.069907 | 0.069907 | 0.069907 | 0.0 | 5.85 Comm | 0.045355 | 0.045355 | 0.045355 | 0.0 | 3.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.08 Other | | 0.1201 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1305682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305682 -125.09735 -125.09735 -69.668553 18.844926 -3.3203256 -224.53026 -125.09735 0 1305700 -125.09883 -125.09883 -14.173744 -5.4288099 1.3695052 -38.461926 -125.09883 0 1305800 -125.0991 -125.0991 1.6767901 -1.1138309 -4.2061257 10.350327 -125.0991 0 1305900 -125.09911 -125.09911 -0.056930297 0.013691006 -0.16763561 -0.016846292 -125.09911 0 1306000 -125.09911 -125.09911 0.10236406 0.23214037 -0.00054321986 0.075495046 -125.09911 0 1306100 -125.09911 -125.09911 -3.9650395e-05 -0.0074350195 0.010642986 -0.0033269174 -125.09911 0 1306200 -125.09911 -125.09911 0.0075575067 0.0019270149 0.011336946 0.0094085587 -125.09911 0 1306300 -125.09911 -125.09911 -4.248725e-06 7.4967632e-05 0.00018263896 -0.00027035277 -125.09911 0 1306400 -125.09911 -125.09911 -1.0053154e-06 6.5037225e-09 -1.8129303e-06 -1.2095195e-06 -125.09911 0 1306500 -125.09911 -125.09911 2.5539102e-09 4.4288894e-09 7.7343586e-09 -4.5015173e-09 -125.09911 0 1306565 -125.09911 -125.09911 -2.8419939e-09 1.6694363e-09 -5.4312042e-09 -4.7642139e-09 -125.09911 0 Loop time of 1.93261 on 1 procs for 883 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 = -125.097353018 -125.099111957 -125.099111957 Force two-norm initial, final = 0.569563 1.94925e-11 Force max component initial, final = 0.555999 1.3446e-11 Final line search alpha, max atom move = 1 1.3446e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4986 | 1.4986 | 1.4986 | 0.0 | 77.54 Neigh | 0.12039 | 0.12039 | 0.12039 | 0.0 | 6.23 Comm | 0.055048 | 0.055048 | 0.055048 | 0.0 | 2.85 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.06 Other | | 0.2572 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306565 -125.13945 -125.13945 -90.135266 21.101476 -7.5477877 -283.95949 -125.13945 0 1306600 -125.14212 -125.14212 -6.3056016 10.481813 -36.038065 6.6394473 -125.14212 0 1306700 -125.14231 -125.14231 0.023216645 0.24734918 -0.084422626 -0.093276619 -125.14231 0 1306800 -125.14231 -125.14231 0.36113009 1.1024126 -0.073017438 0.053995081 -125.14231 0 1306900 -125.14231 -125.14231 0.049561139 -0.12258505 0.32264981 -0.051381342 -125.14231 0 1307000 -125.14231 -125.14231 0.021379163 0.053471739 0.036172008 -0.025506258 -125.14231 0 1307100 -125.14231 -125.14231 -0.0063026198 -0.020938686 -0.022792588 0.024823415 -125.14231 0 1307200 -125.14231 -125.14231 0.001379798 0.0018030886 0.0013699321 0.00096637314 -125.14231 0 1307300 -125.14231 -125.14231 -0.00014402664 -0.00040841346 0.00011588929 -0.00013955576 -125.14231 0 1307400 -125.14231 -125.14231 -2.5865327e-08 -2.6842154e-07 -6.0362232e-08 2.5118779e-07 -125.14231 0 1307466 -125.14231 -125.14231 -1.8416411e-09 -2.5019945e-09 -1.307239e-09 -1.7156898e-09 -125.14231 0 Loop time of 1.81891 on 1 procs for 901 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 = -125.139449405 -125.142312174 -125.142312174 Force two-norm initial, final = 0.719865 9.61914e-12 Force max component initial, final = 0.702982 6.1918e-12 Final line search alpha, max atom move = 1 6.1918e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 70.18 Neigh | 0.28337 | 0.28337 | 0.28337 | 0.0 | 15.58 Comm | 0.064924 | 0.064924 | 0.064924 | 0.0 | 3.57 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.193 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 100 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 : 1307466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307466 -125.19152 -125.19152 -106.78963 24.449591 -6.702452 -338.11604 -125.19152 0 1307500 -125.19544 -125.19544 -32.136876 -7.5115891 -45.592078 -43.306961 -125.19544 0 1307600 -125.1957 -125.1957 6.4328051 4.7385322 8.0870278 6.4728553 -125.1957 0 1307700 -125.19571 -125.19571 -0.68494664 -1.2446628 -1.053635 0.24345781 -125.19571 0 1307800 -125.19571 -125.19571 0.13239346 0.04492298 0.09047311 0.26178429 -125.19571 0 1307900 -125.19571 -125.19571 0.013298688 0.015213288 0.013848831 0.010833945 -125.19571 0 1308000 -125.19571 -125.19571 1.0019877e-05 7.6770444e-06 2.1472348e-05 9.1023998e-07 -125.19571 0 1308100 -125.19571 -125.19571 2.7170308e-07 5.7453029e-07 -2.8538233e-06 3.0944022e-06 -125.19571 0 1308162 -125.19571 -125.19571 -7.459297e-09 1.25732e-07 -1.1004636e-07 -3.8063539e-08 -125.19571 0 Loop time of 1.06436 on 1 procs for 696 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 = -125.191523267 -125.195708656 -125.195708656 Force two-norm initial, final = 0.857126 4.33485e-10 Force max component initial, final = 0.836778 3.11029e-10 Final line search alpha, max atom move = 1 3.11029e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79152 | 0.79152 | 0.79152 | 0.0 | 74.37 Neigh | 0.12467 | 0.12467 | 0.12467 | 0.0 | 11.71 Comm | 0.039789 | 0.039789 | 0.039789 | 0.0 | 3.74 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.07 Other | | 0.1075 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48575 ave 48575 max 48575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48575 Ave neighs/atom = 418.75 Neighbor list builds = 113 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 : 1308162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308162 -125.25379 -125.25379 -126.19356 21.926948 -7.3022728 -393.20535 -125.25379 0 1308200 -125.25921 -125.25921 -7.929542 -11.083696 -18.29603 5.5910995 -125.25921 0 1308300 -125.25952 -125.25952 0.63094735 -2.077812 4.8045227 -0.83386857 -125.25952 0 1308400 -125.25955 -125.25955 0.78042426 2.1124639 0.16290148 0.065907432 -125.25955 0 1308500 -125.25955 -125.25955 0.27684948 0.65900105 0.079304823 0.09224257 -125.25955 0 1308600 -125.25955 -125.25955 -0.11682721 0.0036233017 0.0031746206 -0.35727956 -125.25955 0 1308700 -125.25955 -125.25955 0.025504473 0.026270845 0.012540484 0.03770209 -125.25955 0 1308800 -125.25955 -125.25955 -0.0085700394 -0.01054892 -0.0094542761 -0.0057069224 -125.25955 0 1308900 -125.25955 -125.25955 9.9030394e-05 0.0016981806 0.0014107913 -0.0028118808 -125.25955 0 1308998 -125.25955 -125.25955 2.2368893e-08 1.4138764e-07 -1.1228524e-07 3.8004283e-08 -125.25955 0 Loop time of 1.79033 on 1 procs for 836 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 = -125.253790931 -125.259545733 -125.259545733 Force two-norm initial, final = 0.995569 1.8269e-09 Force max component initial, final = 0.972736 4.25004e-10 Final line search alpha, max atom move = 1 4.25004e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 78.51 Neigh | 0.14038 | 0.14038 | 0.14038 | 0.0 | 7.84 Comm | 0.071233 | 0.071233 | 0.071233 | 0.0 | 3.98 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.05 Other | | 0.1721 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 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 : 1308998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308998 -125.32623 -125.32623 -142.78005 18.996459 -6.3908759 -440.94574 -125.32623 0 1309000 -125.32659 -125.32659 -47.747724 -65.803942 -65.852406 -11.586824 -125.32659 0 1309100 -125.33358 -125.33358 7.1264837 17.610653 -2.2567103 6.0255088 -125.33358 0 1309200 -125.33367 -125.33367 0.023199801 -0.14808211 0.11227638 0.10540513 -125.33367 0 1309300 -125.33367 -125.33367 -0.6223571 -0.57158638 -0.51630901 -0.7791759 -125.33367 0 1309400 -125.33368 -125.33368 -0.043742742 0.48702029 -0.51931323 -0.098935278 -125.33368 0 1309500 -125.33368 -125.33368 0.013157116 0.011375715 0.023190963 0.0049046692 -125.33368 0 1309600 -125.33368 -125.33368 0.0028588361 0.010609321 -0.020329128 0.018296315 -125.33368 0 1309700 -125.33368 -125.33368 0.0010551301 0.00083981255 0.00060219922 0.0017233785 -125.33368 0 1309800 -125.33368 -125.33368 -4.4286645e-08 -5.9344249e-07 -1.1136488e-06 1.5742314e-06 -125.33368 0 1309900 -125.33368 -125.33368 -1.0820452e-08 3.3181848e-08 1.4549121e-08 -8.0192324e-08 -125.33368 0 1309964 -125.33368 -125.33368 7.3713764e-10 9.5216727e-10 4.6182326e-10 7.9742239e-10 -125.33368 0 Loop time of 1.62745 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.326228265 -125.333676085 -125.333676085 Force two-norm initial, final = 1.11574 4.19101e-12 Force max component initial, final = 1.09034 2.35306e-12 Final line search alpha, max atom move = 1 2.35306e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 76.71 Neigh | 0.14696 | 0.14696 | 0.14696 | 0.0 | 9.03 Comm | 0.062859 | 0.062859 | 0.062859 | 0.0 | 3.86 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.07 Other | | 0.1678 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 146 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 : 1309964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309964 -125.40806 -125.40806 -158.51416 12.043687 -6.1592584 -481.42691 -125.40806 0 1310000 -125.41623 -125.41623 -5.3003278 4.7515233 -16.653253 -3.9992539 -125.41623 0 1310100 -125.41702 -125.41702 -1.9048655 -1.9089283 0.28441105 -4.0900792 -125.41702 0 1310200 -125.41705 -125.41705 0.02813009 -0.022572448 0.1178486 -0.010885884 -125.41705 0 1310300 -125.41706 -125.41706 -0.16852269 -0.10776303 -0.35483443 -0.042970607 -125.41706 0 1310400 -125.41706 -125.41706 -0.0020077194 -0.0032397328 -0.023377892 0.020594467 -125.41706 0 1310405 -125.41706 -125.41706 0.010028526 0.013540897 0.011362161 0.0051825207 -125.41706 0 Loop time of 0.996668 on 1 procs for 441 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 = -125.408064624 -125.417056284 -125.417056284 Force two-norm initial, final = 1.2173 7.06169e-05 Force max component initial, final = 1.18983 3.3444e-05 Final line search alpha, max atom move = 1 3.3444e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65156 | 0.65156 | 0.65156 | 0.0 | 65.37 Neigh | 0.19664 | 0.19664 | 0.19664 | 0.0 | 19.73 Comm | 0.052779 | 0.052779 | 0.052779 | 0.0 | 5.30 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.05 Other | | 0.09502 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 172 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310405 -125.49694 -125.49694 -166.31302 2.4760675 -1.3633908 -500.05174 -125.49694 0 1310500 -125.50661 -125.50661 15.133223 -2.9353534 23.714823 24.6202 -125.50661 0 1310600 -125.50688 -125.50688 0.27443565 1.2066692 0.18362239 -0.56698462 -125.50688 0 1310700 -125.50689 -125.50689 0.08417086 0.75761515 -0.30132359 -0.20377898 -125.50689 0 1310800 -125.50689 -125.50689 0.38819683 0.21479428 0.49510764 0.45468858 -125.50689 0 1310900 -125.50689 -125.50689 0.031828242 0.02121395 0.06148227 0.012788508 -125.50689 0 1311000 -125.50689 -125.50689 0.0037501002 0.0024340165 -0.001100726 0.0099170101 -125.50689 0 1311100 -125.50689 -125.50689 0.0034190552 0.0053864116 0.0080075735 -0.0031368194 -125.50689 0 1311200 -125.50689 -125.50689 1.7843027e-05 -1.7354455e-05 4.5424609e-05 2.5458926e-05 -125.50689 0 1311233 -125.50689 -125.50689 -7.2209018e-07 -8.3593092e-06 -5.3800488e-06 1.1573087e-05 -125.50689 0 Loop time of 1.60895 on 1 procs for 828 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 = -125.496938225 -125.506891711 -125.506891711 Force two-norm initial, final = 1.26433 6.71539e-08 Force max component initial, final = 1.23518 2.85884e-08 Final line search alpha, max atom move = 1 2.85884e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 70.88 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 15.37 Comm | 0.056567 | 0.056567 | 0.056567 | 0.0 | 3.52 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.1636 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 208 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 : 1311233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311233 -125.58799 -125.58799 -167.20904 -13.898913 5.9886684 -493.71688 -125.58799 0 1311300 -125.59754 -125.59754 -1.5660859 1.1223049 -3.6250048 -2.1955579 -125.59754 0 1311400 -125.59786 -125.59786 -2.2381355 -3.0075214 -1.1811307 -2.5257544 -125.59786 0 1311500 -125.59787 -125.59787 0.13579922 -0.26058506 1.0328819 -0.36489916 -125.59787 0 1311600 -125.59787 -125.59787 -0.12333813 -0.10327681 0.076780682 -0.34351827 -125.59787 0 1311700 -125.59787 -125.59787 -0.0014923154 -0.0019172553 0.00013369677 -0.0026933877 -125.59787 0 1311800 -125.59787 -125.59787 -0.0015218862 -0.0011267612 -0.0041722934 0.00073339587 -125.59787 0 1311900 -125.59787 -125.59787 -0.00025533676 -0.0001960032 -1.1475859e-05 -0.00055853123 -125.59787 0 1312000 -125.59787 -125.59787 -4.3000423e-09 -1.4298868e-07 -1.9753495e-07 3.276235e-07 -125.59787 0 1312082 -125.59787 -125.59787 1.2472259e-09 1.9302767e-09 9.9855437e-10 8.1284653e-10 -125.59787 0 Loop time of 1.45733 on 1 procs for 849 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 = -125.587986942 -125.597866863 -125.597866863 Force two-norm initial, final = 1.24902 9.32529e-12 Force max component initial, final = 1.21885 4.76218e-12 Final line search alpha, max atom move = 1 4.76218e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 73.37 Neigh | 0.19861 | 0.19861 | 0.19861 | 0.0 | 13.63 Comm | 0.052151 | 0.052151 | 0.052151 | 0.0 | 3.58 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.1362 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312082 -125.67325 -125.67325 -154.97743 -34.9615 16.464202 -446.43498 -125.67325 0 1312100 -125.68015 -125.68015 -1.1441348 7.5078404 2.6597053 -13.59995 -125.68015 0 1312200 -125.68132 -125.68132 -8.3917589 -1.2400732 -7.2871389 -16.648065 -125.68132 0 1312300 -125.6814 -125.6814 0.17861572 0.46140971 0.36239117 -0.28795372 -125.6814 0 1312400 -125.68141 -125.68141 -0.17658805 0.067323226 0.063399717 -0.66048708 -125.68141 0 1312500 -125.68141 -125.68141 0.13682349 0.070533213 0.017292268 0.322645 -125.68141 0 1312600 -125.68141 -125.68141 0.006994795 0.024877158 0.0060767981 -0.0099695709 -125.68141 0 1312700 -125.68141 -125.68141 -0.0012873094 -0.00046766131 -0.0017907014 -0.0016035655 -125.68141 0 1312800 -125.68141 -125.68141 1.6488322e-06 -0.00025600479 0.00033915934 -7.8208054e-05 -125.68141 0 1312900 -125.68141 -125.68141 9.4288102e-09 7.7103094e-09 1.6110787e-08 4.4653344e-09 -125.68141 0 1312965 -125.68141 -125.68141 3.213176e-09 2.2374769e-09 3.5788941e-09 3.823157e-09 -125.68141 0 Loop time of 1.37717 on 1 procs for 883 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 = -125.673250114 -125.681407302 -125.681407302 Force two-norm initial, final = 1.13311 1.48179e-11 Force max component initial, final = 1.10153 9.43406e-12 Final line search alpha, max atom move = 1 9.43406e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 75.07 Neigh | 0.14722 | 0.14722 | 0.14722 | 0.0 | 10.69 Comm | 0.053287 | 0.053287 | 0.053287 | 0.0 | 3.87 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.07 Other | | 0.1417 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 146 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 : 1312965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312965 -125.74134 -125.74134 -121.67809 -55.396494 35.089098 -344.72687 -125.74134 0 1313000 -125.74567 -125.74567 -23.858485 -19.178089 -52.269941 -0.12742442 -125.74567 0 1313100 -125.74611 -125.74611 0.98974813 4.9330851 -2.3945091 0.43066843 -125.74611 0 1313200 -125.74615 -125.74615 0.19787894 0.43044566 -0.24854914 0.4117403 -125.74615 0 1313300 -125.74615 -125.74615 -0.20767719 -0.27536861 -0.17235288 -0.17531009 -125.74615 0 1313400 -125.74615 -125.74615 0.081623384 0.061623443 0.077718819 0.10552789 -125.74615 0 1313500 -125.74615 -125.74615 0.026667384 0.091513649 -0.035260084 0.023748586 -125.74615 0 1313600 -125.74615 -125.74615 0.00063856493 0.0055235532 0.001924179 -0.0055320375 -125.74615 0 1313700 -125.74615 -125.74615 -7.3158553e-05 -5.9559491e-05 -3.4039435e-05 -0.00012587673 -125.74615 0 1313800 -125.74615 -125.74615 -3.3549548e-05 -2.7857897e-05 -3.9922716e-05 -3.286803e-05 -125.74615 0 1313900 -125.74615 -125.74615 -4.562899e-09 1.3829793e-07 -1.3576181e-07 -1.6224825e-08 -125.74615 0 1313976 -125.74615 -125.74615 -4.5895995e-09 7.3724248e-09 -7.5757126e-09 -1.3565511e-08 -125.74615 0 Loop time of 1.78032 on 1 procs for 1011 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 = -125.741339051 -125.746149856 -125.746149856 Force two-norm initial, final = 0.886963 4.36531e-11 Force max component initial, final = 0.850169 3.34582e-11 Final line search alpha, max atom move = 1 3.34582e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 77.70 Neigh | 0.16604 | 0.16604 | 0.16604 | 0.0 | 9.33 Comm | 0.075047 | 0.075047 | 0.075047 | 0.0 | 4.22 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1547 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313976 -125.78008 -125.78008 -69.604381 -76.106366 58.581904 -191.28868 -125.78008 0 1314000 -125.78135 -125.78135 -3.7795753 -34.493177 29.864361 -6.7099104 -125.78135 0 1314100 -125.78151 -125.78151 -2.2455911 -5.6093131 3.3897113 -4.5171714 -125.78151 0 1314200 -125.78152 -125.78152 -0.12587837 0.25868577 -0.20869189 -0.42762899 -125.78152 0 1314300 -125.78152 -125.78152 -0.25811123 -0.17837071 -0.12404916 -0.47191381 -125.78152 0 1314400 -125.78152 -125.78152 0.077773186 0.11248219 -0.0075731397 0.12841051 -125.78152 0 1314500 -125.78152 -125.78152 -0.16447638 -0.44126333 0.0055159666 -0.057681791 -125.78152 0 1314600 -125.78152 -125.78152 -0.057026523 0.01276063 -0.067178394 -0.11666181 -125.78152 0 1314700 -125.78152 -125.78152 -0.0017965225 0.010685339 -0.0015541999 -0.014520706 -125.78152 0 1314800 -125.78152 -125.78152 -0.00024285176 -0.0081795576 0.0055594607 0.0018915416 -125.78152 0 1314900 -125.78152 -125.78152 -4.755336e-07 -3.3856203e-06 -3.5286923e-06 5.4877118e-06 -125.78152 0 1315000 -125.78152 -125.78152 6.4452849e-06 1.3089172e-05 3.2033772e-07 5.9263446e-06 -125.78152 0 1315100 -125.78152 -125.78152 -4.6047943e-09 3.4302137e-08 -1.0483725e-07 5.6720733e-08 -125.78152 0 1315141 -125.78152 -125.78152 -3.098129e-09 -1.3833815e-08 -6.5065443e-09 1.1045972e-08 -125.78152 0 Loop time of 2.73455 on 1 procs for 1165 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 = -125.78007761 -125.781521423 -125.781521423 Force two-norm initial, final = 0.538726 4.79015e-11 Force max component initial, final = 0.471593 3.41012e-11 Final line search alpha, max atom move = 1 3.41012e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.065 | 2.065 | 2.065 | 0.0 | 75.52 Neigh | 0.21735 | 0.21735 | 0.21735 | 0.0 | 7.95 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 3.97 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.05 Other | | 0.3419 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315141 -125.78349 -125.78349 -4.9925377 -89.022449 80.486561 -6.4417243 -125.78349 0 1315200 -125.78353 -125.78353 -0.10096214 -0.06558062 0.13561364 -0.37291943 -125.78353 0 1315300 -125.78353 -125.78353 0.12728567 0.19396248 0.047649656 0.14024487 -125.78353 0 1315400 -125.78353 -125.78353 0.01966932 0.034777762 -0.021994882 0.04622508 -125.78353 0 1315500 -125.78353 -125.78353 0.055026927 -0.019529692 0.12185884 0.062751631 -125.78353 0 1315600 -125.78353 -125.78353 -1.1163931e-05 -1.1561533e-05 -1.4096244e-05 -7.8340158e-06 -125.78353 0 1315700 -125.78353 -125.78353 -7.5823655e-06 -1.0552562e-05 -4.9648712e-06 -7.2296628e-06 -125.78353 0 1315800 -125.78353 -125.78353 -3.0712139e-08 -6.378042e-08 -8.5754948e-09 -1.9780503e-08 -125.78353 0 1315900 -125.78353 -125.78353 1.9988617e-08 2.5684148e-08 2.0647879e-08 1.3633822e-08 -125.78353 0 1315966 -125.78353 -125.78353 -1.670126e-10 9.7701975e-10 -7.7013703e-10 -7.0792052e-10 -125.78353 0 Loop time of 1.2074 on 1 procs for 825 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 = -125.783492849 -125.783528148 -125.783528148 Force two-norm initial, final = 0.296277 4.56483e-12 Force max component initial, final = 0.21943 2.4086e-12 Final line search alpha, max atom move = 1 2.4086e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 85.72 Neigh | 0.0049071 | 0.0049071 | 0.0049071 | 0.0 | 0.41 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 3.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.07 Other | | 0.1248 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 1315966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315966 -125.75586 -125.75586 51.668176 -95.961335 94.336422 156.62944 -125.75586 0 1316000 -125.75673 -125.75673 -13.408909 -12.138568 -18.896412 -9.1917475 -125.75673 0 1316100 -125.7568 -125.7568 -0.1884914 -1.6140046 0.75373448 0.29479588 -125.7568 0 1316200 -125.7568 -125.7568 0.041369636 0.075485686 0.036021588 0.012601634 -125.7568 0 1316300 -125.7568 -125.7568 0.10390037 0.20494479 0.10355472 0.0032015797 -125.7568 0 1316400 -125.7568 -125.7568 -0.0024768239 -0.0008523378 0.0042863563 -0.01086449 -125.7568 0 1316500 -125.7568 -125.7568 -0.0081675118 -0.016235814 0.0051589871 -0.013425709 -125.7568 0 1316558 -125.7568 -125.7568 -0.00011203909 8.3697977e-05 -0.0009201709 0.00050035566 -125.7568 0 Loop time of 0.879515 on 1 procs for 592 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 = -125.755858702 -125.756802532 -125.756802532 Force two-norm initial, final = 0.517004 2.64646e-06 Force max component initial, final = 0.386068 2.26802e-06 Final line search alpha, max atom move = 1 2.26802e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69783 | 0.69783 | 0.69783 | 0.0 | 79.34 Neigh | 0.059048 | 0.059048 | 0.059048 | 0.0 | 6.71 Comm | 0.033371 | 0.033371 | 0.033371 | 0.0 | 3.79 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.0885 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 1316558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316558 -125.70895 -125.70895 93.392333 -88.56481 98.868784 269.87303 -125.70895 0 1316600 -125.71142 -125.71142 -0.42964994 -1.1948227 -1.8678728 1.7737457 -125.71142 0 1316700 -125.71156 -125.71156 -1.5361351 -1.3775011 -1.0505755 -2.1803287 -125.71156 0 1316800 -125.71157 -125.71157 -0.10114506 -0.030764244 -0.33250324 0.059832295 -125.71157 0 1316900 -125.71157 -125.71157 0.045235437 -0.093661289 0.41554679 -0.18617919 -125.71157 0 1317000 -125.71157 -125.71157 -0.14783799 -0.094773788 -0.052366012 -0.29637416 -125.71157 0 1317100 -125.71157 -125.71157 -0.026194638 -0.029998124 0.030091714 -0.078677503 -125.71157 0 1317200 -125.71157 -125.71157 0.022981977 0.027485003 0.054079432 -0.012618504 -125.71157 0 1317300 -125.71157 -125.71157 -0.013462929 -0.0092602745 -0.017102292 -0.014026221 -125.71157 0 1317400 -125.71157 -125.71157 -0.021457445 -0.018411041 -0.038899398 -0.0070618951 -125.71157 0 1317500 -125.71157 -125.71157 -0.00029491366 -0.00080987102 0.0036005643 -0.0036754342 -125.71157 0 1317600 -125.71157 -125.71157 0.0087905346 0.011716131 0.0051781388 0.0094773339 -125.71157 0 1317700 -125.71157 -125.71157 -0.00096862816 -0.00095688307 -0.0026460972 0.00069709581 -125.71157 0 1317800 -125.71157 -125.71157 -1.2690272e-06 -1.4089923e-06 -1.5639005e-06 -8.3418898e-07 -125.71157 0 1317900 -125.71157 -125.71157 -3.2743778e-10 -1.3220182e-09 -1.0486606e-09 1.3883655e-09 -125.71157 0 1317982 -125.71157 -125.71157 -6.6572697e-10 -6.385032e-10 -9.5283333e-10 -4.0584437e-10 -125.71157 0 Loop time of 2.22079 on 1 procs for 1424 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 = -125.708951554 -125.711572137 -125.711572137 Force two-norm initial, final = 0.757565 3.24574e-12 Force max component initial, final = 0.665284 2.34916e-12 Final line search alpha, max atom move = 1 2.34916e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8198 | 1.8198 | 1.8198 | 0.0 | 81.94 Neigh | 0.095461 | 0.095461 | 0.095461 | 0.0 | 4.30 Comm | 0.094785 | 0.094785 | 0.094785 | 0.0 | 4.27 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.02 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.07 Other | | 0.2088 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 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 : 1317982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317982 -125.65494 -125.65494 113.46498 -80.658877 94.857222 326.1966 -125.65494 0 1318000 -125.6581 -125.6581 30.67147 -52.708515 65.80993 78.912994 -125.6581 0 1318100 -125.65852 -125.65852 -0.31952929 -1.392178 0.2264196 0.20717054 -125.65852 0 1318200 -125.65855 -125.65855 -0.067013802 -0.92861732 0.64012627 0.087449641 -125.65855 0 1318300 -125.65855 -125.65855 0.014118564 0.082890027 -0.032073406 -0.0084609281 -125.65855 0 1318400 -125.65855 -125.65855 -0.0031329573 0.17426212 -0.032506931 -0.15115406 -125.65855 0 1318500 -125.65855 -125.65855 0.060458654 0.1018641 -0.080535736 0.16004759 -125.65855 0 1318600 -125.65855 -125.65855 0.0063674248 -0.0050667828 0.042186127 -0.01801707 -125.65855 0 1318700 -125.65855 -125.65855 0.0065674455 -0.0085598627 -0.0055049365 0.033767136 -125.65855 0 1318800 -125.65855 -125.65855 -0.00029275193 -6.472795e-05 -0.00039077418 -0.00042275364 -125.65855 0 1318900 -125.65855 -125.65855 1.5000519e-06 4.3439398e-06 9.1704093e-07 -7.6082484e-07 -125.65855 0 1319000 -125.65855 -125.65855 -4.8538324e-08 -3.3969671e-07 -2.727984e-07 4.6688014e-07 -125.65855 0 1319064 -125.65855 -125.65855 3.8064319e-10 -6.0401991e-10 -8.133062e-10 2.5592557e-09 -125.65855 0 Loop time of 2.05701 on 1 procs for 1082 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 = -125.654939728 -125.658550735 -125.658550735 Force two-norm initial, final = 0.880519 7.50726e-12 Force max component initial, final = 0.804327 6.31015e-12 Final line search alpha, max atom move = 1 6.31015e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7289 | 1.7289 | 1.7289 | 0.0 | 84.05 Neigh | 0.058803 | 0.058803 | 0.058803 | 0.0 | 2.86 Comm | 0.076038 | 0.076038 | 0.076038 | 0.0 | 3.70 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.06 Other | | 0.1917 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319064 -125.6021 -125.6021 116.06436 -67.72443 82.847204 333.07032 -125.6021 0 1319100 -125.60548 -125.60548 4.499644 43.391476 -0.77915369 -29.11339 -125.60548 0 1319200 -125.60573 -125.60573 -0.59266563 -1.1557182 -17.822398 17.200119 -125.60573 0 1319300 -125.60574 -125.60574 -0.66441115 -0.49561785 -0.62715208 -0.87046353 -125.60574 0 1319400 -125.60574 -125.60574 0.019271293 0.022496132 0.0058275362 0.029490211 -125.60574 0 1319500 -125.60574 -125.60574 0.00018523021 0.0012570866 -0.0011228042 0.00042140828 -125.60574 0 1319600 -125.60574 -125.60574 9.8704943e-05 5.2802246e-05 0.00036976398 -0.00012645139 -125.60574 0 1319655 -125.60574 -125.60574 -9.327576e-06 -7.4228908e-06 -1.260866e-05 -7.9511771e-06 -125.60574 0 Loop time of 1.07414 on 1 procs for 591 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 = -125.602103436 -125.605739747 -125.605739747 Force two-norm initial, final = 0.88245 5.02489e-08 Force max component initial, final = 0.821515 3.11065e-08 Final line search alpha, max atom move = 1 3.11065e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76559 | 0.76559 | 0.76559 | 0.0 | 71.27 Neigh | 0.16325 | 0.16325 | 0.16325 | 0.0 | 15.20 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 4.22 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.09911 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319655 -125.5553 -125.5553 102.58502 -57.461207 68.866862 296.34942 -125.5553 0 1319700 -125.55812 -125.55812 2.8031975 16.757364 3.0341803 -11.381952 -125.55812 0 1319800 -125.55822 -125.55822 0.3099465 0.34982447 0.29694327 0.28307177 -125.55822 0 1319900 -125.55823 -125.55823 0.46174646 -0.074976344 1.1030366 0.35717909 -125.55823 0 1320000 -125.55823 -125.55823 0.022083886 0.0081458292 0.013308961 0.044796868 -125.55823 0 1320100 -125.55823 -125.55823 -0.0031196832 -0.019120656 -0.0090730537 0.01883466 -125.55823 0 1320200 -125.55823 -125.55823 0.029906273 0.014626952 0.051559415 0.023532452 -125.55823 0 1320300 -125.55823 -125.55823 -0.014410258 -0.007615556 -0.017205123 -0.018410094 -125.55823 0 1320400 -125.55823 -125.55823 -0.0020687464 -0.034147088 -0.0013351458 0.029275995 -125.55823 0 1320500 -125.55823 -125.55823 0.00024511256 0.0003579907 0.00032101072 5.6336265e-05 -125.55823 0 1320600 -125.55823 -125.55823 5.4173452e-09 1.6262444e-07 1.3956238e-07 -2.8593479e-07 -125.55823 0 1320700 -125.55823 -125.55823 1.9120481e-08 1.0848929e-08 2.4070307e-08 2.2442208e-08 -125.55823 0 1320800 -125.55823 -125.55823 -2.2542792e-09 -2.811171e-08 -1.0824107e-08 3.217298e-08 -125.55823 0 1320858 -125.55823 -125.55823 -3.8086228e-09 -8.9688003e-09 -2.1731372e-09 -2.839308e-10 -125.55823 0 Loop time of 1.94618 on 1 procs for 1203 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 = -125.555297704 -125.558227882 -125.558227882 Force two-norm initial, final = 0.781714 2.28733e-11 Force max component initial, final = 0.731168 2.21363e-11 Final line search alpha, max atom move = 1 2.21363e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 80.42 Neigh | 0.094542 | 0.094542 | 0.094542 | 0.0 | 4.86 Comm | 0.074412 | 0.074412 | 0.074412 | 0.0 | 3.82 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.07 Other | | 0.2103 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320858 -125.51681 -125.51681 86.555281 -43.632159 55.13954 248.15846 -125.51681 0 1320900 -125.51872 -125.51872 5.580072 -5.1919258 17.726618 4.2055235 -125.51872 0 1321000 -125.51885 -125.51885 0.080429501 -0.18324732 -0.35666467 0.78120049 -125.51885 0 1321100 -125.51885 -125.51885 -0.0033859186 -0.01663672 0.034194585 -0.027715621 -125.51885 0 1321200 -125.51885 -125.51885 0.0019628864 0.035298896 -0.015366022 -0.014044215 -125.51885 0 1321300 -125.51885 -125.51885 -0.0011444021 -0.0012217041 -0.0021041891 -0.00010731321 -125.51885 0 1321400 -125.51885 -125.51885 2.6231271e-05 -9.1247314e-05 0.00015576611 1.4175022e-05 -125.51885 0 1321500 -125.51885 -125.51885 4.1770929e-06 5.670454e-06 6.0543811e-06 8.0644366e-07 -125.51885 0 1321600 -125.51885 -125.51885 1.7353032e-08 9.0229756e-10 2.5765219e-08 2.5391579e-08 -125.51885 0 1321700 -125.51885 -125.51885 -6.9997173e-10 -4.230133e-10 -3.9408638e-12 -1.672961e-09 -125.51885 0 1321720 -125.51885 -125.51885 3.7967001e-09 -5.3687121e-09 1.6740798e-08 1.8014304e-11 -125.51885 0 Loop time of 1.47194 on 1 procs for 862 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 = -125.516813413 -125.518850498 -125.518850498 Force two-norm initial, final = 0.651099 4.39903e-11 Force max component initial, final = 0.612438 4.13237e-11 Final line search alpha, max atom move = 1 4.13237e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 80.60 Neigh | 0.081252 | 0.081252 | 0.081252 | 0.0 | 5.52 Comm | 0.05339 | 0.05339 | 0.05339 | 0.0 | 3.63 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.07 Other | | 0.1497 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321720 -125.48797 -125.48797 65.745969 -32.016579 40.772716 188.48177 -125.48797 0 1321800 -125.48913 -125.48913 -0.63737655 -0.61304755 -0.41931562 -0.87976648 -125.48913 0 1321900 -125.48915 -125.48915 -0.087194796 -0.44539517 0.37255038 -0.1887396 -125.48915 0 1322000 -125.48915 -125.48915 0.023332951 0.11475187 0.12491493 -0.16966795 -125.48915 0 1322100 -125.48915 -125.48915 0.00048604374 -0.011368545 -0.0012194559 0.014046132 -125.48915 0 1322200 -125.48915 -125.48915 0.00043050527 0.0067625153 0.0017392627 -0.0072102623 -125.48915 0 1322300 -125.48915 -125.48915 5.4353685e-05 3.4849548e-05 1.386472e-06 0.00012682504 -125.48915 0 1322400 -125.48915 -125.48915 -1.0168831e-05 -1.1756977e-05 -9.4608318e-06 -9.2886835e-06 -125.48915 0 1322433 -125.48915 -125.48915 -1.679405e-07 1.1601302e-05 9.945188e-06 -2.2050312e-05 -125.48915 0 Loop time of 1.20511 on 1 procs for 713 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 = -125.487973798 -125.489149227 -125.489149227 Force two-norm initial, final = 0.49335 6.63083e-08 Force max component initial, final = 0.465272 5.4431e-08 Final line search alpha, max atom move = 1 5.4431e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93471 | 0.93471 | 0.93471 | 0.0 | 77.56 Neigh | 0.096217 | 0.096217 | 0.096217 | 0.0 | 7.98 Comm | 0.042974 | 0.042974 | 0.042974 | 0.0 | 3.57 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.07 Other | | 0.1302 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 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 : 1322433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322433 -125.46932 -125.46932 40.553029 -23.734801 24.80207 120.59182 -125.46932 0 1322500 -125.46979 -125.46979 0.24765211 -5.2325723 8.311557 -2.3360284 -125.46979 0 1322600 -125.46981 -125.46981 -0.0056604771 0.070438128 0.57734949 -0.66476904 -125.46981 0 1322700 -125.46981 -125.46981 0.0069780943 0.12184146 0.08496202 -0.18586919 -125.46981 0 1322800 -125.46981 -125.46981 0.003113349 0.10153743 -0.21477321 0.12257582 -125.46981 0 1322900 -125.46981 -125.46981 -0.00032118547 -0.00060340264 0.00082853679 -0.0011886906 -125.46981 0 1323000 -125.46981 -125.46981 4.0164761e-05 -0.0025186896 0.0015692595 0.0010699244 -125.46981 0 1323100 -125.46981 -125.46981 5.2054586e-05 0.00018870141 1.9714735e-05 -5.2252389e-05 -125.46981 0 1323200 -125.46981 -125.46981 -1.3369991e-05 -1.61544e-05 -1.5915751e-05 -8.0398222e-06 -125.46981 0 1323300 -125.46981 -125.46981 1.0556854e-08 1.0092954e-08 8.0486969e-09 1.3528911e-08 -125.46981 0 1323360 -125.46981 -125.46981 -8.6954028e-09 -1.5484275e-08 -9.980707e-09 -6.2122676e-10 -125.46981 0 Loop time of 1.54239 on 1 procs for 927 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 = -125.469317093 -125.469810824 -125.469810824 Force two-norm initial, final = 0.316562 4.56497e-11 Force max component initial, final = 0.29774 3.8236e-11 Final line search alpha, max atom move = 1 3.8236e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2496 | 1.2496 | 1.2496 | 0.0 | 81.02 Neigh | 0.068798 | 0.068798 | 0.068798 | 0.0 | 4.46 Comm | 0.054862 | 0.054862 | 0.054862 | 0.0 | 3.56 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.07 Other | | 0.1679 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 1323360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323360 -125.46105 -125.46105 19.114664 -8.7002569 11.23903 54.80522 -125.46105 0 1323400 -125.46114 -125.46114 -2.9060967 -4.0623131 -0.63302611 -4.0229508 -125.46114 0 1323500 -125.46115 -125.46115 -0.20402718 -0.0057454804 -0.39744947 -0.2088866 -125.46115 0 1323600 -125.46115 -125.46115 -0.075573365 -0.0074237501 -0.14030774 -0.078988607 -125.46115 0 1323700 -125.46115 -125.46115 -0.061001565 -0.016922159 -0.15005713 -0.016025408 -125.46115 0 1323800 -125.46115 -125.46115 -0.0022659627 -0.019658755 0.0028415085 0.010019358 -125.46115 0 1323900 -125.46115 -125.46115 -0.0010985107 -0.0057534122 0.0077116674 -0.0052537874 -125.46115 0 1324000 -125.46115 -125.46115 0.0010117645 0.0014760914 0.0011571931 0.00040200897 -125.46115 0 1324100 -125.46115 -125.46115 6.6510533e-08 1.8803241e-07 -3.1950637e-07 3.3100556e-07 -125.46115 0 1324140 -125.46115 -125.46115 2.777623e-09 1.1727775e-07 -1.2701829e-07 1.8073404e-08 -125.46115 0 Loop time of 1.24604 on 1 procs for 780 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.4610475 -125.461149823 -125.461149823 Force two-norm initial, final = 0.142936 1.1494e-09 Force max component initial, final = 0.135329 3.1366e-10 Final line search alpha, max atom move = 0.5 1.5683e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 82.37 Neigh | 0.039981 | 0.039981 | 0.039981 | 0.0 | 3.21 Comm | 0.045563 | 0.045563 | 0.045563 | 0.0 | 3.66 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.08 Other | | 0.1329 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 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 : 1324140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324140 -125.46316 -125.46316 -4.0812067 2.0272809 -2.3632921 -11.907609 -125.46316 0 1324200 -125.46317 -125.46317 -0.17056378 -0.35232388 -0.14043562 -0.018931842 -125.46317 0 1324300 -125.46317 -125.46317 0.0045082862 -0.036416363 0.055716807 -0.0057755858 -125.46317 0 1324400 -125.46317 -125.46317 -0.033896364 -0.030792504 -0.05782138 -0.013075209 -125.46317 0 1324500 -125.46317 -125.46317 -0.00036638046 0.0020293847 0.0020281866 -0.0051567127 -125.46317 0 1324600 -125.46317 -125.46317 0.010077502 0.012477314 0.012527747 0.005227444 -125.46317 0 1324700 -125.46317 -125.46317 7.426424e-06 -0.00032918083 -0.00031032135 0.00066178145 -125.46317 0 1324800 -125.46317 -125.46317 -4.6100551e-05 -3.8168866e-05 -4.4719541e-05 -5.5413245e-05 -125.46317 0 1324900 -125.46317 -125.46317 1.6270149e-08 -4.4496531e-08 1.877704e-09 9.1429274e-08 -125.46317 0 1324979 -125.46317 -125.46317 6.3575896e-08 8.878473e-08 4.2559696e-08 5.9383264e-08 -125.46317 0 Loop time of 1.51094 on 1 procs for 839 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 = -125.463162139 -125.463166936 -125.463166936 Force two-norm initial, final = 0.0310478 2.86222e-10 Force max component initial, final = 0.0294049 2.19244e-10 Final line search alpha, max atom move = 1 2.19244e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 85.06 Neigh | 0.011764 | 0.011764 | 0.011764 | 0.0 | 0.78 Comm | 0.064605 | 0.064605 | 0.064605 | 0.0 | 4.28 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.06 Other | | 0.1481 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 1324979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324979 -125.4757 -125.4757 -27.105333 12.734022 -16.001174 -78.048849 -125.4757 0 1325000 -125.47588 -125.47588 -1.8186891 -1.886101 -1.4405768 -2.1293896 -125.47588 0 1325100 -125.47591 -125.47591 -0.71906018 -0.67340495 -1.0291061 -0.45466955 -125.47591 0 1325200 -125.47591 -125.47591 -0.055917394 0.3342369 -0.50241537 0.00042629031 -125.47591 0 1325300 -125.47591 -125.47591 0.061637516 0.11514214 0.011631243 0.058139163 -125.47591 0 1325400 -125.47591 -125.47591 1.4930168e-05 3.5308315e-05 1.078254e-05 -1.3003506e-06 -125.47591 0 1325500 -125.47591 -125.47591 2.3424285e-05 3.2624935e-05 1.2983282e-05 2.4664638e-05 -125.47591 0 1325600 -125.47591 -125.47591 -1.4716816e-08 3.0769527e-08 -4.4942132e-08 -2.9977842e-08 -125.47591 0 1325634 -125.47591 -125.47591 2.6925632e-09 3.5865232e-09 1.8744856e-09 2.6166807e-09 -125.47591 0 Loop time of 1.82827 on 1 procs for 655 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 = -125.475701788 -125.47590993 -125.47590993 Force two-norm initial, final = 0.203499 1.58008e-11 Force max component initial, final = 0.192733 8.85568e-12 Final line search alpha, max atom move = 1 8.85568e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 82.75 Neigh | 0.056795 | 0.056795 | 0.056795 | 0.0 | 3.11 Comm | 0.039786 | 0.039786 | 0.039786 | 0.0 | 2.18 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.04 Other | | 0.2179 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48674 ave 48674 max 48674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48674 Ave neighs/atom = 419.603 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 : 1325634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325634 -125.49859 -125.49859 -45.030798 26.188 -25.912184 -135.36821 -125.49859 0 1325700 -125.49925 -125.49925 -0.63673098 -0.11126134 5.1479919 -6.9469235 -125.49925 0 1325800 -125.49927 -125.49927 -0.1314863 -0.67705176 -0.14595615 0.42854901 -125.49927 0 1325900 -125.49927 -125.49927 0.030109531 -0.014914881 0.10221614 0.0030273393 -125.49927 0 1326000 -125.49927 -125.49927 -0.0053285065 0.23251921 -0.013524921 -0.23497981 -125.49927 0 1326100 -125.49927 -125.49927 0.037140174 0.012949961 0.082063163 0.016407398 -125.49927 0 1326200 -125.49927 -125.49927 0.033210826 0.025911497 0.045987002 0.027733978 -125.49927 0 1326232 -125.49927 -125.49927 0.0024035912 0.0024876503 0.0024694728 0.0022536503 -125.49927 0 Loop time of 1.08736 on 1 procs for 598 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.498594626 -125.499266316 -125.499266316 Force two-norm initial, final = 0.354351 1.53568e-05 Force max component initial, final = 0.334249 6.14144e-06 Final line search alpha, max atom move = 1 6.14144e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82933 | 0.82933 | 0.82933 | 0.0 | 76.27 Neigh | 0.13531 | 0.13531 | 0.13531 | 0.0 | 12.44 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 3.18 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.08733 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 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 : 1326232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326232 -125.53141 -125.53141 -67.067449 34.157644 -41.294665 -194.06532 -125.53141 0 1326300 -125.53275 -125.53275 0.80727741 2.3474066 0.41080412 -0.33637845 -125.53275 0 1326400 -125.53279 -125.53279 0.30493668 0.073265748 0.52093473 0.32060958 -125.53279 0 1326500 -125.53279 -125.53279 -0.37554338 -0.098375601 -0.71808767 -0.31016688 -125.53279 0 1326600 -125.53279 -125.53279 0.00013086356 -0.0038274861 0.0020052552 0.0022148216 -125.53279 0 1326700 -125.53279 -125.53279 6.4715016e-05 0.00040612152 1.8806419e-05 -0.00023078289 -125.53279 0 1326800 -125.53279 -125.53279 -0.00032254971 -0.00035837444 -0.00023357102 -0.00037570367 -125.53279 0 1326900 -125.53279 -125.53279 -0.00019466284 -0.00060082453 -0.00037936154 0.00039619755 -125.53279 0 1327000 -125.53279 -125.53279 -4.618645e-07 -4.7318876e-07 -4.5481985e-07 -4.5758489e-07 -125.53279 0 1327100 -125.53279 -125.53279 -3.2868271e-10 -1.0894908e-09 9.4802898e-12 9.3962363e-11 -125.53279 0 1327128 -125.53279 -125.53279 3.7546364e-10 -1.2593638e-09 6.6755824e-10 1.7181965e-09 -125.53279 0 Loop time of 2.24916 on 1 procs for 896 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 = -125.531411227 -125.532794412 -125.532794412 Force two-norm initial, final = 0.508214 6.03695e-12 Force max component initial, final = 0.479117 4.24204e-12 Final line search alpha, max atom move = 1 4.24204e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 76.92 Neigh | 0.20498 | 0.20498 | 0.20498 | 0.0 | 9.11 Comm | 0.08389 | 0.08389 | 0.08389 | 0.0 | 3.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.05 Other | | 0.229 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327128 -125.5733 -125.5733 -84.460388 44.497416 -54.538526 -243.34005 -125.5733 0 1327200 -125.57545 -125.57545 -0.80434941 -2.9968256 -0.32981807 0.91359546 -125.57545 0 1327300 -125.57552 -125.57552 -0.002578724 -0.36732432 1.5133075 -1.1537193 -125.57552 0 1327400 -125.57552 -125.57552 -0.24578446 -0.28731938 0.09168783 -0.54172183 -125.57552 0 1327500 -125.57552 -125.57552 0.0013195123 -0.020498771 0.069855646 -0.045398338 -125.57552 0 1327600 -125.57552 -125.57552 0.0046489115 0.023721739 0.13667805 -0.14645305 -125.57552 0 1327700 -125.57552 -125.57552 -0.001017244 -0.0015008523 -0.0005548475 -0.00099603214 -125.57552 0 1327800 -125.57552 -125.57552 -5.0545594e-06 0.000433264 -0.00065571469 0.00020728701 -125.57552 0 1327900 -125.57552 -125.57552 -6.088422e-09 4.682505e-09 -1.6717194e-09 -2.1276052e-08 -125.57552 0 1328000 -125.57552 -125.57552 2.0334629e-10 4.6408925e-11 5.0282136e-10 6.0808579e-11 -125.57552 0 1328041 -125.57552 -125.57552 9.1387158e-10 7.1207284e-10 8.9568207e-10 1.1338598e-09 -125.57552 0 Loop time of 1.5348 on 1 procs for 913 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 = -125.573304666 -125.575518978 -125.575518978 Force two-norm initial, final = 0.639321 4.06703e-12 Force max component initial, final = 0.600645 2.79883e-12 Final line search alpha, max atom move = 1 2.79883e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 79.18 Neigh | 0.1094 | 0.1094 | 0.1094 | 0.0 | 7.13 Comm | 0.07437 | 0.07437 | 0.07437 | 0.0 | 4.85 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.1346 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48738 ave 48738 max 48738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48738 Ave neighs/atom = 420.155 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 : 1328041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328041 -125.62258 -125.62258 -96.80317 52.842093 -66.485571 -276.76603 -125.62258 0 1328100 -125.62549 -125.62549 -2.3915293 -16.556788 8.2223636 1.1598361 -125.62549 0 1328200 -125.62558 -125.62558 0.19641253 -0.022150091 1.2762257 -0.66483802 -125.62558 0 1328300 -125.62558 -125.62558 -0.16063405 -0.096044617 0.035720122 -0.42157765 -125.62558 0 1328400 -125.62558 -125.62558 0.020184272 0.037090692 0.019332699 0.0041294244 -125.62558 0 1328500 -125.62558 -125.62558 0.015126785 0.015920706 0.01741599 0.012043661 -125.62558 0 1328600 -125.62558 -125.62558 0.0048744231 0.010664998 0.0031184196 0.0008398518 -125.62558 0 1328700 -125.62558 -125.62558 2.5219648e-05 -0.00036106078 -0.00010004609 0.00053676582 -125.62558 0 1328800 -125.62558 -125.62558 7.3111913e-08 8.3137171e-08 9.7536234e-08 3.8662334e-08 -125.62558 0 1328871 -125.62558 -125.62558 -5.0095057e-09 -1.5032368e-08 -5.2233445e-10 5.2618595e-10 -125.62558 0 Loop time of 1.21395 on 1 procs for 830 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 = -125.622582274 -125.625576839 -125.625576839 Force two-norm initial, final = 0.730891 3.86004e-11 Force max component initial, final = 0.682977 3.7081e-11 Final line search alpha, max atom move = 1 3.7081e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94018 | 0.94018 | 0.94018 | 0.0 | 77.45 Neigh | 0.1084 | 0.1084 | 0.1084 | 0.0 | 8.93 Comm | 0.047589 | 0.047589 | 0.047589 | 0.0 | 3.92 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.07 Other | | 0.1167 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48786 ave 48786 max 48786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48786 Ave neighs/atom = 420.569 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328871 -125.67603 -125.67603 -102.61696 64.240266 -76.659963 -295.43118 -125.67603 0 1328900 -125.67911 -125.67911 25.186639 11.186056 49.827671 14.54619 -125.67911 0 1329000 -125.67944 -125.67944 1.2248903 1.6941755 1.1514495 0.82904591 -125.67944 0 1329100 -125.67945 -125.67945 0.9048938 0.70591868 1.3201755 0.68858718 -125.67945 0 1329200 -125.67945 -125.67945 -0.012736588 -0.014978892 -0.020748403 -0.0024824683 -125.67945 0 1329300 -125.67945 -125.67945 2.6597207e-06 2.4139535e-06 2.3604108e-06 3.2047979e-06 -125.67945 0 1329382 -125.67945 -125.67945 -8.928719e-08 -1.4816794e-07 -1.6072664e-08 -1.0362097e-07 -125.67945 0 Loop time of 0.930824 on 1 procs for 511 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 = -125.676027338 -125.679445532 -125.679445532 Force two-norm initial, final = 0.786892 6.54722e-10 Force max component initial, final = 0.728823 3.65366e-10 Final line search alpha, max atom move = 1 3.65366e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70681 | 0.70681 | 0.70681 | 0.0 | 75.93 Neigh | 0.096291 | 0.096291 | 0.096291 | 0.0 | 10.34 Comm | 0.040825 | 0.040825 | 0.040825 | 0.0 | 4.39 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.06 Other | | 0.08626 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 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 : 1329382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329382 -125.72783 -125.72783 -95.177019 75.429814 -84.768335 -276.19254 -125.72783 0 1329400 -125.7304 -125.7304 -23.748699 -3.6112864 -88.644316 21.009504 -125.7304 0 1329500 -125.73093 -125.73093 0.17535821 0.71600794 0.70451631 -0.89444964 -125.73093 0 1329600 -125.73094 -125.73094 -0.10939341 -0.11114923 -0.10255918 -0.11447182 -125.73094 0 1329700 -125.73094 -125.73094 -0.13357799 -0.068730101 -0.26449148 -0.067512383 -125.73094 0 1329800 -125.73094 -125.73094 -0.024175239 0.0046227541 0.13330621 -0.21045469 -125.73094 0 1329900 -125.73094 -125.73094 -0.007634035 -0.04971159 -0.0055478139 0.032357299 -125.73094 0 1330000 -125.73094 -125.73094 0.00038932621 0.00074210836 0.0011010639 -0.00067519365 -125.73094 0 1330100 -125.73094 -125.73094 -1.6448988e-06 6.1180377e-05 -6.2384226e-05 -3.7308478e-06 -125.73094 0 1330158 -125.73094 -125.73094 -1.2058921e-08 4.1865735e-09 -2.2918438e-08 -1.7444898e-08 -125.73094 0 Loop time of 1.2584 on 1 procs for 776 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 = -125.727832874 -125.730942468 -125.730942468 Force two-norm initial, final = 0.753057 7.66169e-11 Force max component initial, final = 0.681154 5.65127e-11 Final line search alpha, max atom move = 1 5.65127e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95434 | 0.95434 | 0.95434 | 0.0 | 75.84 Neigh | 0.12864 | 0.12864 | 0.12864 | 0.0 | 10.22 Comm | 0.047298 | 0.047298 | 0.047298 | 0.0 | 3.76 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.07 Other | | 0.1271 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330158 -125.76906 -125.76906 -75.85158 81.577878 -89.868434 -219.26418 -125.76906 0 1330200 -125.77086 -125.77086 7.6627238 19.00343 -6.0007646 9.9855064 -125.77086 0 1330300 -125.77099 -125.77099 0.83421415 0.5408153 0.98748645 0.97434071 -125.77099 0 1330400 -125.77099 -125.77099 -0.24304698 -0.42812447 0.047198855 -0.34821532 -125.77099 0 1330500 -125.77099 -125.77099 -0.001155765 0.041325479 0.11178858 -0.15658136 -125.77099 0 1330600 -125.77099 -125.77099 0.013437827 0.0060568029 0.020358883 0.013897797 -125.77099 0 1330700 -125.77099 -125.77099 0.00058681335 0.00029441442 0.0009322591 0.00053376654 -125.77099 0 1330800 -125.77099 -125.77099 6.5555334e-05 0.00014917086 -1.0529693e-05 5.8024836e-05 -125.77099 0 1330823 -125.77099 -125.77099 -5.073019e-06 1.2633552e-05 -3.1808498e-05 3.955889e-06 -125.77099 0 Loop time of 1.84802 on 1 procs for 665 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 = -125.769064489 -125.770993881 -125.770993881 Force two-norm initial, final = 0.630302 8.58322e-08 Force max component initial, final = 0.540606 7.842e-08 Final line search alpha, max atom move = 1 7.842e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4101 | 1.4101 | 1.4101 | 0.0 | 76.30 Neigh | 0.2355 | 0.2355 | 0.2355 | 0.0 | 12.74 Comm | 0.078522 | 0.078522 | 0.078522 | 0.0 | 4.25 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.04 Other | | 0.123 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330823 -125.78809 -125.78809 -32.787272 87.770066 -86.378145 -99.753737 -125.78809 0 1330900 -125.7885 -125.7885 -5.2337711 -7.435019 -0.29864682 -7.9676473 -125.7885 0 1331000 -125.78852 -125.78852 0.58011089 0.48774904 0.19919727 1.0533864 -125.78852 0 1331100 -125.78852 -125.78852 -0.031490304 0.075386679 -0.10103388 -0.06882371 -125.78852 0 1331200 -125.78852 -125.78852 0.022128088 0.01935704 -0.069109596 0.11613682 -125.78852 0 1331300 -125.78852 -125.78852 -0.0001205494 -0.0021511325 0.0016056805 0.00018380376 -125.78852 0 1331400 -125.78852 -125.78852 -1.2838658e-05 -1.0247663e-05 -2.1271683e-05 -6.9966263e-06 -125.78852 0 1331500 -125.78852 -125.78852 -3.0165453e-09 2.9552046e-08 -4.8950051e-08 1.0348369e-08 -125.78852 0 1331589 -125.78852 -125.78852 -3.1608352e-10 -2.8852165e-11 1.5732007e-09 -2.4925991e-09 -125.78852 0 Loop time of 1.75071 on 1 procs for 766 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 = -125.788092446 -125.788518066 -125.788518066 Force two-norm initial, final = 0.394793 7.87e-12 Force max component initial, final = 0.245896 6.14455e-12 Final line search alpha, max atom move = 1 6.14455e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 78.13 Neigh | 0.16167 | 0.16167 | 0.16167 | 0.0 | 9.23 Comm | 0.045912 | 0.045912 | 0.045912 | 0.0 | 2.62 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.1742 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 1331589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331589 -125.77435 -125.77435 29.430364 87.00842 -74.317687 75.600359 -125.77435 0 1331600 -125.77454 -125.77454 -2.7521639 1.5081046 1.1566738 -10.92127 -125.77454 0 1331700 -125.77458 -125.77458 -0.22375183 0.9380095 -1.0701578 -0.53910713 -125.77458 0 1331800 -125.77459 -125.77459 0.093058587 0.10051145 0.13640448 0.042259829 -125.77459 0 1331900 -125.77459 -125.77459 0.060540406 0.024365011 0.26930578 -0.11204957 -125.77459 0 1332000 -125.77459 -125.77459 0.057855141 0.13303838 0.051337771 -0.01081073 -125.77459 0 1332100 -125.77459 -125.77459 -8.8965659e-05 5.059164e-05 -0.00081182463 0.00049433601 -125.77459 0 1332200 -125.77459 -125.77459 -2.5134032e-05 -4.153079e-05 0.00020322126 -0.00023709257 -125.77459 0 1332300 -125.77459 -125.77459 6.4970066e-06 3.7462221e-06 3.2196903e-06 1.2525107e-05 -125.77459 0 1332376 -125.77459 -125.77459 -1.3824545e-09 -1.577498e-09 -1.6904869e-09 -8.793786e-10 -125.77459 0 Loop time of 1.23225 on 1 procs for 787 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 = -125.774349256 -125.774585575 -125.774585575 Force two-norm initial, final = 0.340795 9.48607e-12 Force max component initial, final = 0.214459 4.16764e-12 Final line search alpha, max atom move = 1 4.16764e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98979 | 0.98979 | 0.98979 | 0.0 | 80.32 Neigh | 0.084216 | 0.084216 | 0.084216 | 0.0 | 6.83 Comm | 0.042632 | 0.042632 | 0.042632 | 0.0 | 3.46 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.07 Other | | 0.1146 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 1332376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332376 -125.72486 -125.72486 99.769692 77.141694 -55.058708 277.22609 -125.72486 0 1332400 -125.72727 -125.72727 4.9184867 0.091692583 9.0604187 5.6033488 -125.72727 0 1332500 -125.72755 -125.72755 -0.12630758 -0.14854151 -0.23653337 0.0061521343 -125.72755 0 1332600 -125.72755 -125.72755 -0.47129197 -0.64034928 -0.33417739 -0.43934924 -125.72755 0 1332700 -125.72755 -125.72755 -0.029057424 0.24511486 -0.10330672 -0.22898041 -125.72755 0 1332800 -125.72755 -125.72755 0.029769352 0.052782447 0.057095486 -0.020569877 -125.72755 0 1332900 -125.72755 -125.72755 -0.024706577 -0.016803993 -0.077754695 0.020438959 -125.72755 0 1333000 -125.72755 -125.72755 0.016863738 -0.0023570097 0.038432524 0.014515699 -125.72755 0 1333100 -125.72755 -125.72755 -0.0085530546 -0.011511174 0.00061064666 -0.014758636 -125.72755 0 1333200 -125.72755 -125.72755 -0.00012604855 -2.4143499e-05 -0.00010951287 -0.00024448929 -125.72755 0 1333215 -125.72755 -125.72755 7.3592824e-06 -5.7681443e-05 8.7228941e-06 7.1036395e-05 -125.72755 0 Loop time of 1.50121 on 1 procs for 839 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 = -125.724856454 -125.7275515 -125.7275515 Force two-norm initial, final = 0.739363 2.83223e-07 Force max component initial, final = 0.683361 1.75093e-07 Final line search alpha, max atom move = 1 1.75093e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 78.72 Neigh | 0.081415 | 0.081415 | 0.081415 | 0.0 | 5.42 Comm | 0.048144 | 0.048144 | 0.048144 | 0.0 | 3.21 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.1888 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 1333215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333215 -125.64758 -125.64758 161.74099 60.612949 -33.031022 457.64105 -125.64758 0 1333300 -125.65435 -125.65435 -2.9617557 -9.4699888 -5.7352213 6.319943 -125.65435 0 1333400 -125.65445 -125.65445 -0.0066156305 0.74552828 0.13825771 -0.90363288 -125.65445 0 1333500 -125.65445 -125.65445 0.14359537 -0.077355622 -0.16720413 0.67534585 -125.65445 0 1333600 -125.65445 -125.65445 0.11970351 0.59076594 -0.035594643 -0.19606077 -125.65445 0 1333700 -125.65445 -125.65445 0.10401144 0.055946118 0.083902021 0.17218618 -125.65445 0 1333800 -125.65445 -125.65445 -0.042549716 -0.043695016 -0.091692793 0.00773866 -125.65445 0 1333900 -125.65445 -125.65445 0.1308161 0.081534637 0.18566425 0.12524939 -125.65445 0 1334000 -125.65445 -125.65445 -0.001140151 -0.0018568051 -0.0022053466 0.0006416987 -125.65445 0 1334100 -125.65445 -125.65445 -8.0342318e-06 -0.00024354014 0.0002010851 1.835234e-05 -125.65445 0 1334200 -125.65445 -125.65445 -2.2782486e-07 3.9011466e-08 -1.1438014e-07 -6.0810591e-07 -125.65445 0 1334275 -125.65445 -125.65445 -3.2295732e-08 -2.5908448e-08 -4.6227536e-08 -2.4751213e-08 -125.65445 0 Loop time of 1.64758 on 1 procs for 1060 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 = -125.647577783 -125.654452273 -125.654452273 Force two-norm initial, final = 1.17009 1.83503e-10 Force max component initial, final = 1.12836 1.14029e-10 Final line search alpha, max atom move = 1 1.14029e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 79.24 Neigh | 0.11668 | 0.11668 | 0.11668 | 0.0 | 7.08 Comm | 0.061465 | 0.061465 | 0.061465 | 0.0 | 3.73 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.07 Other | | 0.1625 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334275 -125.55641 -125.55641 197.72736 34.001799 -17.568354 576.74864 -125.55641 0 1334300 -125.56583 -125.56583 -58.676607 -110.0463 -50.340063 -15.643458 -125.56583 0 1334400 -125.56671 -125.56671 0.37944222 0.79620072 0.74184769 -0.39972175 -125.56671 0 1334500 -125.56676 -125.56676 -0.18550581 -0.041848104 1.0794706 -1.59414 -125.56676 0 1334600 -125.56676 -125.56676 -0.20978334 -0.19835243 -0.48508012 0.054082541 -125.56676 0 1334700 -125.56676 -125.56676 -0.010046483 -0.033835418 0.041660433 -0.037964466 -125.56676 0 1334800 -125.56676 -125.56676 0.0049820441 0.0087064627 0.0021743172 0.0040653525 -125.56676 0 1334900 -125.56676 -125.56676 -0.00043769644 -0.00079606457 -0.0001741595 -0.00034286524 -125.56676 0 1335000 -125.56676 -125.56676 9.4609253e-07 -7.9697983e-05 7.6154719e-05 6.3815417e-06 -125.56676 0 1335100 -125.56676 -125.56676 -1.3821431e-09 -1.0579624e-08 2.4332014e-09 3.9999933e-09 -125.56676 0 1335178 -125.56676 -125.56676 1.9997433e-09 1.3904021e-08 -2.0919701e-09 -5.8128213e-09 -125.56676 0 Loop time of 1.36724 on 1 procs for 903 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 = -125.556414333 -125.566763781 -125.566763781 Force two-norm initial, final = 1.46151 3.97793e-11 Force max component initial, final = 1.42261 3.43166e-11 Final line search alpha, max atom move = 1 3.43166e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 77.22 Neigh | 0.13006 | 0.13006 | 0.13006 | 0.0 | 9.51 Comm | 0.052105 | 0.052105 | 0.052105 | 0.0 | 3.81 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.07 Other | | 0.1281 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48736 ave 48736 max 48736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48736 Ave neighs/atom = 420.138 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335178 -125.46338 -125.46338 209.65516 10.118889 -3.0906581 621.93724 -125.46338 0 1335200 -125.47375 -125.47375 11.387031 0.028532067 23.539696 10.592865 -125.47375 0 1335300 -125.47507 -125.47507 3.4013306 9.2742609 3.3090266 -2.3792956 -125.47507 0 1335400 -125.47512 -125.47512 -0.41832563 -1.6748908 0.85459672 -0.43468276 -125.47512 0 1335500 -125.47512 -125.47512 -0.030289083 -0.057561044 -0.0055993885 -0.027706817 -125.47512 0 1335600 -125.47512 -125.47512 -0.00072981294 0.010496352 -0.0072210207 -0.0054647699 -125.47512 0 1335700 -125.47512 -125.47512 -0.00072307848 -0.0016649359 -0.0017073973 0.0012030978 -125.47512 0 1335800 -125.47512 -125.47512 -2.2239591e-05 -1.4996342e-05 -1.2912799e-05 -3.8809633e-05 -125.47512 0 1335853 -125.47512 -125.47512 -1.6325603e-06 1.9959316e-05 -1.8081376e-05 -6.7756206e-06 -125.47512 0 Loop time of 1.11346 on 1 procs for 675 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 = -125.463382456 -125.475118962 -125.475118962 Force two-norm initial, final = 1.57305 6.91536e-08 Force max component initial, final = 1.53484 4.92896e-08 Final line search alpha, max atom move = 1 4.92896e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85133 | 0.85133 | 0.85133 | 0.0 | 76.46 Neigh | 0.11264 | 0.11264 | 0.11264 | 0.0 | 10.12 Comm | 0.049321 | 0.049321 | 0.049321 | 0.0 | 4.43 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.09927 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335853 -125.37568 -125.37568 204.50326 -7.0433167 4.3520049 616.20109 -125.37568 0 1335900 -125.3865 -125.3865 -10.661835 9.3658081 -23.391438 -17.959873 -125.3865 0 1336000 -125.38696 -125.38696 0.42816924 -0.37129441 -0.3297829 1.985585 -125.38696 0 1336100 -125.38696 -125.38696 1.6126927 2.7503355 1.0707063 1.0170365 -125.38696 0 1336200 -125.38697 -125.38697 0.26608108 0.4469764 0.11005486 0.24121198 -125.38697 0 1336300 -125.38697 -125.38697 0.0014800841 -0.0085249617 0.0093211874 0.0036440264 -125.38697 0 1336400 -125.38697 -125.38697 -0.00019006127 -0.00052127866 -3.71765e-05 -1.1728635e-05 -125.38697 0 1336500 -125.38697 -125.38697 -4.2632842e-06 -4.4499761e-06 -4.5012621e-06 -3.8386143e-06 -125.38697 0 1336600 -125.38697 -125.38697 4.9556159e-08 -1.6260481e-08 6.9205329e-08 9.5723628e-08 -125.38697 0 1336678 -125.38697 -125.38697 -1.5020301e-09 -1.0185272e-09 -1.1445021e-09 -2.3430612e-09 -125.38697 0 Loop time of 1.21236 on 1 procs for 825 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 = -125.375676396 -125.386965642 -125.386965642 Force two-norm initial, final = 1.55817 7.07944e-12 Force max component initial, final = 1.52152 5.78519e-12 Final line search alpha, max atom move = 1 5.78519e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94004 | 0.94004 | 0.94004 | 0.0 | 77.54 Neigh | 0.10846 | 0.10846 | 0.10846 | 0.0 | 8.95 Comm | 0.047048 | 0.047048 | 0.047048 | 0.0 | 3.88 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.07 Other | | 0.1157 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336678 -125.29669 -125.29669 188.76757 -19.153244 8.3160447 577.13991 -125.29669 0 1336700 -125.30531 -125.30531 4.0874614 -6.5840519 11.209458 7.6369777 -125.30531 0 1336800 -125.30642 -125.30642 -10.421078 -6.545951 -5.5791938 -19.138089 -125.30642 0 1336900 -125.30647 -125.30647 -0.95468596 -1.432736 -4.1989115 2.7675897 -125.30647 0 1337000 -125.30648 -125.30648 0.27332096 0.24649045 0.76176326 -0.18829083 -125.30648 0 1337100 -125.30648 -125.30648 -0.050091667 0.05133818 -0.10633987 -0.095273309 -125.30648 0 1337200 -125.30648 -125.30648 0.10660364 0.22845338 0.038473957 0.052883595 -125.30648 0 1337300 -125.30648 -125.30648 -0.0057437513 -0.016505384 -0.0082473392 0.0075214692 -125.30648 0 1337400 -125.30648 -125.30648 -0.00093755447 0.0038366974 0.0078818255 -0.014531186 -125.30648 0 1337412 -125.30648 -125.30648 0.00030209669 -0.001712761 -0.00024792747 0.0028669786 -125.30648 0 Loop time of 1.17537 on 1 procs for 734 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 = -125.296694105 -125.306478362 -125.306478362 Force two-norm initial, final = 1.45973 9.12601e-06 Force max component initial, final = 1.42587 7.08286e-06 Final line search alpha, max atom move = 1 7.08286e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85992 | 0.85992 | 0.85992 | 0.0 | 73.16 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 11.57 Comm | 0.045601 | 0.045601 | 0.045601 | 0.0 | 3.88 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.1328 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337412 -125.32814 -125.32814 -45.141028 -10.534729 14.889852 -139.77821 -125.32814 0 1337500 -125.32883 -125.32883 -1.9585488 -8.250878 -2.5079905 4.8832219 -125.32883 0 1337600 -125.32884 -125.32884 -0.11694807 -0.066075551 0.036965614 -0.32173427 -125.32884 0 1337700 -125.32884 -125.32884 -0.31383783 -0.27785808 0.08181137 -0.74546679 -125.32884 0 1337800 -125.32884 -125.32884 0.13783125 0.34656766 0.17103511 -0.10410903 -125.32884 0 1337900 -125.32884 -125.32884 0.01717925 0.019193818 0.019473371 0.012870562 -125.32884 0 1338000 -125.32884 -125.32884 0.016163828 0.026845974 0.029051801 -0.0074062911 -125.32884 0 1338100 -125.32884 -125.32884 0.01111583 0.013885007 0.014738455 0.0047240274 -125.32884 0 1338200 -125.32884 -125.32884 0.00051338714 0.0011048846 -1.039256e-05 0.00044566939 -125.32884 0 1338300 -125.32884 -125.32884 -6.2765602e-05 -0.00025112345 7.6191414e-05 -1.336477e-05 -125.32884 0 1338400 -125.32884 -125.32884 -6.8991907e-05 -0.00054638435 3.4850465e-05 0.00030455816 -125.32884 0 1338414 -125.32884 -125.32884 -0.00078791386 -0.0018984798 7.5276278e-05 -0.00054053807 -125.32884 0 Loop time of 1.45988 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 = -125.328143472 -125.328843361 -125.328843361 Force two-norm initial, final = 0.356396 5.25453e-06 Force max component initial, final = 0.34552 4.69221e-06 Final line search alpha, max atom move = 1 4.69221e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1731 | 1.1731 | 1.1731 | 0.0 | 80.36 Neigh | 0.080703 | 0.080703 | 0.080703 | 0.0 | 5.53 Comm | 0.05556 | 0.05556 | 0.05556 | 0.0 | 3.81 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.07 Other | | 0.1492 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338414 -125.25051 -125.25051 167.45384 -24.951549 12.760135 514.55293 -125.25051 0 1338500 -125.25807 -125.25807 -3.0788458 -5.0171787 -9.8662107 5.646852 -125.25807 0 1338600 -125.25823 -125.25823 -1.0223773 -1.5859211 0.97684223 -2.4580529 -125.25823 0 1338700 -125.25823 -125.25823 -0.52463962 -0.23372476 -1.0611288 -0.27906533 -125.25823 0 1338800 -125.25823 -125.25823 0.15446629 0.12154151 0.081077704 0.26077966 -125.25823 0 1338900 -125.25823 -125.25823 0.066650052 0.017166129 0.053744509 0.12903952 -125.25823 0 1339000 -125.25823 -125.25823 -0.046679056 -0.11759812 0.030754287 -0.053193338 -125.25823 0 1339100 -125.25823 -125.25823 -0.024719652 0.019889916 -0.10417281 0.010123939 -125.25823 0 1339200 -125.25823 -125.25823 0.064623642 0.043747425 0.10091831 0.049205195 -125.25823 0 1339300 -125.25823 -125.25823 -0.013064746 -0.022021185 -0.0040943223 -0.013078732 -125.25823 0 1339400 -125.25823 -125.25823 -0.0010071271 0.0024412083 -0.0034998993 -0.0019626902 -125.25823 0 1339500 -125.25823 -125.25823 0.00060595199 -0.00726225 0.0047269237 0.0043531823 -125.25823 0 1339600 -125.25823 -125.25823 3.1850415e-07 2.8584896e-06 2.1536755e-06 -4.0566526e-06 -125.25823 0 1339699 -125.25823 -125.25823 -1.1807336e-08 -2.2657474e-08 8.3031527e-11 -1.2847567e-08 -125.25823 0 Loop time of 2.5433 on 1 procs for 1285 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 = -125.250513392 -125.258232067 -125.258232067 Force two-norm initial, final = 1.302 1.13934e-10 Force max component initial, final = 1.27174 5.60304e-11 Final line search alpha, max atom move = 1 5.60304e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 75.58 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 7.30 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 4.25 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.06 Other | | 0.3256 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339699 -125.19201 -125.19201 140.59008 -31.012621 12.461873 440.32097 -125.19201 0 1339700 -125.19232 -125.19232 -86.00542 -109.78459 -95.409826 -52.821839 -125.19232 0 1339800 -125.19776 -125.19776 -1.2834499 -4.7110867 1.9067978 -1.0460609 -125.19776 0 1339900 -125.19779 -125.19779 2.7342316 1.8344047 1.9517723 4.4165179 -125.19779 0 1340000 -125.19779 -125.19779 -0.036382362 -0.0096461137 -0.22794989 0.12844892 -125.19779 0 1340100 -125.19779 -125.19779 -6.4483129e-05 -0.0035650294 0.0016732914 0.0016982886 -125.19779 0 1340200 -125.19779 -125.19779 2.0426824e-05 3.2051998e-05 -9.0456556e-06 3.827413e-05 -125.19779 0 1340300 -125.19779 -125.19779 -2.0397934e-09 1.7394145e-13 5.1957336e-08 -5.807689e-08 -125.19779 0 1340382 -125.19779 -125.19779 -3.1073114e-09 -3.109545e-09 -3.8561946e-09 -2.3561946e-09 -125.19779 0 Loop time of 1.37997 on 1 procs for 683 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 = -125.192012361 -125.197790647 -125.197790647 Force two-norm initial, final = 1.11616 1.57998e-11 Force max component initial, final = 1.08881 9.53906e-12 Final line search alpha, max atom move = 1 9.53906e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 80.62 Neigh | 0.089254 | 0.089254 | 0.089254 | 0.0 | 6.47 Comm | 0.055179 | 0.055179 | 0.055179 | 0.0 | 4.00 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.1221 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 1340382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340382 -125.14353 -125.14353 115.23201 -30.589652 9.293959 366.99171 -125.14353 0 1340400 -125.147 -125.147 6.8174709 36.837226 -25.373839 8.9890257 -125.147 0 1340500 -125.14759 -125.14759 -0.088527468 1.4973136 -3.4427963 1.6799003 -125.14759 0 1340600 -125.1476 -125.1476 0.42114824 1.1240145 0.23444315 -0.095012949 -125.1476 0 1340700 -125.1476 -125.1476 -0.094427114 0.040762814 -0.27466235 -0.049381806 -125.1476 0 1340800 -125.1476 -125.1476 -0.054602665 -0.082981633 -0.012254294 -0.068572069 -125.1476 0 1340900 -125.1476 -125.1476 0.0061117253 0.016967015 -0.010223071 0.011591232 -125.1476 0 1341000 -125.1476 -125.1476 -1.6466241e-06 -2.6140169e-05 -7.9194121e-06 2.9119708e-05 -125.1476 0 1341100 -125.1476 -125.1476 1.922007e-07 1.1248094e-06 8.1235152e-07 -1.3605588e-06 -125.1476 0 1341145 -125.1476 -125.1476 -3.665671e-08 -3.7853518e-08 -3.5123838e-08 -3.6992773e-08 -125.1476 0 Loop time of 1.88953 on 1 procs for 763 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 = -125.143530603 -125.147604637 -125.147604637 Force two-norm initial, final = 0.931165 1.97818e-10 Force max component initial, final = 0.907871 9.3681e-11 Final line search alpha, max atom move = 1 9.3681e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 76.65 Neigh | 0.20743 | 0.20743 | 0.20743 | 0.0 | 10.98 Comm | 0.067089 | 0.067089 | 0.067089 | 0.0 | 3.55 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.05 Other | | 0.1655 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341145 -125.10486 -125.10486 91.828587 -26.843616 8.3757174 293.95366 -125.10486 0 1341200 -125.10741 -125.10741 10.041097 14.151071 -18.215482 34.187701 -125.10741 0 1341300 -125.1075 -125.1075 -0.13056668 -0.32426935 -0.22501149 0.15758081 -125.1075 0 1341400 -125.1075 -125.1075 -0.19616623 -0.24395153 0.086305359 -0.43085251 -125.1075 0 1341500 -125.1075 -125.1075 -0.088821697 -0.089707513 -0.084184625 -0.092572953 -125.1075 0 1341600 -125.1075 -125.1075 -0.03142158 -0.020522765 -0.036533575 -0.037208399 -125.1075 0 1341700 -125.1075 -125.1075 0.0065358489 0.012803027 0.0015664888 0.0052380305 -125.1075 0 1341800 -125.1075 -125.1075 -9.2296817e-05 -0.00046395865 0.00014223546 4.4832735e-05 -125.1075 0 1341900 -125.1075 -125.1075 -4.6010656e-07 -3.5346934e-05 -5.7517498e-05 9.1484112e-05 -125.1075 0 1342000 -125.1075 -125.1075 7.4049126e-09 -5.6607263e-08 8.290594e-08 -4.0839387e-09 -125.1075 0 1342055 -125.1075 -125.1075 2.8581233e-09 3.1019949e-09 2.7079064e-09 2.7644686e-09 -125.1075 0 Loop time of 1.80024 on 1 procs for 910 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 = -125.104857081 -125.107500361 -125.107500361 Force two-norm initial, final = 0.746443 1.76089e-11 Force max component initial, final = 0.727454 7.67912e-12 Final line search alpha, max atom move = 1 7.67912e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 78.77 Neigh | 0.11332 | 0.11332 | 0.11332 | 0.0 | 6.29 Comm | 0.088963 | 0.088963 | 0.088963 | 0.0 | 4.94 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.06 Other | | 0.1785 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342055 -125.0756 -125.0756 70.071094 -20.694649 7.3701636 223.53777 -125.0756 0 1342100 -125.07708 -125.07708 -2.2932206 -2.7410267 -3.3981284 -0.7405068 -125.07708 0 1342200 -125.07714 -125.07714 0.91074976 -0.79615326 4.1624786 -0.63407604 -125.07714 0 1342300 -125.07714 -125.07714 0.13694968 0.065827434 0.12141621 0.22360538 -125.07714 0 1342400 -125.07714 -125.07714 -0.11015179 -0.10151214 -0.26129384 0.03235061 -125.07714 0 1342500 -125.07714 -125.07714 -0.03242128 -0.053583651 -0.014376074 -0.029304114 -125.07714 0 1342600 -125.07714 -125.07714 -0.009365641 -0.015063408 -0.0051400483 -0.0078934667 -125.07714 0 1342700 -125.07714 -125.07714 -0.040163538 -0.05741633 -0.033694928 -0.029379356 -125.07714 0 1342800 -125.07714 -125.07714 -0.004727848 -0.0023188746 0.0064490338 -0.018313703 -125.07714 0 1342900 -125.07714 -125.07714 -0.0017375489 -0.00025084672 -0.0030130538 -0.0019487463 -125.07714 0 1343000 -125.07714 -125.07714 -4.5698294e-05 0.00014106263 -0.0002231343 -5.502322e-05 -125.07714 0 1343100 -125.07714 -125.07714 -3.199482e-08 1.6656781e-07 -2.1752121e-07 -4.5031055e-08 -125.07714 0 1343200 -125.07714 -125.07714 -1.2233262e-08 -2.5642017e-08 -2.6965871e-08 1.5908101e-08 -125.07714 0 1343300 -125.07714 -125.07714 -1.9201433e-08 -1.5635045e-08 -2.2240536e-08 -1.9728718e-08 -125.07714 0 1343320 -125.07714 -125.07714 6.5223587e-09 1.3583695e-08 1.214804e-08 -6.1646588e-09 -125.07714 0 Loop time of 2.33359 on 1 procs for 1265 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 = -125.075601885 -125.077142516 -125.077142516 Force two-norm initial, final = 0.567686 4.79844e-11 Force max component initial, final = 0.55336 3.36345e-11 Final line search alpha, max atom move = 1 3.36345e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8898 | 1.8898 | 1.8898 | 0.0 | 80.98 Neigh | 0.095381 | 0.095381 | 0.095381 | 0.0 | 4.09 Comm | 0.081864 | 0.081864 | 0.081864 | 0.0 | 3.51 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.07 Other | | 0.2646 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1343320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343320 -125.05545 -125.05545 47.586265 -15.721128 4.5616106 153.91831 -125.05545 0 1343400 -125.05617 -125.05617 -0.27994026 -1.5687875 0.12529191 0.60367485 -125.05617 0 1343500 -125.05619 -125.05619 0.14939465 0.13874331 0.17393846 0.13550218 -125.05619 0 1343600 -125.05619 -125.05619 0.070294496 0.057742235 0.14391518 0.0092260772 -125.05619 0 1343700 -125.05619 -125.05619 -0.014417214 -0.027288464 -0.0064725487 -0.009490629 -125.05619 0 1343800 -125.05619 -125.05619 0.036910931 0.062702063 0.023317746 0.024712985 -125.05619 0 1343900 -125.05619 -125.05619 1.3959485e-05 4.4359714e-05 -0.00011559379 0.00011311254 -125.05619 0 1344000 -125.05619 -125.05619 2.4919883e-06 1.119596e-06 -3.1515538e-07 6.6715241e-06 -125.05619 0 1344100 -125.05619 -125.05619 1.1738583e-09 -1.037941e-08 -2.5838841e-09 1.6484869e-08 -125.05619 0 1344149 -125.05619 -125.05619 -1.2250404e-08 -1.0893428e-08 -5.814125e-09 -2.0043658e-08 -125.05619 0 Loop time of 1.51512 on 1 procs for 829 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 = -125.055451189 -125.056190878 -125.056190878 Force two-norm initial, final = 0.391163 6.1012e-11 Force max component initial, final = 0.381108 4.9629e-11 Final line search alpha, max atom move = 1 4.9629e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.168 | 1.168 | 1.168 | 0.0 | 77.09 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 7.29 Comm | 0.054873 | 0.054873 | 0.054873 | 0.0 | 3.62 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.07 Other | | 0.1806 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 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 : 1344149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344149 -125.04412 -125.04412 27.238852 -7.1779232 2.1629338 86.731545 -125.04412 0 1344200 -125.04435 -125.04435 -1.8113757 -0.11534198 -0.15523067 -5.1635544 -125.04435 0 1344300 -125.04436 -125.04436 -0.018509157 -0.071478512 0.19026974 -0.1743187 -125.04436 0 1344400 -125.04436 -125.04436 -0.007327398 0.0053952718 -0.045424459 0.018046993 -125.04436 0 1344500 -125.04436 -125.04436 -0.0039518357 -0.0081508382 -0.003423453 -0.00028121575 -125.04436 0 1344563 -125.04436 -125.04436 -0.00014222839 -0.0017844867 -0.0013625786 0.00272038 -125.04436 0 Loop time of 0.797223 on 1 procs for 414 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 = -125.044117959 -125.044355104 -125.044355104 Force two-norm initial, final = 0.219971 1.03547e-05 Force max component initial, final = 0.214786 6.73689e-06 Final line search alpha, max atom move = 1 6.73689e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60524 | 0.60524 | 0.60524 | 0.0 | 75.92 Neigh | 0.076328 | 0.076328 | 0.076328 | 0.0 | 9.57 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 3.67 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.06 Other | | 0.08574 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1344563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344563 -125.04156 -125.04156 6.7350426 -1.3712998 1.082052 20.494375 -125.04156 0 1344600 -125.04157 -125.04157 -0.47814142 0.25144249 -1.867771 0.18190422 -125.04157 0 1344700 -125.04157 -125.04157 0.0056794533 -0.0050028999 0.023427113 -0.0013858534 -125.04157 0 1344800 -125.04157 -125.04157 -0.001445627 -0.00042063005 -0.0022193021 -0.0016969488 -125.04157 0 1344868 -125.04157 -125.04157 -4.3564194e-06 9.6659671e-05 -7.5978217e-05 -3.3750713e-05 -125.04157 0 Loop time of 0.536574 on 1 procs for 305 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 = -125.041558883 -125.041572517 -125.041572517 Force two-norm initial, final = 0.051991 6.56218e-07 Force max component initial, final = 0.050758 2.39401e-07 Final line search alpha, max atom move = 1 2.39401e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44697 | 0.44697 | 0.44697 | 0.0 | 83.30 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 2.10 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 3.60 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.05855 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1344868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344868 -125.04768 -125.04768 -12.314703 4.9691175 0.5264636 -42.439691 -125.04768 0 1344900 -125.04774 -125.04774 -0.64914922 0.10835777 -1.4316138 -0.62419168 -125.04774 0 1345000 -125.04774 -125.04774 -0.22398243 0.16436677 -0.28965908 -0.54665498 -125.04774 0 1345100 -125.04774 -125.04774 -0.16044053 -0.0033239763 -0.65620732 0.1782097 -125.04774 0 1345200 -125.04774 -125.04774 -0.15237553 -0.29415483 0.1809199 -0.34389164 -125.04774 0 1345300 -125.04774 -125.04774 -0.00015362224 0.0045214943 -0.0032805963 -0.0017017646 -125.04774 0 1345400 -125.04774 -125.04774 -7.1578167e-05 -5.001998e-05 -8.3797624e-05 -8.0916897e-05 -125.04774 0 1345500 -125.04774 -125.04774 1.7826779e-06 1.9957429e-06 1.2182916e-06 2.1339992e-06 -125.04774 0 1345600 -125.04774 -125.04774 -2.0851485e-09 7.2880987e-09 -1.028259e-08 -3.260954e-09 -125.04774 0 1345700 -125.04774 -125.04774 -6.2602693e-10 -3.0537348e-09 1.7327582e-09 -5.5710415e-10 -125.04774 0 1345719 -125.04774 -125.04774 2.3890065e-10 9.9914423e-10 1.1303414e-09 -1.4127836e-09 -125.04774 0 Loop time of 1.54586 on 1 procs for 851 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.047681537 -125.047742028 -125.047742028 Force two-norm initial, final = 0.108062 9.24842e-12 Force max component initial, final = 0.105112 3.4991e-12 Final line search alpha, max atom move = 1 3.4991e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 82.40 Neigh | 0.029473 | 0.029473 | 0.029473 | 0.0 | 1.91 Comm | 0.065328 | 0.065328 | 0.065328 | 0.0 | 4.23 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.07 Other | | 0.1759 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1345719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345719 -125.06254 -125.06254 -31.33001 12.770989 -1.7315592 -105.02946 -125.06254 0 1345800 -125.0629 -125.0629 -1.8368549 -4.2923838 -7.0240817 5.8059008 -125.0629 0 1345900 -125.06291 -125.06291 0.1417851 -0.4237683 0.66491899 0.18420461 -125.06291 0 1346000 -125.06291 -125.06291 -0.24995103 -0.30495465 -0.15381909 -0.29107935 -125.06291 0 1346100 -125.06291 -125.06291 -0.017733484 -0.0052668901 -0.055953047 0.0080194846 -125.06291 0 1346200 -125.06291 -125.06291 5.7558393e-05 8.0354866e-05 6.2336391e-05 2.9983921e-05 -125.06291 0 1346300 -125.06291 -125.06291 -1.8875728e-07 -4.887358e-06 6.4097342e-07 3.6801128e-06 -125.06291 0 1346400 -125.06291 -125.06291 -2.130471e-08 5.0693491e-08 2.3369618e-07 -3.483038e-07 -125.06291 0 1346500 -125.06291 -125.06291 -3.7859054e-09 2.5916354e-08 -1.7132681e-08 -2.0141389e-08 -125.06291 0 1346545 -125.06291 -125.06291 -2.893373e-09 -3.5308752e-09 -8.7590413e-09 3.6097976e-09 -125.06291 0 Loop time of 1.4394 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.062538807 -125.062910069 -125.062910069 Force two-norm initial, final = 0.267431 2.52037e-11 Force max component initial, final = 0.260118 2.16906e-11 Final line search alpha, max atom move = 1 2.16906e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 78.42 Neigh | 0.097221 | 0.097221 | 0.097221 | 0.0 | 6.75 Comm | 0.055548 | 0.055548 | 0.055548 | 0.0 | 3.86 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.07 Other | | 0.1566 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1346545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346545 -125.08634 -125.08634 -52.137924 15.122513 -4.871853 -166.66443 -125.08634 0 1346600 -125.08724 -125.08724 -1.5019063 -4.0568098 0.85649928 -1.3054083 -125.08724 0 1346700 -125.08729 -125.08729 3.5836374 2.2114728 1.1562301 7.3832095 -125.08729 0 1346800 -125.08729 -125.08729 -0.050524649 -0.11792334 -0.11659147 0.082940862 -125.08729 0 1346900 -125.08729 -125.08729 -0.038704594 -0.041968615 -0.051166528 -0.022978638 -125.08729 0 1347000 -125.08729 -125.08729 0.00013435853 0.00079253269 0.0011597798 -0.0015492369 -125.08729 0 1347100 -125.08729 -125.08729 2.085133e-05 3.6689632e-05 -7.4692766e-06 3.3333634e-05 -125.08729 0 1347132 -125.08729 -125.08729 1.3249469e-09 -4.3624817e-09 1.94232e-08 -1.1085877e-08 -125.08729 0 Loop time of 1.09827 on 1 procs for 587 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 = -125.086340731 -125.087290042 -125.087290042 Force two-norm initial, final = 0.423108 1.03492e-09 Force max component initial, final = 0.412718 2.68366e-10 Final line search alpha, max atom move = 1 2.68366e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81563 | 0.81563 | 0.81563 | 0.0 | 74.26 Neigh | 0.12277 | 0.12277 | 0.12277 | 0.0 | 11.18 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 4.01 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.07 Other | | 0.1149 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 102 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 : 1347132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347132 -125.11938 -125.11938 -71.948858 18.175307 -7.6005351 -226.42135 -125.11938 0 1347200 -125.12113 -125.12113 -3.7268405 -2.5142791 -16.79408 8.1278373 -125.12113 0 1347300 -125.12116 -125.12116 -0.16591997 0.015752714 -0.27416854 -0.23934408 -125.12116 0 1347400 -125.12117 -125.12117 0.087083279 0.57604984 0.1221717 -0.43697171 -125.12117 0 1347500 -125.12117 -125.12117 0.0059376874 -0.055185784 0.054436333 0.018562514 -125.12117 0 1347600 -125.12117 -125.12117 -0.007194858 -0.0057328069 -0.005420749 -0.010431018 -125.12117 0 1347700 -125.12117 -125.12117 0.00012925556 0.00040814179 -0.0022108105 0.0021904354 -125.12117 0 1347800 -125.12117 -125.12117 0.00011349186 -4.7350767e-05 0.00013816088 0.00024966546 -125.12117 0 1347900 -125.12117 -125.12117 -3.6284229e-06 -3.8179656e-06 -4.0564472e-06 -3.0108559e-06 -125.12117 0 1347911 -125.12117 -125.12117 6.3567465e-09 4.2905361e-09 3.5074585e-08 -2.0294881e-08 -125.12117 0 Loop time of 1.47394 on 1 procs for 779 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 = -125.119377025 -125.121166046 -125.121166046 Force two-norm initial, final = 0.574399 1.02176e-10 Force max component initial, final = 0.56059 8.68198e-11 Final line search alpha, max atom move = 1 8.68198e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 76.72 Neigh | 0.12982 | 0.12982 | 0.12982 | 0.0 | 8.81 Comm | 0.056735 | 0.056735 | 0.056735 | 0.0 | 3.85 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1553 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 108 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 : 1347911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347911 -125.16198 -125.16198 -89.940805 22.601144 -8.1012253 -284.32233 -125.16198 0 1348000 -125.16481 -125.16481 -4.6906453 0.30723472 -10.864243 -3.5149278 -125.16481 0 1348100 -125.16486 -125.16486 -0.74500639 -0.95163432 -0.96550319 -0.31788165 -125.16486 0 1348200 -125.16486 -125.16486 0.49716992 0.50847905 0.78399975 0.19903095 -125.16486 0 1348300 -125.16486 -125.16486 0.42478721 0.34279061 0.62082162 0.3107494 -125.16486 0 1348400 -125.16486 -125.16486 -0.0069708788 -0.034892215 0.014174486 -0.00019490744 -125.16486 0 1348500 -125.16486 -125.16486 -0.0055455149 0.0052151626 -0.01484291 -0.0070087972 -125.16486 0 1348600 -125.16486 -125.16486 -1.900395e-05 1.3427943e-05 -5.4601101e-05 -1.5838692e-05 -125.16486 0 1348695 -125.16486 -125.16486 2.6356491e-11 -1.8072185e-09 -7.0222598e-09 8.9085478e-09 -125.16486 0 Loop time of 1.56977 on 1 procs for 784 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 = -125.161981132 -125.164863484 -125.164863484 Force two-norm initial, final = 0.721136 3.10364e-11 Force max component initial, final = 0.703762 2.20507e-11 Final line search alpha, max atom move = 1 2.20507e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 77.15 Neigh | 0.14265 | 0.14265 | 0.14265 | 0.0 | 9.09 Comm | 0.05353 | 0.05353 | 0.05353 | 0.0 | 3.41 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0097296 | 0.0097296 | 0.0097296 | 0.0 | 0.62 Other | | 0.1526 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348695 -125.21449 -125.21449 -108.85837 24.025265 -10.543032 -340.05733 -125.21449 0 1348700 -125.21723 -125.21723 -90.226392 -30.386913 -35.7498 -204.54246 -125.21723 0 1348800 -125.21868 -125.21868 2.5418178 -1.4684265 0.41132648 8.6825534 -125.21868 0 1348900 -125.21871 -125.21871 0.18657051 0.25463135 -0.72052911 1.0256093 -125.21871 0 1349000 -125.21871 -125.21871 0.12264714 0.3630995 0.039361721 -0.034519788 -125.21871 0 1349100 -125.21871 -125.21871 -0.1653788 -0.26712575 -0.037579289 -0.19143137 -125.21871 0 1349200 -125.21871 -125.21871 -0.012956176 0.061148429 0.096620009 -0.19663696 -125.21871 0 1349300 -125.21871 -125.21871 0.11673219 -0.14054153 0.26813803 0.22260008 -125.21871 0 1349400 -125.21871 -125.21871 0.076938242 0.09612888 0.099527716 0.035158129 -125.21871 0 1349500 -125.21871 -125.21871 0.00316535 -0.0031358815 0.0082693045 0.004362627 -125.21871 0 1349600 -125.21871 -125.21871 -0.0022185999 -0.0002274686 -0.0049915867 -0.0014367442 -125.21871 0 1349700 -125.21871 -125.21871 -6.709108e-06 3.3731416e-05 -6.3245933e-05 9.387193e-06 -125.21871 0 1349800 -125.21871 -125.21871 -4.8118218e-08 8.9229054e-07 -6.9705188e-07 -3.3959332e-07 -125.21871 0 1349900 -125.21871 -125.21871 -4.1880565e-10 7.145789e-10 -1.2705284e-09 -7.0046744e-10 -125.21871 0 1350000 -125.21871 -125.21871 -7.6419557e-09 -6.3437813e-09 -1.2644266e-08 -3.9378195e-09 -125.21871 0 1350048 -125.21871 -125.21871 1.1565433e-09 2.4498225e-09 5.0571068e-10 5.1409689e-10 -125.21871 0 Loop time of 2.17467 on 1 procs for 1353 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 = -125.214487563 -125.21871195 -125.21871195 Force two-norm initial, final = 0.862043 6.63403e-12 Force max component initial, final = 0.841444 6.05922e-12 Final line search alpha, max atom move = 1 6.05922e-12 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7438 | 1.7438 | 1.7438 | 0.0 | 80.19 Neigh | 0.15425 | 0.15425 | 0.15425 | 0.0 | 7.09 Comm | 0.075292 | 0.075292 | 0.075292 | 0.0 | 3.46 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.07 Other | | 0.1996 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350048 -125.2771 -125.2771 -126.25908 23.268281 -11.080805 -390.96471 -125.2771 0 1350100 -125.28258 -125.28258 20.841125 90.433156 -14.993779 -12.916 -125.28258 0 1350200 -125.28283 -125.28283 -0.45548557 -1.9132363 1.5422099 -0.99543025 -125.28283 0 1350300 -125.28283 -125.28283 0.042744467 -0.14965347 0.94546659 -0.66757972 -125.28283 0 1350400 -125.28283 -125.28283 -0.08461284 -0.044339408 -0.024479897 -0.18501921 -125.28283 0 1350500 -125.28283 -125.28283 0.065135042 0.228442 -0.15084003 0.11780316 -125.28283 0 1350600 -125.28283 -125.28283 -0.054492178 0.010567033 -0.047486614 -0.12655695 -125.28283 0 1350700 -125.28283 -125.28283 -0.0053745783 0.013486257 -0.01281066 -0.016799332 -125.28283 0 1350800 -125.28283 -125.28283 0.00049017984 -0.00058913236 -0.0048080403 0.0068677122 -125.28283 0 1350900 -125.28283 -125.28283 -0.00016290036 -0.0010611869 8.6313269e-05 0.00048617256 -125.28283 0 1351000 -125.28283 -125.28283 -4.5479419e-05 0.00014304045 -9.0138247e-05 -0.00018934046 -125.28283 0 1351100 -125.28283 -125.28283 -1.7334365e-06 -2.2673117e-06 -1.0708877e-06 -1.8621102e-06 -125.28283 0 1351200 -125.28283 -125.28283 1.0019898e-08 -3.0099223e-08 -1.399055e-09 6.1557971e-08 -125.28283 0 1351296 -125.28283 -125.28283 -1.2754846e-10 -3.1911861e-10 -4.9321247e-10 4.2968571e-10 -125.28283 0 Loop time of 1.80619 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.27710262 -125.282834478 -125.282834478 Force two-norm initial, final = 0.990453 3.39299e-12 Force max component initial, final = 0.96703 1.21945e-12 Final line search alpha, max atom move = 1 1.21945e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 80.69 Neigh | 0.096001 | 0.096001 | 0.096001 | 0.0 | 5.32 Comm | 0.067661 | 0.067661 | 0.067661 | 0.0 | 3.75 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.07 Other | | 0.1835 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 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 : 1351296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351296 -125.34952 -125.34952 -143.28121 20.12516 -10.439349 -439.52945 -125.34952 0 1351300 -125.35271 -125.35271 39.313424 215.00927 358.73898 -455.80799 -125.35271 0 1351400 -125.35684 -125.35684 -3.7460691 1.9564978 2.1488795 -15.343585 -125.35684 0 1351500 -125.35687 -125.35687 0.2134955 0.533295 0.32796529 -0.2207738 -125.35687 0 1351600 -125.35687 -125.35687 -0.14875781 0.036711607 -0.087301182 -0.39568385 -125.35687 0 1351700 -125.35687 -125.35687 -0.0013027506 0.0084886372 -0.0048169414 -0.0075799477 -125.35687 0 1351800 -125.35687 -125.35687 -1.7152078e-07 4.6447872e-07 4.0596032e-07 -1.3850014e-06 -125.35687 0 1351900 -125.35687 -125.35687 2.985812e-08 -3.9371053e-09 1.0035691e-08 8.3475775e-08 -125.35687 0 1352000 -125.35687 -125.35687 4.3286999e-09 5.9471338e-08 1.6299213e-08 -6.2784452e-08 -125.35687 0 1352014 -125.35687 -125.35687 1.9782025e-09 3.0464284e-09 1.3380234e-09 1.5501557e-09 -125.35687 0 Loop time of 1.13105 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.349517331 -125.356872109 -125.356872109 Force two-norm initial, final = 1.11229 1.09416e-11 Force max component initial, final = 1.08666 7.52731e-12 Final line search alpha, max atom move = 1 7.52731e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82905 | 0.82905 | 0.82905 | 0.0 | 73.30 Neigh | 0.15341 | 0.15341 | 0.15341 | 0.0 | 13.56 Comm | 0.044161 | 0.044161 | 0.044161 | 0.0 | 3.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.1035 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 152 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352014 -125.43057 -125.43057 -155.466 14.100839 -9.0937588 -471.40507 -125.43057 0 1352100 -125.43899 -125.43899 5.3679579 7.4902572 5.9058474 2.7077693 -125.43899 0 1352200 -125.43923 -125.43923 -0.60241947 -0.35157731 -0.89517937 -0.56050173 -125.43923 0 1352300 -125.43923 -125.43923 -0.29103282 -0.10691358 -0.24410041 -0.52208448 -125.43923 0 1352400 -125.43924 -125.43924 0.0020933409 0.011683847 0.039184014 -0.044587839 -125.43924 0 1352500 -125.43924 -125.43924 -0.0025795241 -0.0027735385 -0.0043201154 -0.00064491823 -125.43924 0 1352600 -125.43924 -125.43924 -6.3217419e-05 0.00025133039 -0.00030729013 -0.00013369252 -125.43924 0 1352700 -125.43924 -125.43924 -1.3143203e-05 1.2393134e-05 -2.7870366e-05 -2.3952378e-05 -125.43924 0 1352800 -125.43924 -125.43924 -1.821901e-08 8.5503822e-09 -7.8588009e-08 1.5380598e-08 -125.43924 0 1352891 -125.43924 -125.43924 -2.0061215e-11 6.4306094e-10 -5.106388e-10 -1.9260579e-10 -125.43924 0 Loop time of 1.42674 on 1 procs for 877 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 = -125.430572911 -125.439235091 -125.439235091 Force two-norm initial, final = 1.19245 2.66633e-12 Force max component initial, final = 1.16487 1.58804e-12 Final line search alpha, max atom move = 1 1.58804e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 77.87 Neigh | 0.13365 | 0.13365 | 0.13365 | 0.0 | 9.37 Comm | 0.051392 | 0.051392 | 0.051392 | 0.0 | 3.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.07 Other | | 0.1296 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352891 -125.51708 -125.51708 -160.97353 5.1351472 -3.7820541 -484.27368 -125.51708 0 1352900 -125.52374 -125.52374 69.260005 174.74774 208.90253 -175.87026 -125.52374 0 1353000 -125.52642 -125.52642 -1.3430576 -2.3883597 -3.1554556 1.5146426 -125.52642 0 1353100 -125.52643 -125.52643 0.93522875 1.870692 -0.060972834 0.99596705 -125.52643 0 1353200 -125.52643 -125.52643 -0.47389183 -0.070701887 -1.6253497 0.27437611 -125.52643 0 1353300 -125.52643 -125.52643 -1.2292129 -1.880137 -0.14017783 -1.6673239 -125.52643 0 1353400 -125.52643 -125.52643 -0.031876629 0.025779892 -0.092050792 -0.029358987 -125.52643 0 1353500 -125.52643 -125.52643 -0.033120361 -0.0067088917 -0.027698351 -0.064953839 -125.52643 0 1353589 -125.52643 -125.52643 0.0046322381 0.003678367 -0.0031758667 0.013394214 -125.52643 0 Loop time of 1.06678 on 1 procs for 698 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 = -125.517084775 -125.526432833 -125.526432833 Force two-norm initial, final = 1.22457 3.91388e-05 Force max component initial, final = 1.19604 3.30825e-05 Final line search alpha, max atom move = 1 3.30825e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78311 | 0.78311 | 0.78311 | 0.0 | 73.41 Neigh | 0.14495 | 0.14495 | 0.14495 | 0.0 | 13.59 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 3.90 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.09622 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 163 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353589 -125.6035 -125.6035 -159.08366 -10.674113 1.4173194 -467.99419 -125.6035 0 1353600 -125.61053 -125.61053 -70.767158 -31.846094 -45.887692 -134.56769 -125.61053 0 1353700 -125.61228 -125.61228 8.3768049 11.229828 1.1694093 12.731178 -125.61228 0 1353800 -125.61231 -125.61231 0.22617591 -0.71777278 1.2084739 0.18782659 -125.61231 0 1353900 -125.61231 -125.61231 0.10542765 0.27182591 0.13793549 -0.093478459 -125.61231 0 1354000 -125.61231 -125.61231 -0.0031631349 -0.0033612269 -0.0014926843 -0.0046354934 -125.61231 0 1354100 -125.61231 -125.61231 0.0011403541 0.00079969635 0.0016423892 0.00097897675 -125.61231 0 1354200 -125.61231 -125.61231 1.1744252e-06 -7.6996807e-06 3.3135007e-06 7.9094557e-06 -125.61231 0 1354300 -125.61231 -125.61231 5.4128021e-08 1.1349012e-07 -1.0114758e-07 1.5004152e-07 -125.61231 0 1354394 -125.61231 -125.61231 1.8900195e-09 8.6276194e-10 1.6773869e-09 3.1299095e-09 -125.61231 0 Loop time of 1.19667 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.603504724 -125.612311462 -125.612311462 Force two-norm initial, final = 1.18363 1.51376e-11 Force max component initial, final = 1.15521 7.72659e-12 Final line search alpha, max atom move = 1 7.72659e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90957 | 0.90957 | 0.90957 | 0.0 | 76.01 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 10.75 Comm | 0.0459 | 0.0459 | 0.0459 | 0.0 | 3.84 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.07 Other | | 0.1116 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 136 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 : 1354394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354394 -125.6807 -125.6807 -141.09859 -30.261485 14.07222 -407.10651 -125.6807 0 1354400 -125.68512 -125.68512 -52.037822 -40.036724 -41.837123 -74.239619 -125.68512 0 1354500 -125.68725 -125.68725 -4.6301235 -2.8722051 -6.5585422 -4.4596231 -125.68725 0 1354600 -125.68731 -125.68731 -0.069070831 -2.6534851 1.7512347 0.69503789 -125.68731 0 1354700 -125.68731 -125.68731 0.019405133 0.047903758 -0.043490101 0.053801741 -125.68731 0 1354800 -125.68731 -125.68731 0.15016681 -0.60764622 0.65147604 0.40667062 -125.68731 0 1354900 -125.68731 -125.68731 0.054584777 0.0089605846 0.09384948 0.060944266 -125.68731 0 1355000 -125.68731 -125.68731 -0.017111133 -0.074944042 0.084901216 -0.061290574 -125.68731 0 1355100 -125.68731 -125.68731 0.011049078 0.010625738 0.012977462 0.0095440333 -125.68731 0 1355200 -125.68731 -125.68731 -0.0058344157 -0.032462806 0.036510599 -0.021551039 -125.68731 0 1355300 -125.68731 -125.68731 -0.021168981 -0.014810327 -0.026249783 -0.022446832 -125.68731 0 1355400 -125.68731 -125.68731 -0.00039609253 0.0062288901 -0.0084444936 0.0010273259 -125.68731 0 1355500 -125.68731 -125.68731 0.00045626948 0.0052041769 -0.0018765535 -0.001958815 -125.68731 0 1355600 -125.68731 -125.68731 -7.4332745e-07 -1.4510935e-05 1.0329109e-05 1.9518436e-06 -125.68731 0 1355700 -125.68731 -125.68731 2.0170191e-08 -4.3225879e-09 2.558733e-08 3.924583e-08 -125.68731 0 1355800 -125.68731 -125.68731 -2.7743538e-10 2.5679016e-09 -2.032685e-09 -1.3675227e-09 -125.68731 0 1355815 -125.68731 -125.68731 1.5693374e-09 1.489483e-09 1.1692161e-09 2.049313e-09 -125.68731 0 Loop time of 2.06902 on 1 procs for 1421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.68070248 -125.687311072 -125.687311072 Force two-norm initial, final = 1.03253 7.16221e-12 Force max component initial, final = 1.00441 5.05648e-12 Final line search alpha, max atom move = 1 5.05648e-12 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6384 | 1.6384 | 1.6384 | 0.0 | 79.19 Neigh | 0.14491 | 0.14491 | 0.14491 | 0.0 | 7.00 Comm | 0.079727 | 0.079727 | 0.079727 | 0.0 | 3.85 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.07 Other | | 0.2042 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48733 ave 48733 max 48733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48733 Ave neighs/atom = 420.112 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355815 -125.73673 -125.73673 -99.068993 -48.473217 33.291729 -282.02549 -125.73673 0 1355900 -125.73985 -125.73985 -4.5298166 -7.636959 -3.0343389 -2.9181519 -125.73985 0 1356000 -125.73994 -125.73994 0.060446826 0.081249353 -0.11065935 0.21075048 -125.73994 0 1356100 -125.73994 -125.73994 -0.37392342 -0.27222365 -0.79974418 -0.049802443 -125.73994 0 1356200 -125.73994 -125.73994 0.045384575 0.018794778 0.051211774 0.066147174 -125.73994 0 1356300 -125.73994 -125.73994 0.016422938 0.024630019 -0.0036641122 0.028302906 -125.73994 0 1356400 -125.73994 -125.73994 0.023881091 0.0090352663 0.022935221 0.039672785 -125.73994 0 1356500 -125.73994 -125.73994 0.0039683315 -0.0026534284 0.0014504421 0.013107981 -125.73994 0 1356600 -125.73994 -125.73994 -0.00012968133 0.00040662017 0.00011657175 -0.00091223592 -125.73994 0 1356661 -125.73994 -125.73994 7.4878438e-05 -0.00083820194 0.00020836308 0.00085447417 -125.73994 0 Loop time of 1.26318 on 1 procs for 846 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 = -125.736729862 -125.739940609 -125.739940609 Force two-norm initial, final = 0.728272 3.00147e-06 Force max component initial, final = 0.695515 2.1074e-06 Final line search alpha, max atom move = 1 2.1074e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9923 | 0.9923 | 0.9923 | 0.0 | 78.56 Neigh | 0.096184 | 0.096184 | 0.096184 | 0.0 | 7.61 Comm | 0.04783 | 0.04783 | 0.04783 | 0.0 | 3.79 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.07 Other | | 0.1257 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356661 -125.76071 -125.76071 -42.836473 -67.048157 54.057491 -115.51875 -125.76071 0 1356700 -125.76121 -125.76121 4.2128866 12.338828 -0.85238225 1.1522137 -125.76121 0 1356800 -125.76124 -125.76124 0.10042235 0.055859287 0.15448887 0.090918896 -125.76124 0 1356900 -125.76124 -125.76124 -0.031941159 -0.029240986 0.34373462 -0.41031711 -125.76124 0 1357000 -125.76124 -125.76124 -0.00046263938 0.0052155612 0.0012126699 -0.0078161492 -125.76124 0 1357100 -125.76124 -125.76124 1.3984805e-05 2.9067986e-05 2.9350788e-05 -1.6464358e-05 -125.76124 0 1357200 -125.76124 -125.76124 1.47699e-08 1.8270079e-07 -4.5212388e-08 -9.3178705e-08 -125.76124 0 1357258 -125.76124 -125.76124 -3.9904702e-10 1.0792381e-09 -1.9197705e-09 -3.5660863e-10 -125.76124 0 Loop time of 0.864476 on 1 procs for 597 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 = -125.760710087 -125.761237889 -125.761237889 Force two-norm initial, final = 0.361302 7.83394e-12 Force max component initial, final = 0.284805 4.73203e-12 Final line search alpha, max atom move = 1 4.73203e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70645 | 0.70645 | 0.70645 | 0.0 | 81.72 Neigh | 0.036049 | 0.036049 | 0.036049 | 0.0 | 4.17 Comm | 0.032153 | 0.032153 | 0.032153 | 0.0 | 3.72 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.08906 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 1357258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357258 -125.74977 -125.74977 20.521999 -78.849936 72.529862 67.886071 -125.74977 0 1357300 -125.74996 -125.74996 6.002886 6.8556448 -1.7283209 12.881334 -125.74996 0 1357400 -125.74997 -125.74997 -0.19320887 0.059643354 -0.68072418 0.041454226 -125.74997 0 1357500 -125.74997 -125.74997 -0.001284363 -0.033449751 0.016322484 0.013274179 -125.74997 0 1357600 -125.74997 -125.74997 0.0011514261 0.0020025514 0.044499003 -0.043047276 -125.74997 0 1357700 -125.74997 -125.74997 -5.3441351e-05 -4.2928824e-06 -9.8411036e-05 -5.7620135e-05 -125.74997 0 1357792 -125.74997 -125.74997 1.9372335e-06 -3.2945117e-07 -5.9688803e-07 6.7380397e-06 -125.74997 0 Loop time of 0.862284 on 1 procs for 534 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 = -125.749767533 -125.74996726 -125.74996726 Force two-norm initial, final = 0.315067 1.68123e-08 Force max component initial, final = 0.194378 1.66099e-08 Final line search alpha, max atom move = 1 1.66099e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65736 | 0.65736 | 0.65736 | 0.0 | 76.23 Neigh | 0.070456 | 0.070456 | 0.070456 | 0.0 | 8.17 Comm | 0.028822 | 0.028822 | 0.028822 | 0.0 | 3.34 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.07 Other | | 0.105 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 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 : 1357792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357792 -125.7113 -125.7113 74.090205 -83.526422 85.096033 220.70101 -125.7113 0 1357800 -125.71252 -125.71252 -8.0266186 -4.1279283 -12.612548 -7.3393793 -125.71252 0 1357900 -125.71306 -125.71306 -4.7158672 -4.4499966 -5.4427362 -4.2548687 -125.71306 0 1358000 -125.71307 -125.71307 -0.027421762 -0.019827501 -0.12386202 0.061424232 -125.71307 0 1358100 -125.71307 -125.71307 -0.048854917 -0.051349354 -0.019423783 -0.075791614 -125.71307 0 1358200 -125.71307 -125.71307 0.0042178379 0.0057271186 0.018864645 -0.01193825 -125.71307 0 1358300 -125.71307 -125.71307 0.00026024139 4.3545001e-05 0.00035710264 0.00038007653 -125.71307 0 1358400 -125.71307 -125.71307 1.7427392e-05 -5.2169979e-06 1.6036654e-05 4.1462521e-05 -125.71307 0 1358500 -125.71307 -125.71307 -3.8349323e-09 7.0268564e-08 -1.4329301e-08 -6.744406e-08 -125.71307 0 1358600 -125.71307 -125.71307 8.9479879e-10 1.2529525e-09 4.1222208e-10 1.0192218e-09 -125.71307 0 1358631 -125.71307 -125.71307 1.9654778e-09 3.1364279e-09 -2.1119342e-09 4.8719397e-09 -125.71307 0 Loop time of 1.18303 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.711304346 -125.71307039 -125.71307039 Force two-norm initial, final = 0.631271 1.53732e-11 Force max component initial, final = 0.544092 1.201e-11 Final line search alpha, max atom move = 1 1.201e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94267 | 0.94267 | 0.94267 | 0.0 | 79.68 Neigh | 0.078209 | 0.078209 | 0.078209 | 0.0 | 6.61 Comm | 0.044898 | 0.044898 | 0.044898 | 0.0 | 3.80 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.1162 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358631 -125.65796 -125.65796 112.38866 -75.620299 88.213305 324.57297 -125.65796 0 1358700 -125.66138 -125.66138 -0.085877243 -3.233465 -8.801458 11.777291 -125.66138 0 1358800 -125.66146 -125.66146 0.23190099 0.45673815 0.1753941 0.063570711 -125.66146 0 1358900 -125.66146 -125.66146 -0.11823293 -0.13368617 -0.097589114 -0.1234235 -125.66146 0 1359000 -125.66146 -125.66146 0.0038904945 0.014326543 -0.00074070154 -0.0019143575 -125.66146 0 1359100 -125.66146 -125.66146 0.0028545589 0.01363999 0.0039301703 -0.0090064832 -125.66146 0 1359200 -125.66146 -125.66146 3.4414588e-06 8.1113354e-06 3.0616647e-05 -2.8403606e-05 -125.66146 0 1359300 -125.66146 -125.66146 1.6939735e-05 -7.5735361e-06 2.9659549e-05 2.8733194e-05 -125.66146 0 1359400 -125.66146 -125.66146 -1.191488e-07 -1.1814448e-08 -2.1624638e-07 -1.2938558e-07 -125.66146 0 1359419 -125.66146 -125.66146 -2.3146966e-09 -1.7627672e-09 -1.2738399e-09 -3.9074828e-09 -125.66146 0 Loop time of 1.1325 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.657961959 -125.661462679 -125.661462679 Force two-norm initial, final = 0.869055 1.76987e-11 Force max component initial, final = 0.800318 9.63426e-12 Final line search alpha, max atom move = 1 9.63426e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89485 | 0.89485 | 0.89485 | 0.0 | 79.01 Neigh | 0.083136 | 0.083136 | 0.083136 | 0.0 | 7.34 Comm | 0.042782 | 0.042782 | 0.042782 | 0.0 | 3.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.1107 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359419 -125.60084 -125.60084 121.4882 -72.425936 82.293412 354.59713 -125.60084 0 1359500 -125.60495 -125.60495 -4.0227299 -4.429738 1.3996772 -9.0381288 -125.60495 0 1359600 -125.60501 -125.60501 -1.5405607 -2.5362033 -1.3190355 -0.76644318 -125.60501 0 1359700 -125.60501 -125.60501 0.12481914 0.3302681 -0.19835441 0.24254372 -125.60501 0 1359800 -125.60501 -125.60501 -0.0049990757 0.064025687 -0.053065697 -0.025957217 -125.60501 0 1359900 -125.60501 -125.60501 0.0037229281 0.001270103 0.0057027486 0.0041959326 -125.60501 0 1360000 -125.60501 -125.60501 -0.0016785518 0.0067073545 -0.015051145 0.003308135 -125.60501 0 1360100 -125.60501 -125.60501 -0.00037719592 2.1397178e-05 -0.00085756294 -0.00029542202 -125.60501 0 1360200 -125.60501 -125.60501 -1.5416141e-05 -1.2235249e-05 -4.2544972e-05 8.5317977e-06 -125.60501 0 1360300 -125.60501 -125.60501 1.804202e-09 -2.5399389e-09 1.387793e-08 -5.9253849e-09 -125.60501 0 1360353 -125.60501 -125.60501 4.0472384e-10 1.1310717e-09 -3.828137e-09 3.9112368e-09 -125.60501 0 Loop time of 1.45131 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.600840018 -125.60501428 -125.60501428 Force two-norm initial, final = 0.936834 1.39307e-11 Force max component initial, final = 0.874602 9.64636e-12 Final line search alpha, max atom move = 1 9.64636e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 77.73 Neigh | 0.12158 | 0.12158 | 0.12158 | 0.0 | 8.38 Comm | 0.055505 | 0.055505 | 0.055505 | 0.0 | 3.82 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.07 Other | | 0.145 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 125 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360353 -125.54688 -125.54688 118.31082 -62.232806 72.16359 345.00167 -125.54688 0 1360400 -125.55052 -125.55052 6.4879827 -16.743764 27.155435 9.0522775 -125.55052 0 1360500 -125.55078 -125.55078 -1.138978 -1.2210191 -0.95728073 -1.2386341 -125.55078 0 1360600 -125.55079 -125.55079 -0.40251469 -0.40568259 -0.24987328 -0.5519882 -125.55079 0 1360700 -125.55079 -125.55079 -0.11361662 -0.072042563 -0.18322751 -0.085579776 -125.55079 0 1360800 -125.55079 -125.55079 8.5487562e-05 0.001168247 -0.00073858076 -0.00017320359 -125.55079 0 1360900 -125.55079 -125.55079 0.0034601934 0.0039457948 0.0027175895 0.0037171958 -125.55079 0 1360907 -125.55079 -125.55079 -0.0003228519 0.00045089992 -0.0010429315 -0.00037652407 -125.55079 0 Loop time of 1.50667 on 1 procs for 554 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 = -125.546876347 -125.550790771 -125.550790771 Force two-norm initial, final = 0.903697 3.04771e-06 Force max component initial, final = 0.851209 2.57385e-06 Final line search alpha, max atom move = 1 2.57385e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 71.91 Neigh | 0.19388 | 0.19388 | 0.19388 | 0.0 | 12.87 Comm | 0.051286 | 0.051286 | 0.051286 | 0.0 | 3.40 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.04 Other | | 0.1772 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 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 : 1360907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360907 -125.49989 -125.49989 103.48028 -51.690492 59.843046 302.28829 -125.49989 0 1361000 -125.50289 -125.50289 6.1767985 6.0236026 7.1072691 5.3995238 -125.50289 0 1361100 -125.50294 -125.50294 -0.52227766 0.012364523 -0.29393532 -1.2852622 -125.50294 0 1361200 -125.50294 -125.50294 -0.068226469 -0.037129335 -0.11126453 -0.056285545 -125.50294 0 1361300 -125.50294 -125.50294 0.032087339 0.062807761 0.02071266 0.012741597 -125.50294 0 1361400 -125.50294 -125.50294 0.0079911616 0.05023051 0.019002089 -0.045259114 -125.50294 0 1361500 -125.50294 -125.50294 0.030746672 0.014401918 0.069626554 0.0082115424 -125.50294 0 1361600 -125.50294 -125.50294 0.047522709 0.040603376 0.07511313 0.02685162 -125.50294 0 1361700 -125.50294 -125.50294 -0.00031838176 0.00028843918 0.0029341038 -0.0041776882 -125.50294 0 1361800 -125.50294 -125.50294 -1.0300685e-06 -8.1433126e-06 -5.4319625e-06 1.048507e-05 -125.50294 0 1361900 -125.50294 -125.50294 -3.2615824e-08 1.9491047e-07 -3.8173122e-08 -2.5458482e-07 -125.50294 0 1361934 -125.50294 -125.50294 -2.2546804e-08 4.7492855e-08 -5.0433954e-09 -1.1008987e-07 -125.50294 0 Loop time of 1.92334 on 1 procs for 1027 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 = -125.499889149 -125.502936375 -125.502936375 Force two-norm initial, final = 0.789424 2.96586e-10 Force max component initial, final = 0.746064 2.71699e-10 Final line search alpha, max atom move = 1 2.71699e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 79.52 Neigh | 0.11858 | 0.11858 | 0.11858 | 0.0 | 6.17 Comm | 0.071238 | 0.071238 | 0.071238 | 0.0 | 3.70 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.07 Other | | 0.2025 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 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 : 1361934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361934 -125.46173 -125.46173 83.581235 -40.744858 45.505864 245.9827 -125.46173 0 1362000 -125.46372 -125.46372 -2.407369 -3.6044084 -3.527458 -0.090240524 -125.46372 0 1362100 -125.46377 -125.46377 -0.19965271 -0.71377183 0.23657398 -0.12176029 -125.46377 0 1362200 -125.46377 -125.46377 0.18757504 0.23148177 0.014474283 0.31676906 -125.46377 0 1362300 -125.46377 -125.46377 -0.0039988422 0.0057365266 -0.022057952 0.0043248986 -125.46377 0 1362400 -125.46377 -125.46377 -0.00048736149 -0.0013357059 -0.00013701137 1.0632825e-05 -125.46377 0 1362500 -125.46377 -125.46377 -0.00049877599 -0.00049728833 -0.00051150263 -0.000487537 -125.46377 0 1362600 -125.46377 -125.46377 -2.5909374e-07 -2.0887455e-05 5.1831682e-05 -3.1721508e-05 -125.46377 0 1362700 -125.46377 -125.46377 -6.656082e-08 2.524343e-06 1.8846532e-06 -4.6086787e-06 -125.46377 0 1362800 -125.46377 -125.46377 -4.1643595e-09 4.8202207e-09 -2.9782305e-08 1.2469006e-08 -125.46377 0 1362859 -125.46377 -125.46377 1.3586982e-09 -8.2508896e-10 9.9114791e-10 3.9100357e-09 -125.46377 0 Loop time of 2.09596 on 1 procs for 925 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 = -125.461728388 -125.463768045 -125.463768045 Force two-norm initial, final = 0.640608 1.33181e-11 Force max component initial, final = 0.607275 9.65277e-12 Final line search alpha, max atom move = 1 9.65277e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 79.40 Neigh | 0.14534 | 0.14534 | 0.14534 | 0.0 | 6.93 Comm | 0.093728 | 0.093728 | 0.093728 | 0.0 | 4.47 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.05 Other | | 0.1915 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 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 : 1362859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362859 -125.43329 -125.43329 64.341938 -29.431409 34.716401 187.74082 -125.43329 0 1362900 -125.4344 -125.4344 4.1609241 1.8074593 -2.7471136 13.422426 -125.4344 0 1363000 -125.43445 -125.43445 5.6331305 2.9333804 8.7383968 5.2276143 -125.43445 0 1363100 -125.43446 -125.43446 -0.039887138 -0.024931816 -0.022405369 -0.072324229 -125.43446 0 1363200 -125.43446 -125.43446 -0.0507737 -0.066405261 -0.063819295 -0.022096546 -125.43446 0 1363300 -125.43446 -125.43446 0.053924455 0.057048861 0.033793265 0.070931238 -125.43446 0 1363400 -125.43446 -125.43446 -0.01949248 -0.10966865 -0.054383863 0.10557508 -125.43446 0 1363500 -125.43446 -125.43446 -0.086276078 -0.069048654 -0.066898301 -0.12288128 -125.43446 0 1363600 -125.43446 -125.43446 -0.0095520055 -0.010552997 -0.0039955327 -0.014107487 -125.43446 0 1363700 -125.43446 -125.43446 -0.019959691 -0.020128664 -0.0119284 -0.027822007 -125.43446 0 1363724 -125.43446 -125.43446 -0.0068295659 -0.0073723246 0.0055207216 -0.018637095 -125.43446 0 Loop time of 1.47136 on 1 procs for 865 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 = -125.43328943 -125.434455597 -125.434455597 Force two-norm initial, final = 0.487897 5.62788e-05 Force max component initial, final = 0.4636 4.60212e-05 Final line search alpha, max atom move = 1 4.60212e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 77.54 Neigh | 0.078107 | 0.078107 | 0.078107 | 0.0 | 5.31 Comm | 0.051627 | 0.051627 | 0.051627 | 0.0 | 3.51 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.06 Other | | 0.1996 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 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 : 1363724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363724 -125.415 -125.415 40.743218 -21.120693 22.119223 121.23112 -125.415 0 1363800 -125.41548 -125.41548 -0.87646514 0.65548827 1.8229674 -5.1078511 -125.41548 0 1363900 -125.41549 -125.41549 -0.13312212 -0.17265381 -0.16829883 -0.058413703 -125.41549 0 1364000 -125.41549 -125.41549 -0.21278022 -0.22119284 -0.01102389 -0.40612394 -125.41549 0 1364100 -125.41549 -125.41549 -0.0061161704 -0.040380422 0.089829238 -0.067797328 -125.41549 0 1364200 -125.41549 -125.41549 -3.1568204e-05 -0.00097474251 -0.00037276174 0.0012527996 -125.41549 0 1364300 -125.41549 -125.41549 -2.0489394e-05 8.4606841e-05 0.00026260675 -0.00040868177 -125.41549 0 1364400 -125.41549 -125.41549 -1.106135e-07 -2.7631961e-06 -3.0705227e-07 2.7384078e-06 -125.41549 0 1364480 -125.41549 -125.41549 7.9465022e-09 9.4736377e-09 9.1253161e-09 5.2405529e-09 -125.41549 0 Loop time of 1.5069 on 1 procs for 756 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 = -125.414998722 -125.415489645 -125.415489645 Force two-norm initial, final = 0.315711 4.96279e-11 Force max component initial, final = 0.299419 2.34016e-11 Final line search alpha, max atom move = 1 2.34016e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 80.80 Neigh | 0.079821 | 0.079821 | 0.079821 | 0.0 | 5.30 Comm | 0.040771 | 0.040771 | 0.040771 | 0.0 | 2.71 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.1678 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 1364480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364480 -125.40697 -125.40697 18.661384 -7.885832 9.5006654 54.369317 -125.40697 0 1364500 -125.40706 -125.40706 -9.5440557 -18.561566 -1.3158301 -8.7547705 -125.40706 0 1364600 -125.40707 -125.40707 0.39093533 0.4269762 -0.36307933 1.1089091 -125.40707 0 1364700 -125.40707 -125.40707 0.44498507 0.51399245 0.65357314 0.16738963 -125.40707 0 1364800 -125.40707 -125.40707 0.049852882 0.09703064 0.085539872 -0.033011865 -125.40707 0 1364900 -125.40707 -125.40707 0.081121474 0.05779815 0.047014118 0.13855215 -125.40707 0 1365000 -125.40707 -125.40707 0.034127809 0.10137996 0.055975962 -0.054972493 -125.40707 0 1365100 -125.40707 -125.40707 0.0015061684 0.0021772338 7.356076e-05 0.0022677106 -125.40707 0 1365200 -125.40707 -125.40707 8.4017599e-05 0.0005081832 -0.0003074169 5.1286495e-05 -125.40707 0 1365300 -125.40707 -125.40707 -3.4478402e-08 -6.0719273e-09 -3.3702837e-08 -6.3660442e-08 -125.40707 0 Loop time of 1.31996 on 1 procs for 820 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 = -125.406970919 -125.407070394 -125.407070394 Force two-norm initial, final = 0.140786 2.04609e-10 Force max component initial, final = 0.134299 1.57249e-10 Final line search alpha, max atom move = 1 1.57249e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 84.80 Neigh | 0.023702 | 0.023702 | 0.023702 | 0.0 | 1.80 Comm | 0.042704 | 0.042704 | 0.042704 | 0.0 | 3.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1332 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365300 -125.40916 -125.40916 -5.5030939 0.53710555 -2.6570793 -14.389308 -125.40916 0 1365400 -125.40916 -125.40916 -0.012636717 -0.045669435 -0.013731065 0.021490349 -125.40916 0 1365500 -125.40916 -125.40916 -0.027778262 -0.033624027 -0.046339265 -0.0033714938 -125.40916 0 1365600 -125.40916 -125.40916 -0.002596101 0.0094966574 -0.033919411 0.01663445 -125.40916 0 1365646 -125.40916 -125.40916 0.0010406811 -0.00088115565 0.0048669706 -0.00086377171 -125.40916 0 Loop time of 0.506057 on 1 procs for 346 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 = -125.409159061 -125.409164987 -125.409164987 Force two-norm initial, final = 0.0368028 1.40598e-05 Force max component initial, final = 0.0355454 1.20225e-05 Final line search alpha, max atom move = 1 1.20225e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41784 | 0.41784 | 0.41784 | 0.0 | 82.57 Neigh | 0.015356 | 0.015356 | 0.015356 | 0.0 | 3.03 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.05354 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48642 ave 48642 max 48642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48642 Ave neighs/atom = 419.328 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 : 1365646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365646 -125.42162 -125.42162 -25.803144 13.278681 -13.384121 -77.303992 -125.42162 0 1365700 -125.42182 -125.42182 0.27494523 -2.8441762 -2.1624984 5.8315103 -125.42182 0 1365800 -125.42182 -125.42182 0.15021933 0.28398732 0.091787869 0.074882797 -125.42182 0 1365900 -125.42182 -125.42182 0.077138985 0.13324852 0.11769894 -0.019530505 -125.42182 0 1366000 -125.42182 -125.42182 -0.12398875 -0.12815495 -0.11033537 -0.13347592 -125.42182 0 1366100 -125.42182 -125.42182 0.023741222 0.036539699 0.029573717 0.0051102498 -125.42182 0 1366200 -125.42182 -125.42182 0.029432727 -0.013547937 0.023802684 0.078043433 -125.42182 0 1366300 -125.42182 -125.42182 0.015276484 -0.019561798 0.035760879 0.029630371 -125.42182 0 1366400 -125.42182 -125.42182 0.010696909 0.019255134 0.0058344042 0.0070011886 -125.42182 0 1366500 -125.42182 -125.42182 0.0029009788 0.0044519104 0.00095213506 0.0032988908 -125.42182 0 1366600 -125.42182 -125.42182 0.00010235034 0.00019441173 0.00010235126 1.0288018e-05 -125.42182 0 1366700 -125.42182 -125.42182 6.1323734e-07 4.7923395e-07 1.2264935e-06 1.3398453e-07 -125.42182 0 1366800 -125.42182 -125.42182 3.7505814e-09 6.6443191e-09 -2.2671761e-09 6.8746012e-09 -125.42182 0 1366883 -125.42182 -125.42182 1.156607e-09 1.6263114e-09 -8.3714424e-11 1.9272239e-09 -125.42182 0 Loop time of 2.24926 on 1 procs for 1237 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 = -125.421615127 -125.421823023 -125.421823023 Force two-norm initial, final = 0.200887 6.62005e-12 Force max component initial, final = 0.190958 4.7607e-12 Final line search alpha, max atom move = 1 4.7607e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8557 | 1.8557 | 1.8557 | 0.0 | 82.50 Neigh | 0.067849 | 0.067849 | 0.067849 | 0.0 | 3.02 Comm | 0.082235 | 0.082235 | 0.082235 | 0.0 | 3.66 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.06 Other | | 0.2418 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48642 ave 48642 max 48642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48642 Ave neighs/atom = 419.328 Neighbor list builds = 55 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 : 1366883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366883 -125.44426 -125.44426 -43.96138 25.612408 -22.707795 -134.78875 -125.44426 0 1366900 -125.44485 -125.44485 -7.1416407 -1.1787839 0.84771967 -21.093858 -125.44485 0 1367000 -125.44493 -125.44493 2.0464519 -0.43574983 3.0514557 3.5236499 -125.44493 0 1367100 -125.44494 -125.44494 0.88976371 0.96156612 1.4749012 0.23282381 -125.44494 0 1367200 -125.44494 -125.44494 -0.245934 -0.48868704 -0.086329273 -0.16278568 -125.44494 0 1367300 -125.44494 -125.44494 -0.12639104 -0.22473751 -0.22776562 0.073330012 -125.44494 0 1367400 -125.44494 -125.44494 0.092155904 0.15060126 0.066959476 0.058906975 -125.44494 0 1367500 -125.44494 -125.44494 -0.051288325 0.084828183 -0.090234783 -0.14845838 -125.44494 0 1367600 -125.44494 -125.44494 -0.00061542009 0.012549697 -0.017339736 0.002943779 -125.44494 0 1367700 -125.44494 -125.44494 0.00065516724 -0.00023236904 -0.0051047562 0.0073026269 -125.44494 0 1367800 -125.44494 -125.44494 -0.0010422897 -0.0018908389 -0.00028435391 -0.00095167622 -125.44494 0 1367900 -125.44494 -125.44494 -0.0001632262 0.00064341625 -0.00081129227 -0.00032180258 -125.44494 0 1368000 -125.44494 -125.44494 1.4750748e-05 5.6593818e-05 4.893159e-05 -6.1273165e-05 -125.44494 0 1368100 -125.44494 -125.44494 -4.8503887e-09 -5.367118e-09 -5.046932e-09 -4.1371162e-09 -125.44494 0 1368140 -125.44494 -125.44494 1.4771874e-09 5.4792139e-10 1.5450722e-09 2.3385685e-09 -125.44494 0 Loop time of 1.85448 on 1 procs for 1257 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 = -125.444263486 -125.444943281 -125.444943281 Force two-norm initial, final = 0.351542 7.81133e-12 Force max component initial, final = 0.332931 5.77639e-12 Final line search alpha, max atom move = 1 5.77639e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 80.49 Neigh | 0.091411 | 0.091411 | 0.091411 | 0.0 | 4.93 Comm | 0.082476 | 0.082476 | 0.082476 | 0.0 | 4.45 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.07 Other | | 0.1864 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368140 -125.47691 -125.47691 -63.690572 32.483006 -32.516681 -191.03804 -125.47691 0 1368200 -125.47824 -125.47824 1.203963 1.7513266 1.6280268 0.23253557 -125.47824 0 1368300 -125.47829 -125.47829 0.25302216 0.38973466 0.032080548 0.33725128 -125.47829 0 1368400 -125.47829 -125.47829 0.057812526 -0.042505677 0.0022543894 0.21368886 -125.47829 0 1368500 -125.47829 -125.47829 -0.088254149 -0.11796325 -0.14124018 -0.0055590154 -125.47829 0 1368600 -125.47829 -125.47829 0.028304511 0.0014049567 0.031833964 0.051674612 -125.47829 0 1368700 -125.47829 -125.47829 0.05739305 0.072185217 0.10085821 -0.000864281 -125.47829 0 1368800 -125.47829 -125.47829 -0.004983575 -0.0052271683 -0.00044475933 -0.0092787974 -125.47829 0 1368900 -125.47829 -125.47829 -7.4011163e-05 -0.00011321299 -0.00010812239 -6.9810553e-07 -125.47829 0 1369000 -125.47829 -125.47829 -1.2925962e-08 4.1497812e-08 -2.2955603e-08 -5.7320095e-08 -125.47829 0 1369100 -125.47829 -125.47829 1.0360776e-09 -3.2456714e-09 1.1838193e-10 6.2355223e-09 -125.47829 0 1369115 -125.47829 -125.47829 -3.3737257e-09 7.7219021e-09 -1.3375476e-08 -4.4676034e-09 -125.47829 0 Loop time of 1.6079 on 1 procs for 975 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 = -125.476906296 -125.478286733 -125.478286733 Force two-norm initial, final = 0.496734 4.27054e-11 Force max component initial, final = 0.4718 3.3027e-11 Final line search alpha, max atom move = 1 3.3027e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2854 | 1.2854 | 1.2854 | 0.0 | 79.95 Neigh | 0.10136 | 0.10136 | 0.10136 | 0.0 | 6.30 Comm | 0.05638 | 0.05638 | 0.05638 | 0.0 | 3.51 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.10 Other | | 0.1628 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48722 ave 48722 max 48722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48722 Ave neighs/atom = 420.017 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 : 1369115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369115 -125.51881 -125.51881 -84.453209 40.535648 -46.305464 -247.58981 -125.51881 0 1369200 -125.52103 -125.52103 -11.507556 -16.851152 -14.011523 -3.6599923 -125.52103 0 1369300 -125.52109 -125.52109 -0.016482229 -1.0936156 1.2206197 -0.17645084 -125.52109 0 1369400 -125.52109 -125.52109 0.2445255 0.28987595 0.16630668 0.27739388 -125.52109 0 1369500 -125.52109 -125.52109 0.089027585 0.078242004 0.15015405 0.038686696 -125.52109 0 1369600 -125.52109 -125.52109 0.056872235 -0.0078149481 0.14287062 0.035561032 -125.52109 0 1369700 -125.52109 -125.52109 0.065264093 0.12426776 -0.018529724 0.090054246 -125.52109 0 1369800 -125.52109 -125.52109 0.1157009 0.0036129536 0.2051523 0.13833745 -125.52109 0 1369900 -125.52109 -125.52109 -0.00099435634 -0.0016387759 -0.0013286564 -1.5636773e-05 -125.52109 0 1370000 -125.52109 -125.52109 -2.2641447e-05 -5.1211918e-06 -7.1511714e-05 8.7085646e-06 -125.52109 0 1370100 -125.52109 -125.52109 -2.7831247e-07 1.1856386e-06 1.2253863e-06 -3.2459623e-06 -125.52109 0 1370200 -125.52109 -125.52109 3.8129626e-09 8.6736083e-09 1.9839691e-08 -1.7074411e-08 -125.52109 0 1370278 -125.52109 -125.52109 8.7322929e-09 5.4734985e-09 1.806317e-08 2.6602099e-09 -125.52109 0 Loop time of 2.02596 on 1 procs for 1163 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 = -125.518812116 -125.521086886 -125.521086886 Force two-norm initial, final = 0.644184 4.85121e-11 Force max component initial, final = 0.611341 4.45909e-11 Final line search alpha, max atom move = 1 4.45909e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5948 | 1.5948 | 1.5948 | 0.0 | 78.72 Neigh | 0.13941 | 0.13941 | 0.13941 | 0.0 | 6.88 Comm | 0.091274 | 0.091274 | 0.091274 | 0.0 | 4.51 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.02 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.07 Other | | 0.1986 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48754 ave 48754 max 48754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48754 Ave neighs/atom = 420.293 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370278 -125.56871 -125.56871 -98.844995 48.226585 -56.931311 -287.83026 -125.56871 0 1370300 -125.57149 -125.57149 3.1834786 12.715738 70.258565 -73.423867 -125.57149 0 1370400 -125.57183 -125.57183 -0.49223643 -0.52907545 -0.46108486 -0.48654896 -125.57183 0 1370500 -125.57185 -125.57185 -0.10512988 -0.16520907 0.045151841 -0.19533243 -125.57185 0 1370600 -125.57185 -125.57185 0.34703168 0.44235364 0.5078792 0.090862202 -125.57185 0 1370700 -125.57185 -125.57185 0.036104185 -0.025722189 0.0078729971 0.12616175 -125.57185 0 1370800 -125.57185 -125.57185 -0.0011158794 -0.0055473656 0.0045421632 -0.0023424356 -125.57185 0 1370900 -125.57185 -125.57185 -0.00028989054 -0.00051112026 -0.00034723532 -1.1316031e-05 -125.57185 0 1371000 -125.57185 -125.57185 6.9366494e-08 1.2467426e-07 3.0350361e-08 5.3074857e-08 -125.57185 0 1371100 -125.57185 -125.57185 3.9894703e-09 2.9587165e-09 4.3604424e-09 4.6492521e-09 -125.57185 0 1371139 -125.57185 -125.57185 1.5106155e-09 1.7093615e-10 8.5467535e-09 -4.1858432e-09 -125.57185 0 Loop time of 2.20949 on 1 procs for 861 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 = -125.568712334 -125.571854552 -125.571854552 Force two-norm initial, final = 0.750763 2.36367e-11 Force max component initial, final = 0.710516 2.10925e-11 Final line search alpha, max atom move = 1 2.10925e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6478 | 1.6478 | 1.6478 | 0.0 | 74.58 Neigh | 0.20729 | 0.20729 | 0.20729 | 0.0 | 9.38 Comm | 0.08726 | 0.08726 | 0.08726 | 0.0 | 3.95 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.2659 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48794 ave 48794 max 48794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48794 Ave neighs/atom = 420.638 Neighbor list builds = 115 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 : 1371139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371139 -125.62398 -125.62398 -110.69104 55.336391 -69.117737 -318.29178 -125.62398 0 1371200 -125.62755 -125.62755 14.109214 17.750483 6.5434298 18.033731 -125.62755 0 1371300 -125.62776 -125.62776 0.66663758 -0.87393612 -0.3159684 3.1898173 -125.62776 0 1371400 -125.62777 -125.62777 0.40707725 0.085891374 0.76377328 0.37156709 -125.62777 0 1371500 -125.62777 -125.62777 0.0039825395 0.19082539 0.0022548477 -0.18113262 -125.62777 0 1371600 -125.62777 -125.62777 0.038697206 0.072575109 0.089101079 -0.045584569 -125.62777 0 1371700 -125.62777 -125.62777 0.0008244778 0.0014012451 0.0006375526 0.00043463566 -125.62777 0 1371800 -125.62777 -125.62777 0.00016937322 0.00026005781 -1.4253622e-06 0.00024948721 -125.62777 0 1371900 -125.62777 -125.62777 -2.0169611e-08 -6.4321395e-08 -8.2600595e-08 8.6413158e-08 -125.62777 0 1371929 -125.62777 -125.62777 1.5948132e-08 -6.0249628e-08 -3.7856605e-08 1.4595063e-07 -125.62777 0 Loop time of 1.42852 on 1 procs for 790 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 = -125.623976599 -125.627769181 -125.627769181 Force two-norm initial, final = 0.833267 4.01124e-10 Force max component initial, final = 0.785472 3.60191e-10 Final line search alpha, max atom move = 1 3.60191e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 76.76 Neigh | 0.13183 | 0.13183 | 0.13183 | 0.0 | 9.23 Comm | 0.053489 | 0.053489 | 0.053489 | 0.0 | 3.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1454 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48794 ave 48794 max 48794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48794 Ave neighs/atom = 420.638 Neighbor list builds = 101 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 : 1371929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371929 -125.67985 -125.67985 -104.78794 65.702125 -73.669543 -306.3964 -125.67985 0 1372000 -125.68347 -125.68347 19.777139 13.284591 34.391067 11.655757 -125.68347 0 1372100 -125.68354 -125.68354 0.15441716 0.63240586 0.40653762 -0.57569199 -125.68354 0 1372200 -125.68354 -125.68354 0.071209522 0.15786794 0.077843953 -0.02208333 -125.68354 0 1372300 -125.68354 -125.68354 -0.84467193 -0.95472212 -0.61273057 -0.96656309 -125.68354 0 1372400 -125.68354 -125.68354 -0.0095771133 -0.034294356 0.027904953 -0.022341938 -125.68354 0 1372500 -125.68354 -125.68354 0.036951946 -0.012680481 0.090092312 0.033444005 -125.68354 0 1372600 -125.68354 -125.68354 0.0011496616 0.0015509178 0.013755904 -0.011857836 -125.68354 0 1372653 -125.68354 -125.68354 -0.00084606148 0.00019942156 -8.7130709e-05 -0.0026504753 -125.68354 0 Loop time of 1.53349 on 1 procs for 724 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 = -125.679850836 -125.683542793 -125.683542793 Force two-norm initial, final = 0.812312 8.56468e-06 Force max component initial, final = 0.755866 6.53903e-06 Final line search alpha, max atom move = 1 6.53903e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 75.47 Neigh | 0.18941 | 0.18941 | 0.18941 | 0.0 | 12.35 Comm | 0.044349 | 0.044349 | 0.044349 | 0.0 | 2.89 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.05 Other | | 0.1414 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48834 ave 48834 max 48834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48834 Ave neighs/atom = 420.983 Neighbor list builds = 97 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 : 1372653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372653 -125.72828 -125.72828 -91.210874 69.423928 -78.402867 -264.65368 -125.72828 0 1372700 -125.73085 -125.73085 -29.770384 -54.807096 -10.445279 -24.058778 -125.73085 0 1372800 -125.73099 -125.73099 0.41506398 0.65006981 0.28421997 0.31090217 -125.73099 0 1372900 -125.731 -125.731 -0.054940918 -0.07637336 -0.057733218 -0.030716178 -125.731 0 1373000 -125.731 -125.731 -0.056662074 -0.037178739 -0.066381865 -0.066425619 -125.731 0 1373100 -125.731 -125.731 2.3267558e-05 0.00043600009 -0.00027813871 -8.8058708e-05 -125.731 0 1373200 -125.731 -125.731 -7.8447565e-06 -8.4152837e-06 -4.8290452e-06 -1.0289941e-05 -125.731 0 1373300 -125.731 -125.731 -1.4330582e-10 -8.3326359e-10 1.4938479e-09 -1.0905018e-09 -125.731 0 1373331 -125.731 -125.731 3.9273194e-10 5.5098668e-10 8.3592211e-10 -2.0871296e-10 -125.731 0 Loop time of 1.33058 on 1 procs for 678 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 = -125.728275938 -125.730996607 -125.730996607 Force two-norm initial, final = 0.717134 3.38334e-12 Force max component initial, final = 0.652686 2.06126e-12 Final line search alpha, max atom move = 1 2.06126e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 79.36 Neigh | 0.11422 | 0.11422 | 0.11422 | 0.0 | 8.58 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 3.36 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.06 Other | | 0.1148 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 1373331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373331 -125.75841 -125.75841 -53.569645 74.738071 -75.875375 -159.57163 -125.75841 0 1373400 -125.7594 -125.7594 -4.1947052 8.0010795 -13.833319 -6.751876 -125.7594 0 1373500 -125.75943 -125.75943 -1.1184962 -2.3798262 0.048833264 -1.0244958 -125.75943 0 1373600 -125.75943 -125.75943 -0.029011992 0.078339427 0.096506886 -0.26188229 -125.75943 0 1373700 -125.75943 -125.75943 -0.01038449 -0.0080453128 -0.012108516 -0.010999643 -125.75943 0 1373753 -125.75943 -125.75943 -0.0052716322 -0.0066604472 -0.0039829796 -0.0051714698 -125.75943 0 Loop time of 0.806598 on 1 procs for 422 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 = -125.758409488 -125.759432389 -125.759432389 Force two-norm initial, final = 0.481612 2.4427e-05 Force max component initial, final = 0.393432 1.64162e-05 Final line search alpha, max atom move = 1 1.64162e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57213 | 0.57213 | 0.57213 | 0.0 | 70.93 Neigh | 0.13116 | 0.13116 | 0.13116 | 0.0 | 16.26 Comm | 0.029791 | 0.029791 | 0.029791 | 0.0 | 3.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.07294 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 1373753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373753 -125.75873 -125.75873 2.6713944 73.649382 -65.807191 0.17199229 -125.75873 0 1373800 -125.75875 -125.75875 -0.056086096 -0.038320888 -0.07692923 -0.05300817 -125.75875 0 1373900 -125.75875 -125.75875 1.9472352e-05 4.5039348e-05 3.176381e-05 -1.8386101e-05 -125.75875 0 1374000 -125.75875 -125.75875 1.1513432e-06 1.5528959e-06 1.2543805e-06 6.4675327e-07 -125.75875 0 1374100 -125.75875 -125.75875 -1.0472248e-07 -9.0896373e-08 -1.3098021e-07 -9.2290847e-08 -125.75875 0 1374200 -125.75875 -125.75875 -1.2779434e-08 -5.3981483e-09 -2.225466e-08 -1.0685492e-08 -125.75875 0 1374247 -125.75875 -125.75875 -4.2689804e-10 -8.7127234e-10 3.9269047e-10 -8.0211225e-10 -125.75875 0 Loop time of 0.748791 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.758725156 -125.75874788 -125.75874788 Force two-norm initial, final = 0.243478 4.29317e-12 Force max component initial, final = 0.18156 2.14757e-12 Final line search alpha, max atom move = 1 2.14757e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63613 | 0.63613 | 0.63613 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 3.64 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.08467 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 1374247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374247 -125.72335 -125.72335 70.533635 64.863672 -50.050396 196.78763 -125.72335 0 1374300 -125.72466 -125.72466 -13.031577 4.3431302 -26.49722 -16.94064 -125.72466 0 1374400 -125.72474 -125.72474 0.64834601 0.060996921 1.1581942 0.72584689 -125.72474 0 1374500 -125.72474 -125.72474 0.093627328 0.062160471 0.16856944 0.050152076 -125.72474 0 1374600 -125.72474 -125.72474 0.084409447 -0.64421268 0.48645559 0.41098543 -125.72474 0 1374700 -125.72474 -125.72474 0.022954356 0.018803682 0.041163753 0.0088956334 -125.72474 0 1374800 -125.72474 -125.72474 -0.0021898941 0.0044412815 -0.0096953138 -0.0013156499 -125.72474 0 1374900 -125.72474 -125.72474 -0.0081938504 -0.016798989 0.010001754 -0.017784317 -125.72474 0 1375000 -125.72474 -125.72474 9.2151433e-06 0.00025821421 -0.00030463555 7.406677e-05 -125.72474 0 1375100 -125.72474 -125.72474 7.3457445e-07 7.4340873e-07 2.5268805e-07 1.2076266e-06 -125.72474 0 1375200 -125.72474 -125.72474 3.6686768e-09 5.1489343e-09 -5.2135253e-08 5.7992349e-08 -125.72474 0 1375247 -125.72474 -125.72474 1.1030696e-08 3.9639195e-08 -1.0275927e-08 3.7288206e-09 -125.72474 0 Loop time of 1.81015 on 1 procs for 1000 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 = -125.723351399 -125.724741655 -125.724741655 Force two-norm initial, final = 0.537362 1.01598e-10 Force max component initial, final = 0.485121 9.7732e-11 Final line search alpha, max atom move = 1 9.7732e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4853 | 1.4853 | 1.4853 | 0.0 | 82.05 Neigh | 0.081249 | 0.081249 | 0.081249 | 0.0 | 4.49 Comm | 0.060945 | 0.060945 | 0.060945 | 0.0 | 3.37 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.06 Other | | 0.1813 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 1375247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375247 -125.65709 -125.65709 135.88706 50.264473 -29.565019 386.96172 -125.65709 0 1375300 -125.66193 -125.66193 -40.85808 -10.054909 -76.313736 -36.205596 -125.66193 0 1375400 -125.6621 -125.6621 -0.45043766 -0.91342283 -0.95426275 0.51637259 -125.6621 0 1375500 -125.6621 -125.6621 0.10064939 -0.31926498 0.59976648 0.021446674 -125.6621 0 1375600 -125.6621 -125.6621 0.27309171 0.011219651 2.0070337 -1.1989782 -125.6621 0 1375700 -125.6621 -125.6621 -0.049546461 -0.067961237 -0.02988542 -0.050792726 -125.6621 0 1375800 -125.6621 -125.6621 -0.003383896 -0.0044208018 0.0016286462 -0.0073595326 -125.6621 0 1375900 -125.6621 -125.6621 -0.021467569 -0.041958828 -0.018256289 -0.0041875894 -125.6621 0 1376000 -125.6621 -125.6621 -0.01243609 -0.026011713 -0.0044311649 -0.0068653933 -125.6621 0 1376100 -125.6621 -125.6621 -9.9571433e-05 -7.6519916e-05 -0.00018751422 -3.4680167e-05 -125.6621 0 1376200 -125.6621 -125.6621 -2.3612789e-05 -3.5757195e-05 4.8240979e-06 -3.990527e-05 -125.6621 0 1376300 -125.6621 -125.6621 -2.8943677e-08 9.2210071e-08 -1.0724693e-08 -1.6831641e-07 -125.6621 0 1376400 -125.6621 -125.6621 6.4632421e-08 5.8845551e-08 5.337412e-08 8.1677593e-08 -125.6621 0 1376500 -125.6621 -125.6621 -2.1182558e-09 -1.579404e-09 -2.111031e-09 -2.6643323e-09 -125.6621 0 1376535 -125.6621 -125.6621 -2.199287e-10 -6.4351788e-10 -7.9522512e-10 7.7895689e-10 -125.6621 0 Loop time of 2.66938 on 1 procs for 1288 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 = -125.657092158 -125.66209687 -125.66209687 Force two-norm initial, final = 0.989373 5.34319e-12 Force max component initial, final = 0.954112 1.96148e-12 Final line search alpha, max atom move = 1 1.96148e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2547 | 2.2547 | 2.2547 | 0.0 | 84.47 Neigh | 0.087949 | 0.087949 | 0.087949 | 0.0 | 3.29 Comm | 0.08761 | 0.08761 | 0.08761 | 0.0 | 3.28 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.06 Other | | 0.2372 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48872 ave 48872 max 48872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48872 Ave neighs/atom = 421.31 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 : 1376535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376535 -125.57271 -125.57271 181.26896 29.030051 -10.871612 525.64844 -125.57271 0 1376600 -125.58106 -125.58106 -3.1732738 -4.9206256 -9.0847423 4.4855464 -125.58106 0 1376700 -125.58141 -125.58141 1.393788 2.1175504 6.5042263 -4.4404127 -125.58141 0 1376800 -125.58141 -125.58141 -0.29224014 -0.4026597 -0.58094165 0.10688093 -125.58141 0 1376900 -125.58142 -125.58142 0.20165303 0.33933502 0.058745637 0.20687845 -125.58142 0 1377000 -125.58142 -125.58142 -0.024160652 -0.23895623 -0.12158001 0.28805428 -125.58142 0 1377100 -125.58142 -125.58142 0.0011428116 -0.017108984 0.0083496907 0.012187728 -125.58142 0 1377200 -125.58142 -125.58142 -5.5546326e-05 -0.0012175145 -0.00011453082 0.0011654063 -125.58142 0 1377300 -125.58142 -125.58142 7.3608831e-08 -2.6969044e-07 4.2863202e-07 6.1884912e-08 -125.58142 0 1377385 -125.58142 -125.58142 6.8745625e-10 3.9548151e-10 1.9240555e-09 -2.571683e-10 -125.58142 0 Loop time of 1.5104 on 1 procs for 850 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.572705292 -125.581416516 -125.581416516 Force two-norm initial, final = 1.33137 5.9031e-12 Force max component initial, final = 1.29651 4.74779e-12 Final line search alpha, max atom move = 1 4.74779e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 76.33 Neigh | 0.18387 | 0.18387 | 0.18387 | 0.0 | 12.17 Comm | 0.04806 | 0.04806 | 0.04806 | 0.0 | 3.18 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.1244 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 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 : 1377385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377385 -125.48321 -125.48321 197.3691 4.280602 1.2042381 586.62247 -125.48321 0 1377400 -125.49221 -125.49221 -113.76338 -219.27382 -53.192624 -68.823702 -125.49221 0 1377500 -125.49377 -125.49377 -1.0532554 1.316219 -2.2999099 -2.1760753 -125.49377 0 1377600 -125.49384 -125.49384 -0.27290797 -0.33036535 -0.074105853 -0.41425271 -125.49384 0 1377700 -125.49384 -125.49384 0.32010394 0.38839068 0.095284284 0.47663685 -125.49384 0 1377800 -125.49384 -125.49384 0.52392331 0.18506661 -0.16276359 1.5494669 -125.49384 0 1377900 -125.49384 -125.49384 0.089916757 0.085022144 0.25166346 -0.066935332 -125.49384 0 1378000 -125.49384 -125.49384 -0.074048536 -0.070705551 -0.14326251 -0.0081775485 -125.49384 0 1378100 -125.49384 -125.49384 0.15312188 0.28120455 -0.050393071 0.22855415 -125.49384 0 1378200 -125.49384 -125.49384 0.018811819 -0.00013000639 0.013964085 0.042601378 -125.49384 0 1378300 -125.49384 -125.49384 0.0036721544 -8.0223106e-05 0.0052077678 0.0058889186 -125.49384 0 1378400 -125.49384 -125.49384 2.3042833e-06 7.3875859e-06 -5.2433454e-07 4.9598406e-08 -125.49384 0 1378500 -125.49384 -125.49384 9.0469358e-09 3.3661542e-06 -3.2585183e-06 -8.0495133e-08 -125.49384 0 1378600 -125.49384 -125.49384 -2.1569841e-09 1.6271406e-09 -6.1777937e-09 -1.9202991e-09 -125.49384 0 1378700 -125.49384 -125.49384 -1.5492918e-09 6.7043931e-09 -3.8365235e-09 -7.5157452e-09 -125.49384 0 1378770 -125.49384 -125.49384 -1.9567307e-09 -2.0287777e-09 -6.5156637e-10 -3.189848e-09 -125.49384 0 Loop time of 2.45544 on 1 procs for 1385 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 = -125.483209447 -125.493839259 -125.493839259 Force two-norm initial, final = 1.4838 1.05059e-11 Force max component initial, final = 1.44757 7.87078e-12 Final line search alpha, max atom move = 1 7.87078e-12 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0069 | 2.0069 | 2.0069 | 0.0 | 81.73 Neigh | 0.11337 | 0.11337 | 0.11337 | 0.0 | 4.62 Comm | 0.076648 | 0.076648 | 0.076648 | 0.0 | 3.12 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.06 Other | | 0.2567 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378770 -125.39707 -125.39707 197.93943 -10.273045 7.8351441 596.25618 -125.39707 0 1378800 -125.40665 -125.40665 -2.3586838 9.9762297 -6.6833466 -10.368934 -125.40665 0 1378900 -125.40772 -125.40772 -0.025254569 -2.9998205 1.3830286 1.5410282 -125.40772 0 1379000 -125.40773 -125.40773 0.33111637 0.30882397 0.42275355 0.26177159 -125.40773 0 1379100 -125.40774 -125.40774 0.027467968 -0.053988593 -0.02146798 0.15786048 -125.40774 0 1379200 -125.40774 -125.40774 -0.15132761 -0.29139618 -0.048220609 -0.11436605 -125.40774 0 1379300 -125.40774 -125.40774 0.0050114517 0.016492677 -0.030850758 0.029392435 -125.40774 0 1379396 -125.40774 -125.40774 0.01683805 0.054181666 0.0037974596 -0.007464975 -125.40774 0 Loop time of 1.30626 on 1 procs for 626 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 = -125.397068246 -125.407735451 -125.407735451 Force two-norm initial, final = 1.508 0.000136009 Force max component initial, final = 1.47211 0.000133857 Final line search alpha, max atom move = 1 0.000133857 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9428 | 0.9428 | 0.9428 | 0.0 | 72.18 Neigh | 0.19779 | 0.19779 | 0.19779 | 0.0 | 15.14 Comm | 0.052776 | 0.052776 | 0.052776 | 0.0 | 4.04 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.05 Other | | 0.1121 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379396 -125.31861 -125.31861 184.4825 -21.492953 11.424152 563.51632 -125.31861 0 1379400 -125.32026 -125.32026 -319.16078 -518.00248 -560.39796 120.91809 -125.32026 0 1379500 -125.32799 -125.32799 -5.6469481 -11.98535 7.6900315 -12.645526 -125.32799 0 1379600 -125.32806 -125.32806 0.53207076 0.40752262 0.29416621 0.89452345 -125.32806 0 1379700 -125.32806 -125.32806 0.22639613 0.52394038 -0.35521295 0.51046097 -125.32806 0 1379800 -125.32806 -125.32806 -0.26247705 0.143848 -0.66220063 -0.26907854 -125.32806 0 1379900 -125.32806 -125.32806 -0.049340466 -0.16085484 -0.054530228 0.067363668 -125.32806 0 1380000 -125.32806 -125.32806 -0.027662298 -0.049379052 0.029265291 -0.062873132 -125.32806 0 1380100 -125.32806 -125.32806 0.029925183 -0.31730523 0.58568618 -0.17860539 -125.32806 0 1380200 -125.32806 -125.32806 -0.020095657 -0.023376899 -0.0059591962 -0.030950877 -125.32806 0 1380300 -125.32806 -125.32806 -0.0083189265 -0.005893916 -0.020555224 0.0014923599 -125.32806 0 1380400 -125.32806 -125.32806 -0.014868066 -0.011116692 -0.021104603 -0.012382902 -125.32806 0 1380500 -125.32806 -125.32806 4.4026114e-05 -0.0022825017 0.00031898268 0.0020955974 -125.32806 0 1380600 -125.32806 -125.32806 9.501286e-05 0.00011646107 0.00011569996 5.2877554e-05 -125.32806 0 1380700 -125.32806 -125.32806 5.5397096e-06 1.1243853e-05 1.2265813e-05 -6.8905364e-06 -125.32806 0 1380800 -125.32806 -125.32806 1.4595693e-07 1.123916e-07 8.2821233e-08 2.4265795e-07 -125.32806 0 1380900 -125.32806 -125.32806 -1.6350654e-08 -2.8520199e-09 -9.8989026e-10 -4.5210051e-08 -125.32806 0 1380938 -125.32806 -125.32806 -3.5468534e-10 -1.3562015e-09 -1.5881769e-09 1.8803224e-09 -125.32806 0 Loop time of 2.29741 on 1 procs for 1542 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 = -125.318606151 -125.328062378 -125.328062378 Force two-norm initial, final = 1.42599 7.73383e-12 Force max component initial, final = 1.39202 4.6447e-12 Final line search alpha, max atom move = 1 4.6447e-12 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8308 | 1.8308 | 1.8308 | 0.0 | 79.69 Neigh | 0.14109 | 0.14109 | 0.14109 | 0.0 | 6.14 Comm | 0.099927 | 0.099927 | 0.099927 | 0.0 | 4.35 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.07 Other | | 0.2236 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380938 -125.35282 -125.35282 -53.199504 -11.45502 14.28349 -162.42698 -125.35282 0 1381000 -125.35371 -125.35371 2.8394447 4.6021421 6.6230428 -2.7068508 -125.35371 0 1381100 -125.35374 -125.35374 -0.090086372 -0.25672099 0.10012722 -0.11366534 -125.35374 0 1381200 -125.35374 -125.35374 -0.1269771 -0.086555499 -0.37091775 0.076541943 -125.35374 0 1381300 -125.35374 -125.35374 -0.10057039 -0.24693401 0.020951128 -0.075728285 -125.35374 0 1381400 -125.35374 -125.35374 -0.011196129 -0.020002091 -0.0070671813 -0.0065191142 -125.35374 0 1381434 -125.35374 -125.35374 -0.0014318553 -0.0041143555 0.004228164 -0.0044093744 -125.35374 0 Loop time of 0.719105 on 1 procs for 496 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 = -125.352817854 -125.353737203 -125.353737203 Force two-norm initial, final = 0.412903 1.83614e-05 Force max component initial, final = 0.401447 1.08981e-05 Final line search alpha, max atom move = 1 1.08981e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55207 | 0.55207 | 0.55207 | 0.0 | 76.77 Neigh | 0.059388 | 0.059388 | 0.059388 | 0.0 | 8.26 Comm | 0.02696 | 0.02696 | 0.02696 | 0.0 | 3.75 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.07 Other | | 0.08009 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 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 : 1381434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381434 -125.27578 -125.27578 165.50087 -28.476641 17.541611 507.43762 -125.27578 0 1381500 -125.28316 -125.28316 -23.511109 -3.7502006 -31.188537 -35.594589 -125.28316 0 1381600 -125.28335 -125.28335 1.0810659 -0.28180098 1.6851188 1.8398798 -125.28335 0 1381700 -125.28336 -125.28336 -0.22212003 0.061427205 -1.337214 0.60942671 -125.28336 0 1381800 -125.28336 -125.28336 -0.015295799 -0.064298793 0.089396127 -0.070984733 -125.28336 0 1381900 -125.28336 -125.28336 -0.20980191 -0.21893925 -0.019436419 -0.39103007 -125.28336 0 1382000 -125.28336 -125.28336 -0.021478623 0.086102147 -0.087064956 -0.06347306 -125.28336 0 1382100 -125.28336 -125.28336 0.24869415 0.11462207 0.19432163 0.43713874 -125.28336 0 1382200 -125.28336 -125.28336 0.0038975658 -0.0050025766 0.010147796 0.0065474777 -125.28336 0 1382300 -125.28336 -125.28336 1.1053979e-05 2.2626017e-05 -6.9270695e-05 7.9806615e-05 -125.28336 0 1382374 -125.28336 -125.28336 4.8417604e-05 7.8417522e-05 5.5207293e-05 1.1627996e-05 -125.28336 0 Loop time of 1.50474 on 1 procs for 940 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 = -125.275777006 -125.283359337 -125.283359337 Force two-norm initial, final = 1.28489 2.44502e-07 Force max component initial, final = 1.25394 1.93888e-07 Final line search alpha, max atom move = 1 1.93888e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 77.14 Neigh | 0.13586 | 0.13586 | 0.13586 | 0.0 | 9.03 Comm | 0.057192 | 0.057192 | 0.057192 | 0.0 | 3.80 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.07 Other | | 0.1497 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 137 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382374 -125.21707 -125.21707 139.70151 -32.584838 14.718727 436.97064 -125.21707 0 1382400 -125.22213 -125.22213 -77.928471 -57.526232 -50.700012 -125.55917 -125.22213 0 1382500 -125.22274 -125.22274 -0.58657893 -0.67983342 -0.60537666 -0.47452672 -125.22274 0 1382600 -125.22278 -125.22278 -0.58618944 0.52856212 -1.923602 -0.3635284 -125.22278 0 1382700 -125.22278 -125.22278 -0.084862029 0.12237875 -0.23642654 -0.14053829 -125.22278 0 1382800 -125.22278 -125.22278 -7.0638775e-05 -0.0088489338 0.0037044379 0.0049325795 -125.22278 0 1382900 -125.22278 -125.22278 -0.0050405037 -0.0075291947 -0.0017156648 -0.0058766518 -125.22278 0 1383000 -125.22278 -125.22278 -0.00030795491 -0.00064021609 7.5382226e-05 -0.00035903088 -125.22278 0 1383100 -125.22278 -125.22278 -2.3033817e-07 -2.3173202e-07 -6.0408818e-07 1.4480571e-07 -125.22278 0 1383200 -125.22278 -125.22278 -1.0713069e-08 -4.181285e-08 2.7174765e-08 -1.7501121e-08 -125.22278 0 1383300 -125.22278 -125.22278 -1.0180867e-08 -1.7533461e-08 -1.5158632e-08 2.1494913e-09 -125.22278 0 1383383 -125.22278 -125.22278 1.2808197e-09 7.2561781e-10 1.4161329e-09 1.7007084e-09 -125.22278 0 Loop time of 1.56772 on 1 procs for 1009 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 = -125.217066431 -125.222784973 -125.222784973 Force two-norm initial, final = 1.10818 7.69663e-12 Force max component initial, final = 1.08033 4.20464e-12 Final line search alpha, max atom move = 1 4.20464e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 78.66 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 7.57 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 3.79 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.07 Other | | 0.1552 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383383 -125.16827 -125.16827 115.69906 -31.616572 13.151757 365.56201 -125.16827 0 1383400 -125.17172 -125.17172 -8.3753345 -6.0627921 -6.0932259 -12.969985 -125.17172 0 1383500 -125.17227 -125.17227 -5.5695379 -5.3624948 -5.2082271 -6.1378919 -125.17227 0 1383600 -125.17232 -125.17232 0.0070306715 0.11328326 0.0090708139 -0.10126206 -125.17232 0 1383700 -125.17232 -125.17232 -0.020933431 -0.045372387 -0.075674821 0.058246914 -125.17232 0 1383800 -125.17232 -125.17232 9.3776091e-06 0.00015695217 0.00012565822 -0.00025447757 -125.17232 0 1383900 -125.17232 -125.17232 2.5882175e-06 4.099773e-07 -2.3634482e-07 7.5910199e-06 -125.17232 0 1384000 -125.17232 -125.17232 5.0060331e-08 9.84238e-08 8.7307134e-09 4.3026479e-08 -125.17232 0 1384091 -125.17232 -125.17232 5.0665323e-10 -2.8190395e-10 2.5849124e-10 1.5433724e-09 -125.17232 0 Loop time of 1.15113 on 1 procs for 708 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 = -125.168266511 -125.172318698 -125.172318698 Force two-norm initial, final = 0.928095 4.30532e-12 Force max component initial, final = 0.904169 3.8173e-12 Final line search alpha, max atom move = 1 3.8173e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88017 | 0.88017 | 0.88017 | 0.0 | 76.46 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 10.18 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 3.84 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1086 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 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 : 1384091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384091 -125.12925 -125.12925 93.752593 -25.936579 11.779029 295.41533 -125.12925 0 1384100 -125.1312 -125.1312 119.47316 203.31673 29.528981 125.57378 -125.1312 0 1384200 -125.13189 -125.13189 -0.25890854 -4.1978917 -0.62247544 4.0436415 -125.13189 0 1384300 -125.13191 -125.13191 0.22528986 0.27114778 -0.027706929 0.43242873 -125.13191 0 1384400 -125.13191 -125.13191 -0.1063717 -0.24698283 -0.10668231 0.034550036 -125.13191 0 1384479 -125.13191 -125.13191 -0.0013938213 -0.0019873106 0.0011463896 -0.0033405429 -125.13191 0 Loop time of 0.689628 on 1 procs for 388 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 = -125.129253864 -125.131912011 -125.131912011 Force two-norm initial, final = 0.750042 1.07483e-05 Force max component initial, final = 0.730935 8.26539e-06 Final line search alpha, max atom move = 1 8.26539e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47424 | 0.47424 | 0.47424 | 0.0 | 68.77 Neigh | 0.11818 | 0.11818 | 0.11818 | 0.0 | 17.14 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 5.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.05981 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384479 -125.09974 -125.09974 69.92942 -21.625315 8.1411303 223.27245 -125.09974 0 1384500 -125.10107 -125.10107 -31.692578 28.54816 -40.886371 -82.739524 -125.10107 0 1384600 -125.10127 -125.10127 -5.7869045 -6.8668231 3.8109104 -14.304801 -125.10127 0 1384700 -125.10128 -125.10128 -0.13406182 -0.54133458 0.38218367 -0.24303455 -125.10128 0 1384800 -125.10128 -125.10128 0.76213945 1.2970441 1.5713015 -0.58192726 -125.10128 0 1384900 -125.10128 -125.10128 0.014307831 0.035017372 0.0080686456 -0.00016252362 -125.10128 0 1385000 -125.10128 -125.10128 0.012543709 -0.016967045 0.02887111 0.025727062 -125.10128 0 1385100 -125.10128 -125.10128 0.00062835838 0.00013927948 0.00083133915 0.00091445652 -125.10128 0 1385200 -125.10128 -125.10128 -0.0032677417 -0.0018806098 -0.00053406188 -0.0073885533 -125.10128 0 1385300 -125.10128 -125.10128 3.0166115e-07 -1.5566864e-06 2.394082e-06 6.7587824e-08 -125.10128 0 1385400 -125.10128 -125.10128 -1.4370283e-10 7.4027888e-10 3.2113374e-10 -1.4925211e-09 -125.10128 0 1385500 -125.10128 -125.10128 -2.0379668e-10 -3.4100869e-11 1.041364e-09 -1.6186532e-09 -125.10128 0 1385537 -125.10128 -125.10128 -2.4150129e-10 5.0077631e-10 4.1786565e-10 -1.6431458e-09 -125.10128 0 Loop time of 1.58692 on 1 procs for 1058 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 = -125.099741014 -125.101282969 -125.101282969 Force two-norm initial, final = 0.567297 5.18342e-12 Force max component initial, final = 0.552601 4.0668e-12 Final line search alpha, max atom move = 1 4.0668e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 81.43 Neigh | 0.087596 | 0.087596 | 0.087596 | 0.0 | 5.52 Comm | 0.056718 | 0.056718 | 0.056718 | 0.0 | 3.57 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.07 Other | | 0.149 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1385537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385537 -125.07942 -125.07942 48.16852 -16.770798 7.0500315 154.22633 -125.07942 0 1385600 -125.08013 -125.08013 1.2889784 -2.2452243 1.9310776 4.1810819 -125.08013 0 1385700 -125.08016 -125.08016 -0.53565721 -0.57443294 -1.8738213 0.84128257 -125.08016 0 1385800 -125.08016 -125.08016 0.14944907 0.65478999 0.28056294 -0.48700571 -125.08016 0 1385900 -125.08016 -125.08016 0.085925139 0.14025783 0.078377624 0.039139966 -125.08016 0 1386000 -125.08016 -125.08016 0.070434561 0.037903722 0.067966965 0.105433 -125.08016 0 1386100 -125.08016 -125.08016 0.11789992 0.15582995 0.133885 0.063984802 -125.08016 0 1386200 -125.08016 -125.08016 0.09306046 0.059301631 0.14531194 0.07456781 -125.08016 0 1386300 -125.08016 -125.08016 0.023640992 -0.023326814 0.05504143 0.039208359 -125.08016 0 1386333 -125.08016 -125.08016 -0.00165974 -0.00095135304 0.0013149286 -0.0053427957 -125.08016 0 Loop time of 1.21807 on 1 procs for 796 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 = -125.079415521 -125.080157994 -125.080157994 Force two-norm initial, final = 0.392386 3.02319e-05 Force max component initial, final = 0.3818 1.32265e-05 Final line search alpha, max atom move = 1 1.32265e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94458 | 0.94458 | 0.94458 | 0.0 | 77.55 Neigh | 0.095798 | 0.095798 | 0.095798 | 0.0 | 7.86 Comm | 0.044756 | 0.044756 | 0.044756 | 0.0 | 3.67 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.1319 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1386333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386333 -125.06804 -125.06804 28.883751 -5.6565237 4.0391699 88.268606 -125.06804 0 1386400 -125.06827 -125.06827 -2.9002637 -5.2170888 -0.1328573 -3.3508452 -125.06827 0 1386500 -125.06828 -125.06828 0.021966218 0.13688914 0.086671728 -0.15766221 -125.06828 0 1386600 -125.06828 -125.06828 0.22999628 0.16667128 0.34094622 0.18237134 -125.06828 0 1386700 -125.06828 -125.06828 -0.16971114 -0.10053469 -0.55954873 0.15095 -125.06828 0 1386800 -125.06828 -125.06828 -0.019791219 -0.009973637 -0.034013644 -0.015386375 -125.06828 0 1386900 -125.06828 -125.06828 -0.00050089539 -0.0034172893 0.0016142613 0.00030034186 -125.06828 0 1387000 -125.06828 -125.06828 -2.5431137e-05 2.1546289e-05 -9.7290294e-05 -5.4940643e-07 -125.06828 0 1387015 -125.06828 -125.06828 0.00013893682 0.00015358416 9.3120299e-05 0.000170106 -125.06828 0 Loop time of 0.965633 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 = -125.068042004 -125.06828197 -125.06828197 Force two-norm initial, final = 0.223572 6.84182e-07 Force max component initial, final = 0.218552 4.21182e-07 Final line search alpha, max atom move = 1 4.21182e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78954 | 0.78954 | 0.78954 | 0.0 | 81.76 Neigh | 0.039374 | 0.039374 | 0.039374 | 0.0 | 4.08 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 3.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.09955 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1387015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387015 -125.06555 -125.06555 5.3417316 -2.4311267 0.42176564 18.034556 -125.06555 0 1387100 -125.06556 -125.06556 -0.013414054 -0.3315425 0.0052779914 0.28602235 -125.06556 0 1387200 -125.06556 -125.06556 -0.039269129 0.020673336 0.071718302 -0.21019903 -125.06556 0 1387300 -125.06556 -125.06556 0.030275204 0.034697975 -0.031189903 0.08731754 -125.06556 0 1387400 -125.06556 -125.06556 0.054816932 0.059529584 0.059402014 0.0455192 -125.06556 0 1387500 -125.06556 -125.06556 0.00010096413 0.0004107459 -0.00070229535 0.00059444184 -125.06556 0 1387600 -125.06556 -125.06556 3.7709561e-05 0.00011419779 0.00036579234 -0.00036686144 -125.06556 0 1387700 -125.06556 -125.06556 1.3954863e-06 3.5558197e-06 -5.7313182e-06 6.3619573e-06 -125.06556 0 1387800 -125.06556 -125.06556 -2.8841431e-08 -1.3988829e-08 -3.6492198e-08 -3.6043266e-08 -125.06556 0 1387843 -125.06556 -125.06556 -2.1644674e-09 -2.8660856e-09 -3.0774752e-09 -5.4984136e-10 -125.06556 0 Loop time of 1.14795 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.065547652 -125.065559659 -125.065559659 Force two-norm initial, final = 0.0461732 1.57552e-11 Force max component initial, final = 0.0446576 7.62066e-12 Final line search alpha, max atom move = 1 7.62066e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96824 | 0.96824 | 0.96824 | 0.0 | 84.35 Neigh | 0.014679 | 0.014679 | 0.014679 | 0.0 | 1.28 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 3.67 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.07 Other | | 0.1219 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1387843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387843 -125.07185 -125.07185 -13.469243 5.1146542 -1.6466964 -43.875687 -125.07185 0 1387900 -125.07191 -125.07191 2.9959233 -0.81609358 2.1592521 7.6446114 -125.07191 0 1388000 -125.07191 -125.07191 0.40217699 0.92798072 0.12292668 0.15562357 -125.07191 0 1388100 -125.07191 -125.07191 0.06868581 0.036735638 0.095700347 0.073621446 -125.07191 0 1388200 -125.07191 -125.07191 0.093407498 0.22522358 -0.024453315 0.07945223 -125.07191 0 1388300 -125.07191 -125.07191 -0.00058622774 -0.0030260865 0.0027939805 -0.0015265772 -125.07191 0 1388400 -125.07191 -125.07191 -0.00039837501 -0.0002679701 -0.00056873496 -0.00035841999 -125.07191 0 1388439 -125.07191 -125.07191 -1.3561024e-06 -1.4301066e-06 8.28637e-07 -3.4668378e-06 -125.07191 0 Loop time of 0.852093 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.071849138 -125.071913167 -125.071913167 Force two-norm initial, final = 0.111731 2.79234e-08 Force max component initial, final = 0.108648 8.58484e-09 Final line search alpha, max atom move = 1 8.58484e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68118 | 0.68118 | 0.68118 | 0.0 | 79.94 Neigh | 0.053413 | 0.053413 | 0.053413 | 0.0 | 6.27 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 3.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.07 Other | | 0.08456 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388439 -125.08702 -125.08702 -31.833213 13.174724 -2.5360983 -106.13826 -125.08702 0 1388500 -125.08738 -125.08738 0.13406002 -0.0050068784 1.0224362 -0.61524926 -125.08738 0 1388600 -125.08739 -125.08739 -0.92514234 -1.3469701 -2.4410765 1.0126196 -125.08739 0 1388700 -125.0874 -125.0874 -0.083064152 -0.18595092 -0.018680689 -0.044560844 -125.0874 0 1388800 -125.0874 -125.0874 0.015770527 -0.012030074 0.04009854 0.019243114 -125.0874 0 1388900 -125.0874 -125.0874 1.4693346e-05 -0.00033775714 -1.029837e-05 0.00039213555 -125.0874 0 1389000 -125.0874 -125.0874 -2.1956411e-07 -2.5540542e-07 -2.9682851e-07 -1.0645839e-07 -125.0874 0 1389100 -125.0874 -125.0874 -2.8703796e-08 -2.5795843e-08 -2.0981228e-08 -3.9334316e-08 -125.0874 0 1389200 -125.0874 -125.0874 3.7200998e-10 -1.2147054e-10 1.6647708e-09 -4.2727036e-10 -125.0874 0 1389242 -125.0874 -125.0874 -1.5000349e-09 -2.7798093e-09 -1.6394409e-09 -8.0854429e-11 -125.0874 0 Loop time of 1.18688 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.087015319 -125.087395393 -125.087395393 Force two-norm initial, final = 0.270368 8.61904e-12 Force max component initial, final = 0.262815 6.88235e-12 Final line search alpha, max atom move = 1 6.88235e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94522 | 0.94522 | 0.94522 | 0.0 | 79.64 Neigh | 0.075094 | 0.075094 | 0.075094 | 0.0 | 6.33 Comm | 0.045276 | 0.045276 | 0.045276 | 0.0 | 3.81 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.07 Other | | 0.1202 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1389242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389242 -125.11123 -125.11123 -52.767653 15.731464 -6.1424226 -167.892 -125.11123 0 1389300 -125.11216 -125.11216 6.2952566 1.8301529 2.4054637 14.650153 -125.11216 0 1389400 -125.1122 -125.1122 -0.50231607 -0.56016238 -1.6201652 0.67337937 -125.1122 0 1389500 -125.1122 -125.1122 -0.88608148 -1.405228 -0.25764352 -0.99537293 -125.1122 0 1389600 -125.1122 -125.1122 -0.001157382 0.00071587398 -0.0033221399 -0.00086587998 -125.1122 0 1389700 -125.1122 -125.1122 -0.00016999364 -0.00016423787 -0.00016280361 -0.00018293943 -125.1122 0 1389800 -125.1122 -125.1122 -1.4270932e-06 5.7428071e-07 1.4849734e-06 -6.3405338e-06 -125.1122 0 1389890 -125.1122 -125.1122 -4.730042e-08 -3.2342894e-07 3.0947136e-07 -1.2794368e-07 -125.1122 0 Loop time of 0.985099 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.111231321 -125.112197252 -125.112197252 Force two-norm initial, final = 0.42643 2.43099e-09 Force max component initial, final = 0.415679 8.00603e-10 Final line search alpha, max atom move = 1 8.00603e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75871 | 0.75871 | 0.75871 | 0.0 | 77.02 Neigh | 0.090231 | 0.090231 | 0.090231 | 0.0 | 9.16 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 3.95 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.09633 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1389890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389890 -125.14475 -125.14475 -72.223102 19.247331 -8.4004817 -227.51615 -125.14475 0 1389900 -125.1462 -125.1462 -39.845725 -5.9604498 -16.811338 -96.765387 -125.1462 0 1390000 -125.14654 -125.14654 7.4187296 16.857976 -4.1769028 9.5751156 -125.14654 0 1390100 -125.14657 -125.14657 0.027368783 0.13193774 0.439515 -0.48934639 -125.14657 0 1390200 -125.14657 -125.14657 0.0025740541 0.0041593034 -0.0057008675 0.0092637262 -125.14657 0 1390300 -125.14657 -125.14657 -0.00032244834 0.00110737 -0.003768638 0.001693923 -125.14657 0 1390400 -125.14657 -125.14657 -2.3940639e-05 -2.5201698e-05 -2.8452026e-05 -1.8168192e-05 -125.14657 0 1390445 -125.14657 -125.14657 4.1783264e-07 3.5249063e-07 3.3113521e-07 5.6987207e-07 -125.14657 0 Loop time of 0.909144 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.144754823 -125.146566128 -125.146566128 Force two-norm initial, final = 0.577435 2.86683e-09 Force max component initial, final = 0.563193 1.41066e-09 Final line search alpha, max atom move = 1 1.41066e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66968 | 0.66968 | 0.66968 | 0.0 | 73.66 Neigh | 0.11539 | 0.11539 | 0.11539 | 0.0 | 12.69 Comm | 0.036681 | 0.036681 | 0.036681 | 0.0 | 4.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.08665 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 118 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 : 1390445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390445 -125.1879 -125.1879 -91.00257 23.429613 -11.223728 -285.2136 -125.1879 0 1390500 -125.19068 -125.19068 2.6540336 -3.2919211 2.0580328 9.195989 -125.19068 0 1390600 -125.1908 -125.1908 -0.82692932 -0.87609431 -0.50651456 -1.0981791 -125.1908 0 1390700 -125.1908 -125.1908 0.39181533 -0.023707621 0.48840245 0.71075117 -125.1908 0 1390800 -125.1908 -125.1908 -0.18981286 -0.17265665 -0.19139374 -0.20538819 -125.1908 0 1390900 -125.1908 -125.1908 -0.015481149 -0.013619851 -0.064175797 0.0313522 -125.1908 0 1391000 -125.1908 -125.1908 -0.010381461 -0.024495884 0.01024641 -0.01689491 -125.1908 0 1391100 -125.1908 -125.1908 0.041584074 0.051136968 0.01501244 0.058602814 -125.1908 0 1391200 -125.1908 -125.1908 -0.00018494981 -0.00015892611 -0.00022670037 -0.00016922295 -125.1908 0 1391300 -125.1908 -125.1908 -3.8072296e-08 -2.5545477e-07 8.7875147e-08 5.3362732e-08 -125.1908 0 1391400 -125.1908 -125.1908 -9.9003009e-10 -1.0057893e-09 -6.5358598e-10 -1.310715e-09 -125.1908 0 1391433 -125.1908 -125.1908 -1.1910639e-11 -7.8017147e-10 6.6757147e-10 7.6868087e-11 -125.1908 0 Loop time of 1.49759 on 1 procs for 988 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 = -125.187895331 -125.190804066 -125.190804066 Force two-norm initial, final = 0.723799 3.1294e-12 Force max component initial, final = 0.705834 1.93004e-12 Final line search alpha, max atom move = 1 1.93004e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 76.62 Neigh | 0.14492 | 0.14492 | 0.14492 | 0.0 | 9.68 Comm | 0.057931 | 0.057931 | 0.057931 | 0.0 | 3.87 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.07 Other | | 0.146 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 157 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391433 -125.24088 -125.24088 -108.86086 25.49876 -12.058947 -340.0224 -125.24088 0 1391500 -125.24498 -125.24498 -1.7338953 -0.36563603 -6.5987734 1.7627234 -125.24498 0 1391600 -125.24511 -125.24511 0.44230799 0.47651717 0.55053183 0.29987496 -125.24511 0 1391700 -125.24511 -125.24511 0.38451523 0.29203625 0.29284714 0.56866232 -125.24511 0 1391800 -125.24511 -125.24511 -0.27040083 -0.34179846 -0.18244587 -0.28695818 -125.24511 0 1391900 -125.24511 -125.24511 0.0016197917 -0.0015643825 -0.0018742214 0.0082979791 -125.24511 0 1392000 -125.24511 -125.24511 -0.003287417 -0.010521461 0.0090259033 -0.0083666934 -125.24511 0 1392022 -125.24511 -125.24511 6.8726505e-05 0.00021754891 8.8828065e-06 -2.0252201e-05 -125.24511 0 Loop time of 0.950493 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.240877196 -125.245109437 -125.245109437 Force two-norm initial, final = 0.862322 1.47513e-06 Force max component initial, final = 0.841198 5.37968e-07 Final line search alpha, max atom move = 1 5.37968e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69166 | 0.69166 | 0.69166 | 0.0 | 72.77 Neigh | 0.13237 | 0.13237 | 0.13237 | 0.0 | 13.93 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 3.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.07 Other | | 0.08771 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 130 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 : 1392022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392022 -125.30379 -125.30379 -126.98925 25.007756 -15.097738 -390.87776 -125.30379 0 1392100 -125.3094 -125.3094 -4.7754779 -5.3274491 -5.889151 -3.1098338 -125.3094 0 1392200 -125.3095 -125.3095 -0.37910307 -0.74616469 -0.0049125611 -0.38623194 -125.3095 0 1392300 -125.3095 -125.3095 -0.26264475 -1.2746922 -0.40447701 0.89123498 -125.3095 0 1392400 -125.3095 -125.3095 0.31997865 0.17090025 0.18735545 0.60168025 -125.3095 0 1392500 -125.3095 -125.3095 -0.0065430376 -0.030035799 -0.017551048 0.027957734 -125.3095 0 1392600 -125.3095 -125.3095 -0.024254642 -0.03525919 -0.026881017 -0.010623719 -125.3095 0 1392700 -125.3095 -125.3095 -0.0061004718 0.011137331 -0.0054608087 -0.023977938 -125.3095 0 1392800 -125.3095 -125.3095 0.0005710747 0.0010127878 -0.0085854453 0.0092858816 -125.3095 0 1392900 -125.3095 -125.3095 -0.0014259214 -0.0039904677 0.00053653679 -0.00082383332 -125.3095 0 1393000 -125.3095 -125.3095 0.0020092644 0.001678703 0.0020813444 0.0022677457 -125.3095 0 1393060 -125.3095 -125.3095 3.2191187e-05 -0.00014388605 0.00027022394 -2.9764336e-05 -125.3095 0 Loop time of 1.47476 on 1 procs for 1038 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 = -125.303788071 -125.309503363 -125.309503363 Force two-norm initial, final = 0.990659 8.98041e-07 Force max component initial, final = 0.966634 6.67991e-07 Final line search alpha, max atom move = 1 6.67991e-07 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 78.85 Neigh | 0.11185 | 0.11185 | 0.11185 | 0.0 | 7.58 Comm | 0.056471 | 0.056471 | 0.056471 | 0.0 | 3.83 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.07 Other | | 0.1422 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393060 -125.37606 -125.37606 -143.0265 22.636393 -14.514134 -437.20176 -125.37606 0 1393100 -125.38282 -125.38282 9.9411632 2.8930884 49.100657 -22.170256 -125.38282 0 1393200 -125.38323 -125.38323 1.1805425 -1.1991395 2.3145845 2.4261825 -125.38323 0 1393300 -125.38325 -125.38325 -0.32745487 -0.6073612 -0.39038006 0.015376645 -125.38325 0 1393400 -125.38325 -125.38325 0.0070429058 0.1089332 -0.10783782 0.020033339 -125.38325 0 1393500 -125.38325 -125.38325 -0.0012380127 -0.0014794175 -0.00085874155 -0.001375879 -125.38325 0 1393600 -125.38325 -125.38325 -0.0018299716 -0.00067931886 -0.0032975422 -0.0015130537 -125.38325 0 1393700 -125.38325 -125.38325 -4.0266749e-06 -4.088828e-06 -2.8616796e-06 -5.129517e-06 -125.38325 0 1393800 -125.38325 -125.38325 9.1160999e-09 2.1195607e-08 -3.6335835e-09 9.7862756e-09 -125.38325 0 1393900 -125.38325 -125.38325 -4.2593157e-09 -7.5770378e-09 2.161895e-10 -5.4170987e-09 -125.38325 0 1393976 -125.38325 -125.38325 -6.9014193e-11 -2.6043274e-10 9.1954919e-10 -8.6615903e-10 -125.38325 0 Loop time of 1.42636 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 = -125.376056268 -125.383249765 -125.383249765 Force two-norm initial, final = 1.10672 3.8875e-12 Force max component initial, final = 1.0807 2.27201e-12 Final line search alpha, max atom move = 1 2.27201e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 74.59 Neigh | 0.17113 | 0.17113 | 0.17113 | 0.0 | 12.00 Comm | 0.056303 | 0.056303 | 0.056303 | 0.0 | 3.95 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.07 Other | | 0.1338 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393976 -125.4559 -125.4559 -152.43203 16.587072 -13.011299 -460.87186 -125.4559 0 1394000 -125.46318 -125.46318 12.126325 -2.0161905 -3.3815225 41.776688 -125.46318 0 1394100 -125.46415 -125.46415 6.3080188 -5.4986963 9.066366 15.356387 -125.46415 0 1394200 -125.46419 -125.46419 -0.17577357 -1.6702334 0.92122417 0.22168855 -125.46419 0 1394300 -125.46419 -125.46419 -0.23215704 0.57902999 -0.11915168 -1.1563494 -125.46419 0 1394400 -125.46419 -125.46419 0.5565094 0.94282299 0.10328501 0.62342021 -125.46419 0 1394500 -125.46419 -125.46419 -0.019409183 -0.0082548175 -0.086520422 0.036547691 -125.46419 0 1394600 -125.46419 -125.46419 0.0045343712 0.021676173 0.0040969001 -0.012169959 -125.46419 0 1394700 -125.46419 -125.46419 2.0712015e-06 -7.2585617e-05 -1.8644698e-05 9.744392e-05 -125.46419 0 1394800 -125.46419 -125.46419 1.6644967e-08 9.9937675e-09 1.3107857e-08 2.6833275e-08 -125.46419 0 1394803 -125.46419 -125.46419 -1.005573e-08 -9.4737444e-09 -1.6058647e-08 -4.6347984e-09 -125.46419 0 Loop time of 1.31749 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.455898706 -125.464191337 -125.464191337 Force two-norm initial, final = 1.16631 4.76034e-11 Force max component initial, final = 1.13865 3.96572e-11 Final line search alpha, max atom move = 1 3.96572e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97884 | 0.97884 | 0.97884 | 0.0 | 74.30 Neigh | 0.16063 | 0.16063 | 0.16063 | 0.0 | 12.19 Comm | 0.052617 | 0.052617 | 0.052617 | 0.0 | 3.99 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.07 Other | | 0.1243 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394803 -125.53945 -125.53945 -156.03313 6.8465642 -9.5318928 -465.41406 -125.53945 0 1394900 -125.54797 -125.54797 18.525405 80.280289 -7.048535 -17.655539 -125.54797 0 1395000 -125.54806 -125.54806 2.220297 -1.8498011 0.4590375 8.0516547 -125.54806 0 1395100 -125.54807 -125.54807 -1.5276874 -0.21600709 -2.329958 -2.0370972 -125.54807 0 1395200 -125.54807 -125.54807 -0.057922761 -0.1978835 0.23150169 -0.20738647 -125.54807 0 1395300 -125.54807 -125.54807 -0.084189907 -0.35013308 0.051531466 0.046031893 -125.54807 0 1395400 -125.54807 -125.54807 0.10184609 0.089463623 0.046386239 0.16968841 -125.54807 0 1395500 -125.54807 -125.54807 -0.02879887 0.070263491 -0.073342604 -0.083317497 -125.54807 0 1395600 -125.54807 -125.54807 0.0079674279 0.05631003 -0.070867701 0.038459955 -125.54807 0 1395700 -125.54807 -125.54807 -0.0055540752 -0.00078499797 -0.006868697 -0.0090085308 -125.54807 0 1395800 -125.54807 -125.54807 -0.000380865 -0.00074027966 -0.0059995344 0.005597219 -125.54807 0 1395850 -125.54807 -125.54807 -0.0069253914 -0.0091150224 -0.0038012964 -0.0078598555 -125.54807 0 Loop time of 1.51904 on 1 procs for 1047 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 = -125.539446002 -125.548067494 -125.548067494 Force two-norm initial, final = 1.17715 3.1287e-05 Force max component initial, final = 1.14928 2.24941e-05 Final line search alpha, max atom move = 1 2.24941e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1784 | 1.1784 | 1.1784 | 0.0 | 77.57 Neigh | 0.13669 | 0.13669 | 0.13669 | 0.0 | 9.00 Comm | 0.058427 | 0.058427 | 0.058427 | 0.0 | 3.85 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.07 Other | | 0.1442 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395850 -125.62011 -125.62011 -146.88531 -5.4925782 -1.6965881 -433.46675 -125.62011 0 1395900 -125.6273 -125.6273 28.703843 74.813127 84.940176 -73.641775 -125.6273 0 1396000 -125.62767 -125.62767 -2.2889994 1.4960283 -5.7060935 -2.6569329 -125.62767 0 1396100 -125.62767 -125.62767 0.079868982 0.16808369 -0.11726965 0.1887929 -125.62767 0 1396200 -125.62768 -125.62768 0.097981614 0.22690798 0.17963261 -0.11259575 -125.62768 0 1396300 -125.62768 -125.62768 0.00019393534 0.0041271672 -0.013706556 0.010161195 -125.62768 0 1396400 -125.62768 -125.62768 -0.0032176582 -0.0030524759 -0.0043778627 -0.0022226359 -125.62768 0 1396500 -125.62768 -125.62768 -0.00018650245 6.5590711e-05 -0.00019188525 -0.0004332128 -125.62768 0 1396600 -125.62768 -125.62768 -6.8619021e-07 -4.4259385e-06 2.2540737e-06 1.1329424e-07 -125.62768 0 1396631 -125.62768 -125.62768 2.354184e-08 1.8087335e-08 2.8294386e-08 2.4243798e-08 -125.62768 0 Loop time of 1.15875 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.620113574 -125.627675766 -125.627675766 Force two-norm initial, final = 1.09634 6.8051e-10 Force max component initial, final = 1.06984 1.28143e-10 Final line search alpha, max atom move = 0.5 6.40714e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8802 | 0.8802 | 0.8802 | 0.0 | 75.96 Neigh | 0.12402 | 0.12402 | 0.12402 | 0.0 | 10.70 Comm | 0.045074 | 0.045074 | 0.045074 | 0.0 | 3.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.1085 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 125 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 : 1396631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396631 -125.68773 -125.68773 -121.62819 -23.380554 11.329861 -352.83388 -125.68773 0 1396700 -125.69259 -125.69259 1.7977077 1.9833115 1.474977 1.9348347 -125.69259 0 1396800 -125.69271 -125.69271 -0.42991292 -3.3741253 0.080457851 2.0039287 -125.69271 0 1396900 -125.69271 -125.69271 -0.10490718 -0.56719383 0.049022565 0.20344971 -125.69271 0 1397000 -125.69271 -125.69271 0.00010038906 -0.019385065 0.0044904984 0.015195734 -125.69271 0 1397100 -125.69271 -125.69271 0.001646034 0.0022078811 0.0018580435 0.00087217738 -125.69271 0 1397200 -125.69271 -125.69271 -6.404801e-05 -3.6040659e-05 -8.369871e-05 -7.2404661e-05 -125.69271 0 1397300 -125.69271 -125.69271 -7.38402e-07 -6.9609406e-07 -7.9038584e-07 -7.2872609e-07 -125.69271 0 1397400 -125.69271 -125.69271 2.0363498e-07 4.8952597e-07 4.5919891e-07 -3.3781994e-07 -125.69271 0 1397500 -125.69271 -125.69271 -8.8173314e-10 -2.4978822e-09 1.1793275e-09 -1.3266446e-09 -125.69271 0 1397533 -125.69271 -125.69271 2.8705819e-10 -2.4380002e-09 6.4822053e-10 2.6509542e-09 -125.69271 0 Loop time of 1.33731 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 = -125.687728031 -125.69271349 -125.69271349 Force two-norm initial, final = 0.894706 1.16435e-11 Force max component initial, final = 0.870432 6.54035e-12 Final line search alpha, max atom move = 1 6.54035e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 78.84 Neigh | 0.097567 | 0.097567 | 0.097567 | 0.0 | 7.30 Comm | 0.051765 | 0.051765 | 0.051765 | 0.0 | 3.87 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1324 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 Neighbor list builds = 106 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 : 1397533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397533 -125.7302 -125.7302 -75.283801 -41.059629 28.655783 -213.44756 -125.7302 0 1397600 -125.73195 -125.73195 1.3391437 0.50980783 -0.32026068 3.8278839 -125.73195 0 1397700 -125.732 -125.732 -0.090792033 -0.11940167 -0.10595855 -0.047015875 -125.732 0 1397800 -125.732 -125.732 0.045730944 0.00048513846 -0.074949118 0.21165681 -125.732 0 1397900 -125.732 -125.732 -0.010098264 -0.0084678247 -0.010144976 -0.011681991 -125.732 0 1398000 -125.732 -125.732 8.8976062e-05 0.00014570852 3.1959546e-05 8.9260121e-05 -125.732 0 1398100 -125.732 -125.732 -1.6297502e-06 -4.9134886e-06 2.2197918e-06 -2.195554e-06 -125.732 0 1398200 -125.732 -125.732 2.6925903e-08 1.6909932e-07 1.6997135e-08 -1.0531874e-07 -125.732 0 1398300 -125.732 -125.732 7.7597558e-09 1.1345302e-08 9.5186498e-09 2.4153157e-09 -125.732 0 1398336 -125.732 -125.732 -8.435e-10 -5.5436574e-10 -9.5159455e-10 -1.0245397e-09 -125.732 0 Loop time of 1.20218 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.730202897 -125.732004766 -125.732004766 Force two-norm initial, final = 0.554093 4.37771e-12 Force max component initial, final = 0.526378 2.52672e-12 Final line search alpha, max atom move = 1 2.52672e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92524 | 0.92524 | 0.92524 | 0.0 | 76.96 Neigh | 0.11483 | 0.11483 | 0.11483 | 0.0 | 9.55 Comm | 0.04644 | 0.04644 | 0.04644 | 0.0 | 3.86 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.1147 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 1398336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398336 -125.73867 -125.73867 -15.851839 -58.076143 47.679781 -37.159156 -125.73867 0 1398400 -125.73873 -125.73873 0.59246248 3.1506441 -1.2992345 -0.074022119 -125.73873 0 1398500 -125.73873 -125.73873 0.20298615 0.016329381 0.20316258 0.3894665 -125.73873 0 1398600 -125.73873 -125.73873 -0.091828757 -0.029147832 -0.150755 -0.09558344 -125.73873 0 1398700 -125.73873 -125.73873 -0.0041445606 -0.052474651 -0.023017957 0.063058927 -125.73873 0 1398800 -125.73873 -125.73873 0.01259075 0.0087525578 0.017593296 0.011426396 -125.73873 0 1398900 -125.73873 -125.73873 0.00040091048 -0.00072734946 0.003300425 -0.0013703441 -125.73873 0 1399000 -125.73873 -125.73873 2.2048398e-05 3.102286e-05 -6.1387598e-06 4.1261093e-05 -125.73873 0 1399100 -125.73873 -125.73873 4.6314542e-08 -1.9616614e-06 1.5901636e-07 1.9415887e-06 -125.73873 0 1399164 -125.73873 -125.73873 8.6394125e-10 1.3889415e-09 1.6060316e-09 -4.0314932e-10 -125.73873 0 Loop time of 1.19956 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.738668972 -125.738729933 -125.738729933 Force two-norm initial, final = 0.207685 6.86187e-12 Force max component initial, final = 0.14319 3.95923e-12 Final line search alpha, max atom move = 1 3.95923e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 83.41 Neigh | 0.025987 | 0.025987 | 0.025987 | 0.0 | 2.17 Comm | 0.044094 | 0.044094 | 0.044094 | 0.0 | 3.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.08 Other | | 0.1278 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48717 ave 48717 max 48717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48717 Ave neighs/atom = 419.974 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 : 1399164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399164 -125.71385 -125.71385 47.329725 -67.900898 65.269101 144.62097 -125.71385 0 1399200 -125.71459 -125.71459 -28.802196 -40.105141 -35.881274 -10.420174 -125.71459 0 1399300 -125.71463 -125.71463 0.052763637 0.031693747 0.075165815 0.05143135 -125.71463 0 1399400 -125.71463 -125.71463 0.15307473 0.31969402 0.15618355 -0.016653365 -125.71463 0 1399500 -125.71463 -125.71463 0.0098989371 0.011936352 0.011633461 0.0061269985 -125.71463 0 1399600 -125.71463 -125.71463 0.00091990044 -0.0059513391 -0.0033960344 0.012107075 -125.71463 0 1399700 -125.71463 -125.71463 0.0017158981 -0.0017220259 -1.1402186e-05 0.0068811225 -125.71463 0 1399800 -125.71463 -125.71463 0.001228624 -0.00048740844 -0.0010981112 0.0052713916 -125.71463 0 1399900 -125.71463 -125.71463 7.6919324e-05 -0.00089596463 -0.00093108284 0.0020578054 -125.71463 0 1400000 -125.71463 -125.71463 3.8237037e-06 1.0440518e-05 1.9502165e-06 -9.1962377e-07 -125.71463 0 1400044 -125.71463 -125.71463 5.4444503e-06 9.2569891e-06 2.5372119e-06 4.5391498e-06 -125.71463 0 Loop time of 1.25899 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.713854684 -125.714631158 -125.714631158 Force two-norm initial, final = 0.433398 2.634e-08 Force max component initial, final = 0.356557 2.28292e-08 Final line search alpha, max atom move = 1 2.28292e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 81.31 Neigh | 0.058513 | 0.058513 | 0.058513 | 0.0 | 4.65 Comm | 0.046885 | 0.046885 | 0.046885 | 0.0 | 3.72 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.07 Other | | 0.1288 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 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 : 1400044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400044 -125.66574 -125.66574 94.793387 -72.647664 75.362563 281.66526 -125.66574 0 1400100 -125.66842 -125.66842 -20.448384 5.0064309 -79.867823 13.516241 -125.66842 0 1400200 -125.66851 -125.66851 -0.10556503 0.032561138 -0.28553718 -0.063719044 -125.66851 0 1400300 -125.66851 -125.66851 -0.1601825 -0.097819633 -0.21060762 -0.17212023 -125.66851 0 1400400 -125.66851 -125.66851 -0.002323969 -0.00594183 0.017189471 -0.018219548 -125.66851 0 1400500 -125.66851 -125.66851 -0.00038821353 -0.0033306042 0.0020177504 0.00014821316 -125.66851 0 1400600 -125.66851 -125.66851 -0.00041487235 -0.00014128371 0.00042623761 -0.001529571 -125.66851 0 1400700 -125.66851 -125.66851 -0.00012790716 -8.4172324e-05 -0.00023389697 -6.5652195e-05 -125.66851 0 1400800 -125.66851 -125.66851 2.4683383e-06 2.4575247e-06 2.5989803e-06 2.3485098e-06 -125.66851 0 1400900 -125.66851 -125.66851 -5.3958064e-08 -2.2098088e-08 -1.9376196e-08 -1.2039991e-07 -125.66851 0 1400920 -125.66851 -125.66851 -2.7038042e-10 -2.6833536e-09 1.8036515e-10 1.6918472e-09 -125.66851 0 Loop time of 1.25078 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.665738132 -125.668511497 -125.668511497 Force two-norm initial, final = 0.758111 8.95877e-12 Force max component initial, final = 0.694519 6.61937e-12 Final line search alpha, max atom move = 1 6.61937e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 81.59 Neigh | 0.054073 | 0.054073 | 0.054073 | 0.0 | 4.32 Comm | 0.046751 | 0.046751 | 0.046751 | 0.0 | 3.74 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.07 Other | | 0.1282 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 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 : 1400920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400920 -125.60712 -125.60712 123.90702 -66.75192 76.770742 361.70223 -125.60712 0 1401000 -125.61132 -125.61132 -1.8552539 8.2674564 -9.0340277 -4.7991905 -125.61132 0 1401100 -125.61144 -125.61144 -1.060637 -1.5656252 -0.35058453 -1.2657013 -125.61144 0 1401200 -125.61144 -125.61144 -0.0114822 0.066365666 0.092382044 -0.19319431 -125.61144 0 1401300 -125.61144 -125.61144 0.0098329326 0.051413391 -0.013443105 -0.0084714881 -125.61144 0 1401400 -125.61144 -125.61144 3.7989647e-05 -0.00017409537 0.00047788622 -0.00018982191 -125.61144 0 1401500 -125.61144 -125.61144 1.8085134e-07 3.9116733e-07 5.8924813e-07 -4.3786144e-07 -125.61144 0 1401600 -125.61144 -125.61144 9.7789598e-08 2.6815294e-07 1.7535809e-08 7.680042e-09 -125.61144 0 1401698 -125.61144 -125.61144 -5.7028713e-10 -1.1346144e-09 -2.3064811e-10 -3.4559885e-10 -125.61144 0 Loop time of 1.14211 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.607118493 -125.61144008 -125.61144008 Force two-norm initial, final = 0.94856 4.40425e-12 Force max component initial, final = 0.892093 2.79974e-12 Final line search alpha, max atom move = 1 2.79974e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87573 | 0.87573 | 0.87573 | 0.0 | 76.68 Neigh | 0.1125 | 0.1125 | 0.1125 | 0.0 | 9.85 Comm | 0.044489 | 0.044489 | 0.044489 | 0.0 | 3.90 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.1084 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48685 ave 48685 max 48685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48685 Ave neighs/atom = 419.698 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401698 -125.54756 -125.54756 129.89013 -62.474203 70.935725 381.20886 -125.54756 0 1401700 -125.54785 -125.54785 -1.4476114 27.529548 18.447368 -50.31975 -125.54785 0 1401800 -125.55222 -125.55222 0.82477323 -0.77606108 0.38912385 2.8612569 -125.55222 0 1401900 -125.55225 -125.55225 -0.11493086 -0.58025613 0.1116994 0.12376413 -125.55225 0 1402000 -125.55225 -125.55225 -0.63401292 -0.70275003 -1.5631905 0.36390176 -125.55225 0 1402100 -125.55225 -125.55225 0.016106459 0.018775418 0.075314724 -0.045770764 -125.55225 0 1402200 -125.55225 -125.55225 0.00028717243 6.8954475e-05 0.00058172129 0.00021084152 -125.55225 0 1402300 -125.55225 -125.55225 0.00033895658 0.00062864405 0.00025792439 0.00013030131 -125.55225 0 1402400 -125.55225 -125.55225 6.2340672e-06 2.4321853e-06 9.9082873e-06 6.3617291e-06 -125.55225 0 1402500 -125.55225 -125.55225 8.9467709e-09 8.7996398e-09 -1.954562e-08 3.7586292e-08 -125.55225 0 1402600 -125.55225 -125.55225 3.0408883e-09 5.7881159e-09 -2.3769832e-09 5.7115323e-09 -125.55225 0 1402603 -125.55225 -125.55225 -1.1085623e-09 -4.0658113e-10 -9.4663175e-10 -1.972474e-09 -125.55225 0 Loop time of 1.32073 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.547561866 -125.552254463 -125.552254463 Force two-norm initial, final = 0.991774 5.99242e-12 Force max component initial, final = 0.940507 4.86616e-12 Final line search alpha, max atom move = 1 4.86616e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 77.62 Neigh | 0.11683 | 0.11683 | 0.11683 | 0.0 | 8.85 Comm | 0.050929 | 0.050929 | 0.050929 | 0.0 | 3.86 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.07 Other | | 0.1266 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 121 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 : 1402603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402603 -125.49289 -125.49289 122.65602 -56.282436 61.762319 362.48818 -125.49289 0 1402700 -125.49698 -125.49698 -20.373479 -48.837329 23.58628 -35.869389 -125.49698 0 1402800 -125.49705 -125.49705 -0.21792987 -0.20692924 -0.35124515 -0.095615221 -125.49705 0 1402900 -125.49705 -125.49705 0.10314126 0.099909762 0.20984168 -0.00032766717 -125.49705 0 1403000 -125.49705 -125.49705 -0.12363883 -0.18716999 -0.13535063 -0.048395889 -125.49705 0 1403100 -125.49705 -125.49705 -0.0014427025 0.0079374817 -0.0040426876 -0.0082229016 -125.49705 0 1403152 -125.49705 -125.49705 -0.0007380297 -0.00051588531 -0.00041349936 -0.0012847044 -125.49705 0 Loop time of 0.857234 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.492891803 -125.497048305 -125.497048305 Force two-norm initial, final = 0.939162 5.8509e-06 Force max component initial, final = 0.89463 3.17055e-06 Final line search alpha, max atom move = 1 3.17055e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62705 | 0.62705 | 0.62705 | 0.0 | 73.15 Neigh | 0.11634 | 0.11634 | 0.11634 | 0.0 | 13.57 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 4.03 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.07 Other | | 0.07862 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 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 : 1403152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403152 -125.44598 -125.44598 105.9729 -46.520034 51.447837 312.99091 -125.44598 0 1403200 -125.44898 -125.44898 -10.377315 -1.5749274 -21.042077 -8.514941 -125.44898 0 1403300 -125.44912 -125.44912 -0.095253226 1.4163631 -1.1767615 -0.52536131 -125.44912 0 1403400 -125.44913 -125.44913 -0.64031917 -0.22101671 -0.82582604 -0.87411476 -125.44913 0 1403500 -125.44913 -125.44913 0.030217433 -0.01304787 0.01224593 0.091454239 -125.44913 0 1403588 -125.44913 -125.44913 0.00013215423 -0.0030920094 0.0033062286 0.00018224346 -125.44913 0 Loop time of 0.657475 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.445981572 -125.44912669 -125.44912669 Force two-norm initial, final = 0.809745 1.18582e-05 Force max component initial, final = 0.772729 8.16471e-06 Final line search alpha, max atom move = 1 8.16471e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49911 | 0.49911 | 0.49911 | 0.0 | 75.91 Neigh | 0.069143 | 0.069143 | 0.069143 | 0.0 | 10.52 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 3.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.07 Other | | 0.06251 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 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 : 1403588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403588 -125.40824 -125.40824 86.1996 -36.24323 40.245617 254.59641 -125.40824 0 1403600 -125.40992 -125.40992 1.9168374 7.3520099 -3.146255 1.5447572 -125.40992 0 1403700 -125.41032 -125.41032 -0.0055092166 -3.4623508 -1.0450679 4.490891 -125.41032 0 1403800 -125.41033 -125.41033 -0.021508815 -0.048436886 -0.029719886 0.013630329 -125.41033 0 1403900 -125.41033 -125.41033 -0.096961166 -0.22678347 0.083676956 -0.14777698 -125.41033 0 1404000 -125.41033 -125.41033 0.038252004 0.040212863 0.062400696 0.012142451 -125.41033 0 1404100 -125.41033 -125.41033 0.052024483 0.037407786 0.096145204 0.022520459 -125.41033 0 1404200 -125.41033 -125.41033 0.011676793 0.0064120719 0.017670655 0.010947652 -125.41033 0 1404300 -125.41033 -125.41033 0.0058676499 -0.00094292913 0.0062736037 0.012272275 -125.41033 0 1404400 -125.41033 -125.41033 0.0010437292 0.0012260612 0.00054112483 0.0013640016 -125.41033 0 1404500 -125.41033 -125.41033 9.2230828e-06 1.1609732e-05 1.8684298e-06 1.4191086e-05 -125.41033 0 1404600 -125.41033 -125.41033 7.6338497e-07 9.9515108e-07 3.943047e-07 9.0069912e-07 -125.41033 0 1404700 -125.41033 -125.41033 3.9215991e-09 -2.0103074e-08 3.7810235e-08 -5.9423638e-09 -125.41033 0 1404800 -125.41033 -125.41033 -4.0087256e-08 -6.0961816e-08 -1.6532245e-08 -4.2767709e-08 -125.41033 0 1404828 -125.41033 -125.41033 -1.9080256e-08 -3.9405129e-09 -2.62987e-08 -2.7001554e-08 -125.41033 0 Loop time of 1.76112 on 1 procs for 1240 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.408239897 -125.410326463 -125.410326463 Force two-norm initial, final = 0.657425 9.46949e-11 Force max component initial, final = 0.62875 6.66818e-11 Final line search alpha, max atom move = 1 6.66818e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 82.32 Neigh | 0.061768 | 0.061768 | 0.061768 | 0.0 | 3.51 Comm | 0.06546 | 0.06546 | 0.06546 | 0.0 | 3.72 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.08 Other | | 0.1824 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 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 : 1404828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404828 -125.38026 -125.38026 64.520334 -26.822424 29.809261 190.57417 -125.38026 0 1404900 -125.3814 -125.3814 0.42463199 4.6726987 0.54037786 -3.9391805 -125.3814 0 1405000 -125.38142 -125.38142 0.43720772 1.2337893 0.72111155 -0.64327765 -125.38142 0 1405100 -125.38142 -125.38142 -0.1959954 -0.88921426 0.38747288 -0.08624482 -125.38142 0 1405200 -125.38142 -125.38142 0.01000691 0.014535576 0.0023440631 0.013141092 -125.38142 0 1405300 -125.38142 -125.38142 0.027279217 -0.032198291 0.050163187 0.063872754 -125.38142 0 1405400 -125.38142 -125.38142 0.00047342865 0.0030401015 -0.0091573652 0.0075375496 -125.38142 0 1405500 -125.38142 -125.38142 7.0908352e-05 -0.0012359514 -0.0028709108 0.0043195872 -125.38142 0 1405600 -125.38142 -125.38142 0.00011144559 0.00051975984 -0.0002423495 5.6926426e-05 -125.38142 0 1405700 -125.38142 -125.38142 -9.7327588e-07 -5.2870971e-07 -1.3892649e-06 -1.001853e-06 -125.38142 0 1405800 -125.38142 -125.38142 8.3103241e-11 -1.7184515e-10 -3.2754055e-10 7.4869542e-10 -125.38142 0 1405826 -125.38142 -125.38142 3.5237132e-09 3.2388119e-09 5.8161852e-09 1.5161424e-09 -125.38142 0 Loop time of 1.44695 on 1 procs for 998 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 = -125.380255837 -125.381424415 -125.381424415 Force two-norm initial, final = 0.491724 1.73325e-11 Force max component initial, final = 0.470758 1.43697e-11 Final line search alpha, max atom move = 1 1.43697e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 81.38 Neigh | 0.065499 | 0.065499 | 0.065499 | 0.0 | 4.53 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 3.72 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.07 Other | | 0.1489 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 1405826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405826 -125.36235 -125.36235 38.025143 -20.380931 17.252883 117.20348 -125.36235 0 1405900 -125.36281 -125.36281 1.098108 0.12951898 2.4103256 0.75447927 -125.36281 0 1406000 -125.36282 -125.36282 -0.022831839 -0.027236502 -0.037118473 -0.0041405408 -125.36282 0 1406100 -125.36282 -125.36282 0.029337046 0.10590652 0.1145805 -0.13247588 -125.36282 0 1406200 -125.36282 -125.36282 4.3017761e-05 0.00052618114 -0.00042626456 2.9136702e-05 -125.36282 0 1406300 -125.36282 -125.36282 5.4044925e-06 -2.8726483e-05 3.0357289e-06 4.1904232e-05 -125.36282 0 1406334 -125.36282 -125.36282 2.0081711e-08 -2.4322995e-06 2.2395822e-06 2.529625e-07 -125.36282 0 Loop time of 0.75256 on 1 procs for 508 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 = -125.362345854 -125.362822571 -125.362822571 Force two-norm initial, final = 0.303954 8.28469e-09 Force max component initial, final = 0.289573 6.01028e-09 Final line search alpha, max atom move = 1 6.01028e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.583 | 0.583 | 0.583 | 0.0 | 77.47 Neigh | 0.066993 | 0.066993 | 0.066993 | 0.0 | 8.90 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 3.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.07 Other | | 0.07266 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48627 ave 48627 max 48627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48627 Ave neighs/atom = 419.198 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 : 1406334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406334 -125.35455 -125.35455 16.553412 -7.4632501 7.4600073 49.663479 -125.35455 0 1406400 -125.35464 -125.35464 -0.079583162 -2.9120658 1.9734663 0.69985009 -125.35464 0 1406500 -125.35464 -125.35464 -0.037724528 0.21972692 -0.38969345 0.056792953 -125.35464 0 1406600 -125.35464 -125.35464 -0.046492465 -0.19490232 0.030390269 0.025034654 -125.35464 0 1406700 -125.35464 -125.35464 0.0031136894 -0.024937413 0.03297047 0.0013080108 -125.35464 0 1406800 -125.35464 -125.35464 8.3804051e-05 -7.8103638e-05 0.00022526289 0.0001042529 -125.35464 0 1406900 -125.35464 -125.35464 -7.9496909e-07 -1.2143003e-06 -4.1092209e-07 -7.596849e-07 -125.35464 0 1406954 -125.35464 -125.35464 8.9160762e-09 1.33426e-08 2.9007841e-09 1.0504845e-08 -125.35464 0 Loop time of 0.893733 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.354550736 -125.354643088 -125.354643088 Force two-norm initial, final = 0.128652 4.68851e-11 Force max component initial, final = 0.122717 3.29712e-11 Final line search alpha, max atom move = 1 3.29712e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72998 | 0.72998 | 0.72998 | 0.0 | 81.68 Neigh | 0.037654 | 0.037654 | 0.037654 | 0.0 | 4.21 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 3.73 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.07 Other | | 0.09188 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406954 -125.3568 -125.3568 -5.677577 0.48565843 -2.4324908 -15.085899 -125.3568 0 1407000 -125.35681 -125.35681 0.25939757 0.16009576 0.47372787 0.14436906 -125.35681 0 1407100 -125.35681 -125.35681 0.1181476 0.26081791 0.095874438 -0.0022495339 -125.35681 0 1407200 -125.35681 -125.35681 0.05861121 -0.061565289 0.42565453 -0.18825561 -125.35681 0 1407300 -125.35681 -125.35681 0.055576046 0.0097255155 0.1131169 0.043885721 -125.35681 0 1407400 -125.35681 -125.35681 0.0062316403 0.0078790768 0.015929417 -0.0051135731 -125.35681 0 1407500 -125.35681 -125.35681 5.116561e-06 1.6715471e-05 -2.8050317e-05 2.6684529e-05 -125.35681 0 1407600 -125.35681 -125.35681 2.463788e-07 -1.8466533e-07 -1.030519e-06 1.9543208e-06 -125.35681 0 1407700 -125.35681 -125.35681 -3.2833722e-08 -7.5521315e-07 7.2550755e-08 5.8416122e-07 -125.35681 0 1407743 -125.35681 -125.35681 -6.3605482e-10 3.5824e-10 -4.5639507e-09 2.2975462e-09 -125.35681 0 Loop time of 1.05877 on 1 procs for 789 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 = -125.356802381 -125.356808892 -125.356808892 Force two-norm initial, final = 0.038442 2.74094e-11 Force max component initial, final = 0.0372788 1.12778e-11 Final line search alpha, max atom move = 1 1.12778e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8981 | 0.8981 | 0.8981 | 0.0 | 84.82 Neigh | 0.010078 | 0.010078 | 0.010078 | 0.0 | 0.95 Comm | 0.03861 | 0.03861 | 0.03861 | 0.0 | 3.65 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.111 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407743 -125.36917 -125.36917 -23.253539 14.700138 -10.980401 -73.480354 -125.36917 0 1407800 -125.36937 -125.36937 2.1107783 5.0282415 0.55188735 0.75220599 -125.36937 0 1407900 -125.36938 -125.36938 -3.8956537 -0.2503577 -5.3384783 -6.0981251 -125.36938 0 1408000 -125.36938 -125.36938 0.014126699 0.01332807 0.014021394 0.015030632 -125.36938 0 1408100 -125.36938 -125.36938 0.00019370015 -0.0049763947 0.0057378317 -0.00018033663 -125.36938 0 1408200 -125.36938 -125.36938 2.4201214e-05 1.1636037e-05 -4.8625078e-06 6.5830114e-05 -125.36938 0 1408300 -125.36938 -125.36938 2.7834926e-07 9.21118e-07 -3.4138407e-06 3.3277705e-06 -125.36938 0 1408305 -125.36938 -125.36938 3.8774973e-06 4.9907503e-06 4.1316195e-06 2.5101222e-06 -125.36938 0 Loop time of 0.812482 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.369174602 -125.369377482 -125.369377482 Force two-norm initial, final = 0.191662 1.75611e-08 Force max component initial, final = 0.181575 1.23313e-08 Final line search alpha, max atom move = 1 1.23313e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65278 | 0.65278 | 0.65278 | 0.0 | 80.34 Neigh | 0.04647 | 0.04647 | 0.04647 | 0.0 | 5.72 Comm | 0.030717 | 0.030717 | 0.030717 | 0.0 | 3.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.07 Other | | 0.08178 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 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 : 1408305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408305 -125.39159 -125.39159 -46.576743 21.488041 -20.906261 -140.31201 -125.39159 0 1408400 -125.39227 -125.39227 0.8306374 1.3021857 0.30980913 0.87991733 -125.39227 0 1408500 -125.39228 -125.39228 -0.0070825012 -0.032777947 0.13993875 -0.12840831 -125.39228 0 1408600 -125.39228 -125.39228 -0.011046224 -0.10164408 0.075538421 -0.0070330149 -125.39228 0 1408700 -125.39228 -125.39228 -0.064545073 -0.039386608 -0.081780159 -0.072468452 -125.39228 0 1408800 -125.39228 -125.39228 -0.027363188 -0.0085181238 -0.025153708 -0.048417731 -125.39228 0 1408900 -125.39228 -125.39228 -0.0015979054 -0.0036613271 -0.011444707 0.010312318 -125.39228 0 1409000 -125.39228 -125.39228 -0.00043871222 -0.0010737796 0.0028357808 -0.0030781379 -125.39228 0 1409100 -125.39228 -125.39228 -0.0012807865 -0.0020487405 -0.00017682241 -0.0016167965 -125.39228 0 1409200 -125.39228 -125.39228 -6.5365318e-05 -9.1108698e-05 -3.5599504e-05 -6.9387751e-05 -125.39228 0 1409300 -125.39228 -125.39228 -7.7347173e-07 -1.2702985e-06 -1.1398317e-06 8.9714992e-08 -125.39228 0 1409400 -125.39228 -125.39228 -1.4486029e-08 -4.6390385e-08 6.8341026e-08 -6.5408728e-08 -125.39228 0 1409500 -125.39228 -125.39228 2.1594265e-09 7.3420582e-10 2.5012488e-09 3.2428249e-09 -125.39228 0 1409600 -125.39228 -125.39228 2.9255815e-10 2.2647409e-10 1.0064048e-09 -3.5520449e-10 -125.39228 0 1409612 -125.39228 -125.39228 -6.1124244e-10 -4.2707644e-10 -8.5414221e-10 -5.5250868e-10 -125.39228 0 Loop time of 1.81836 on 1 procs for 1307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.391590079 -125.392283093 -125.392283093 Force two-norm initial, final = 0.362343 3.90986e-12 Force max component initial, final = 0.346694 2.1102e-12 Final line search alpha, max atom move = 1 2.1102e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 82.37 Neigh | 0.06431 | 0.06431 | 0.06431 | 0.0 | 3.54 Comm | 0.06735 | 0.06735 | 0.06735 | 0.0 | 3.70 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.08 Other | | 0.1871 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48706 ave 48706 max 48706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48706 Ave neighs/atom = 419.879 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 : 1409612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409612 -125.42392 -125.42392 -66.296795 27.963354 -29.259949 -197.59379 -125.42392 0 1409700 -125.42531 -125.42531 0.53150761 0.56245807 2.6142393 -1.5821746 -125.42531 0 1409800 -125.42533 -125.42533 -0.17917472 -0.20761183 -0.31612794 -0.0137844 -125.42533 0 1409900 -125.42533 -125.42533 0.010486489 0.19471825 -0.034601206 -0.12865758 -125.42533 0 1410000 -125.42533 -125.42533 -0.011104131 5.7457074e-05 -0.010461205 -0.022908646 -125.42533 0 1410100 -125.42533 -125.42533 -0.00070047793 -0.00046917792 -0.001100287 -0.00053196888 -125.42533 0 1410200 -125.42533 -125.42533 -2.0982115e-05 -5.0820362e-05 -0.00010808566 9.5959672e-05 -125.42533 0 1410300 -125.42533 -125.42533 -3.9191488e-07 -5.3256549e-08 -6.8654861e-07 -4.3593949e-07 -125.42533 0 1410386 -125.42533 -125.42533 -6.7382698e-09 4.2483641e-09 1.3696626e-08 -3.81598e-08 -125.42533 0 Loop time of 1.15846 on 1 procs for 774 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 = -125.423917456 -125.425333858 -125.425333858 Force two-norm initial, final = 0.50956 1.15054e-10 Force max component initial, final = 0.488157 9.42754e-11 Final line search alpha, max atom move = 1 9.42754e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89679 | 0.89679 | 0.89679 | 0.0 | 77.41 Neigh | 0.10225 | 0.10225 | 0.10225 | 0.0 | 8.83 Comm | 0.045511 | 0.045511 | 0.045511 | 0.0 | 3.93 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.07 Other | | 0.1129 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48722 ave 48722 max 48722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48722 Ave neighs/atom = 420.017 Neighbor list builds = 106 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 : 1410386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410386 -125.46574 -125.46574 -84.26015 36.490315 -38.174667 -251.0961 -125.46574 0 1410400 -125.46763 -125.46763 7.4357506 7.0786574 7.0671265 8.161468 -125.46763 0 1410500 -125.46805 -125.46805 0.54010218 0.58248164 0.58641931 0.45140557 -125.46805 0 1410600 -125.46806 -125.46806 -0.15618162 0.11326003 -1.009334 0.42752913 -125.46806 0 1410700 -125.46806 -125.46806 1.2731365 0.81997616 1.0351006 1.9643329 -125.46806 0 1410800 -125.46806 -125.46806 0.18620378 -0.41578659 0.46716754 0.50723039 -125.46806 0 1410900 -125.46806 -125.46806 0.070847658 0.0021907282 0.2062927 0.0040595481 -125.46806 0 1411000 -125.46806 -125.46806 -0.046817869 -0.024136581 -0.17478409 0.05846707 -125.46806 0 1411100 -125.46806 -125.46806 -0.33235687 -0.44466116 -0.20715309 -0.34525636 -125.46806 0 1411200 -125.46806 -125.46806 0.00051445877 0.00067308723 0.00048965394 0.00038063514 -125.46806 0 1411300 -125.46806 -125.46806 7.1232508e-07 -4.0462479e-06 -6.3420444e-05 6.9603667e-05 -125.46806 0 1411400 -125.46806 -125.46806 -7.4711958e-07 -9.6022371e-07 4.0642751e-07 -1.6875625e-06 -125.46806 0 1411500 -125.46806 -125.46806 -4.4948677e-07 -5.0893749e-07 -6.768501e-07 -1.6267272e-07 -125.46806 0 1411600 -125.46806 -125.46806 1.2693499e-08 1.5810502e-08 1.3957825e-08 8.3121713e-09 -125.46806 0 1411630 -125.46806 -125.46806 1.5339501e-10 5.3162243e-10 1.3899591e-09 -1.4613965e-09 -125.46806 0 Loop time of 1.85448 on 1 procs for 1244 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 = -125.46573821 -125.468060223 -125.468060223 Force two-norm initial, final = 0.648122 8.88398e-12 Force max component initial, final = 0.620204 3.60971e-12 Final line search alpha, max atom move = 1 3.60971e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 78.71 Neigh | 0.13614 | 0.13614 | 0.13614 | 0.0 | 7.34 Comm | 0.070929 | 0.070929 | 0.070929 | 0.0 | 3.82 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.07 Other | | 0.1861 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 142 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411630 -125.51604 -125.51604 -99.719321 44.454119 -48.42733 -295.18475 -125.51604 0 1411700 -125.51921 -125.51921 2.9560308 15.490543 5.4007992 -12.02325 -125.51921 0 1411800 -125.51931 -125.51931 0.62042316 0.57046138 0.97524679 0.31556132 -125.51931 0 1411900 -125.51932 -125.51932 0.013708428 -0.24571833 0.03558993 0.25125368 -125.51932 0 1412000 -125.51932 -125.51932 0.00092641769 0.011379864 -0.012903979 0.0043033682 -125.51932 0 1412100 -125.51932 -125.51932 0.0017480269 0.00093566815 0.0026916086 0.001616804 -125.51932 0 1412200 -125.51932 -125.51932 0.00012860748 0.00036803344 -7.8219187e-05 9.6008173e-05 -125.51932 0 1412300 -125.51932 -125.51932 1.4291354e-06 1.2887772e-06 1.6776673e-06 1.3209618e-06 -125.51932 0 1412400 -125.51932 -125.51932 -3.528334e-07 -4.5899721e-07 -4.5546055e-08 -5.5395693e-07 -125.51932 0 1412431 -125.51932 -125.51932 -1.2385249e-09 -2.4075387e-09 -2.0880471e-09 7.8001124e-10 -125.51932 0 Loop time of 1.24544 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.516041242 -125.51931568 -125.51931568 Force two-norm initial, final = 0.763791 1.1402e-11 Force max component initial, final = 0.728906 5.94265e-12 Final line search alpha, max atom move = 1 5.94265e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93542 | 0.93542 | 0.93542 | 0.0 | 75.11 Neigh | 0.1408 | 0.1408 | 0.1408 | 0.0 | 11.30 Comm | 0.049119 | 0.049119 | 0.049119 | 0.0 | 3.94 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.07 Other | | 0.119 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412431 -125.57272 -125.57272 -112.34456 49.829624 -57.044442 -329.81885 -125.57272 0 1412500 -125.5767 -125.5767 -0.96265647 -2.3476271 -1.5685556 1.0282133 -125.5767 0 1412600 -125.57679 -125.57679 -0.097562779 -0.033895186 -0.070220524 -0.18857263 -125.57679 0 1412700 -125.57679 -125.57679 -0.34327103 -0.72866866 -0.17864838 -0.12249604 -125.57679 0 1412800 -125.57679 -125.57679 -0.18642843 -0.87112621 0.13912702 0.17271392 -125.57679 0 1412900 -125.57679 -125.57679 0.0065489967 -0.002168046 0.0066069581 0.015208078 -125.57679 0 1413000 -125.57679 -125.57679 0.0035949041 -0.0055266148 0.013849303 0.0024620239 -125.57679 0 1413082 -125.57679 -125.57679 0.0016334377 0.0002888473 0.0013932915 0.0032181742 -125.57679 0 Loop time of 1.02093 on 1 procs for 651 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 = -125.572716832 -125.576787845 -125.576787845 Force two-norm initial, final = 0.854086 1.30229e-05 Force max component initial, final = 0.814173 7.94459e-06 Final line search alpha, max atom move = 1 7.94459e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78187 | 0.78187 | 0.78187 | 0.0 | 76.58 Neigh | 0.097508 | 0.097508 | 0.097508 | 0.0 | 9.55 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 3.95 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.07 Other | | 0.1004 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48738 ave 48738 max 48738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48738 Ave neighs/atom = 420.155 Neighbor list builds = 95 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 : 1413082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413082 -125.63191 -125.63191 -112.03604 56.788519 -63.41365 -329.48298 -125.63191 0 1413100 -125.6356 -125.6356 -62.172889 -107.12604 -85.478297 6.0856695 -125.6356 0 1413200 -125.63611 -125.63611 -5.7552816 -12.492699 3.9264926 -8.6996388 -125.63611 0 1413300 -125.63615 -125.63615 -0.16664625 0.13365207 0.7214125 -1.3550033 -125.63615 0 1413400 -125.63615 -125.63615 -0.41688025 -0.67215265 -1.0216928 0.44320467 -125.63615 0 1413500 -125.63615 -125.63615 -0.020353425 -0.12708041 0.15346415 -0.087444017 -125.63615 0 1413600 -125.63615 -125.63615 -0.0071881957 -0.0068385377 0.0010856593 -0.015811709 -125.63615 0 1413700 -125.63615 -125.63615 0.043398435 0.075612831 0.049769296 0.004813178 -125.63615 0 1413800 -125.63615 -125.63615 0.00053594072 0.00062830189 0.00069111933 0.00028840095 -125.63615 0 1413900 -125.63615 -125.63615 -0.00017300856 -0.00043478544 0.00015040783 -0.00023464807 -125.63615 0 1414000 -125.63615 -125.63615 4.0715709e-06 2.5020124e-06 5.9578908e-06 3.7548094e-06 -125.63615 0 1414100 -125.63615 -125.63615 -1.2950783e-07 -1.1881932e-07 -1.798769e-07 -8.9827287e-08 -125.63615 0 1414183 -125.63615 -125.63615 -1.9134412e-09 -3.8758194e-09 5.5464867e-09 -7.4109908e-09 -125.63615 0 Loop time of 1.64465 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 = -125.631914561 -125.636151945 -125.636151945 Force two-norm initial, final = 0.859316 2.5431e-11 Force max component initial, final = 0.813062 1.82891e-11 Final line search alpha, max atom move = 1 1.82891e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 76.46 Neigh | 0.16424 | 0.16424 | 0.16424 | 0.0 | 9.99 Comm | 0.06401 | 0.06401 | 0.06401 | 0.0 | 3.89 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.07 Other | | 0.1574 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414183 -125.68663 -125.68663 -101.3368 60.932951 -67.042818 -297.90053 -125.68663 0 1414200 -125.68967 -125.68967 0.29576514 12.266269 1.2634444 -12.642417 -125.68967 0 1414300 -125.69016 -125.69016 -2.3273875 -4.9670507 -0.11836078 -1.8967511 -125.69016 0 1414400 -125.69017 -125.69017 -0.2136076 -0.23622145 -0.19662676 -0.20797457 -125.69017 0 1414500 -125.69017 -125.69017 -0.0016668586 -0.001434692 0.0018202069 -0.0053860908 -125.69017 0 1414600 -125.69017 -125.69017 0.0060280394 0.0089025753 0.0039494338 0.0052321092 -125.69017 0 1414700 -125.69017 -125.69017 0.0001160833 0.0002571669 -7.7720672e-05 0.00016880368 -125.69017 0 1414800 -125.69017 -125.69017 -3.4687636e-07 -2.1486596e-06 -4.9547541e-06 6.0627846e-06 -125.69017 0 1414900 -125.69017 -125.69017 2.189912e-06 1.3819228e-06 3.0460296e-06 2.1417835e-06 -125.69017 0 1414954 -125.69017 -125.69017 3.1369268e-08 1.1396267e-08 -1.9878617e-09 8.4699398e-08 -125.69017 0 Loop time of 1.14611 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 = -125.686629499 -125.690171178 -125.690171178 Force two-norm initial, final = 0.785946 2.28279e-10 Force max component initial, final = 0.734877 2.08955e-10 Final line search alpha, max atom move = 1 2.08955e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90936 | 0.90936 | 0.90936 | 0.0 | 79.34 Neigh | 0.074431 | 0.074431 | 0.074431 | 0.0 | 6.49 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 3.91 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.1165 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48831 ave 48831 max 48831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48831 Ave neighs/atom = 420.957 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 : 1414954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414954 -125.72699 -125.72699 -73.2026 61.877863 -65.913012 -215.57265 -125.72699 0 1415000 -125.7287 -125.7287 -9.8385973 -13.959691 -14.938688 -0.61741287 -125.7287 0 1415100 -125.72883 -125.72883 -0.74054223 -1.0035635 -0.0047793314 -1.2132839 -125.72883 0 1415200 -125.72883 -125.72883 -0.16106173 -0.33789555 -0.2431982 0.097908546 -125.72883 0 1415300 -125.72883 -125.72883 -0.22970996 -0.32549739 -0.33837552 -0.025256977 -125.72883 0 1415400 -125.72883 -125.72883 0.040496401 -0.043178003 0.033505101 0.13116211 -125.72883 0 1415500 -125.72883 -125.72883 0.00076549644 0.011471027 -0.0099250408 0.00075050292 -125.72883 0 1415600 -125.72883 -125.72883 0.00044119319 -0.00014631682 0.0010778586 0.00039203781 -125.72883 0 1415700 -125.72883 -125.72883 6.9643967e-09 -2.8893228e-07 1.139934e-08 2.9842613e-07 -125.72883 0 1415800 -125.72883 -125.72883 2.5195987e-08 1.3888682e-08 2.9590888e-08 3.2108391e-08 -125.72883 0 1415873 -125.72883 -125.72883 -3.59741e-10 -3.17194e-10 -6.0858086e-10 -1.5344814e-10 -125.72883 0 Loop time of 1.36197 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 = -125.726990682 -125.7288305 -125.7288305 Force two-norm initial, final = 0.589163 2.76577e-12 Force max component initial, final = 0.531624 1.50069e-12 Final line search alpha, max atom move = 1 1.50069e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 77.61 Neigh | 0.11664 | 0.11664 | 0.11664 | 0.0 | 8.56 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 3.91 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.07 Other | | 0.1338 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 129 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 : 1415873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415873 -125.7411 -125.7411 -23.32374 60.857563 -57.194186 -73.634597 -125.7411 0 1415900 -125.7413 -125.7413 -0.71344479 -0.83198087 1.9306998 -3.2390533 -125.7413 0 1416000 -125.74132 -125.74132 -0.51880465 -1.2584256 -1.5646721 1.2666837 -125.74132 0 1416100 -125.74132 -125.74132 -0.1173012 0.40414082 -0.18141718 -0.57462722 -125.74132 0 1416200 -125.74133 -125.74133 0.23644426 0.089697879 0.55519755 0.064437351 -125.74133 0 1416300 -125.74133 -125.74133 0.013785164 0.017108876 -0.005430631 0.029677246 -125.74133 0 1416400 -125.74133 -125.74133 -0.0020792211 0.0041838639 -0.0066275577 -0.0037939695 -125.74133 0 1416500 -125.74133 -125.74133 -1.5679987e-06 9.5020455e-06 -8.7180991e-08 -1.4118861e-05 -125.74133 0 1416600 -125.74133 -125.74133 1.6173666e-07 1.5512103e-07 1.5933601e-07 1.7075294e-07 -125.74133 0 1416700 -125.74133 -125.74133 -1.0674061e-09 -1.1657057e-09 -2.8733124e-09 8.3679967e-10 -125.74133 0 1416728 -125.74133 -125.74133 8.9977124e-10 -2.1115269e-09 1.5801846e-09 3.2306561e-09 -125.74133 0 Loop time of 1.23942 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.741098354 -125.74132519 -125.74132519 Force two-norm initial, final = 0.277697 1.0426e-11 Force max component initial, final = 0.181553 7.9657e-12 Final line search alpha, max atom move = 1 7.9657e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 80.79 Neigh | 0.062524 | 0.062524 | 0.062524 | 0.0 | 5.04 Comm | 0.046844 | 0.046844 | 0.046844 | 0.0 | 3.78 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.07 Other | | 0.1276 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 1416728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416728 -125.72066 -125.72066 42.48306 54.479813 -42.884072 115.85344 -125.72066 0 1416800 -125.72114 -125.72114 -2.4687311 -3.6170605 -3.5083398 -0.28079288 -125.72114 0 1416900 -125.72115 -125.72115 0.098789372 -0.2228651 0.15594904 0.36328417 -125.72115 0 1417000 -125.72115 -125.72115 -0.012092279 0.13338316 -0.099242022 -0.07041798 -125.72115 0 1417100 -125.72115 -125.72115 -0.024969415 -0.020395549 -0.028080624 -0.026432071 -125.72115 0 1417200 -125.72115 -125.72115 5.3203929e-05 -0.00083812906 0.0018183007 -0.00082055989 -125.72115 0 1417300 -125.72115 -125.72115 4.0526893e-09 4.0306951e-07 6.1462108e-07 -1.0055325e-06 -125.72115 0 1417400 -125.72115 -125.72115 -3.4745787e-09 3.3476358e-09 -3.2889151e-09 -1.0482457e-08 -125.72115 0 1417488 -125.72115 -125.72115 3.4789645e-09 8.2913295e-09 -7.2395467e-09 9.3851106e-09 -125.72115 0 Loop time of 1.05492 on 1 procs for 760 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 = -125.720661478 -125.721145943 -125.721145943 Force two-norm initial, final = 0.339187 3.80658e-11 Force max component initial, final = 0.285629 2.31378e-11 Final line search alpha, max atom move = 1 2.31378e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8621 | 0.8621 | 0.8621 | 0.0 | 81.72 Neigh | 0.043889 | 0.043889 | 0.043889 | 0.0 | 4.16 Comm | 0.040346 | 0.040346 | 0.040346 | 0.0 | 3.82 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.08 Other | | 0.1076 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 1417488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417488 -125.66694 -125.66694 107.76985 38.722609 -24.527726 309.11466 -125.66694 0 1417500 -125.66957 -125.66957 4.3142365 -3.2730059 15.163472 1.0522436 -125.66957 0 1417600 -125.67019 -125.67019 2.8650041 10.209341 -4.6275345 3.0132055 -125.67019 0 1417700 -125.67021 -125.67021 -0.32967218 0.36264694 -1.0563126 -0.29535093 -125.67021 0 1417800 -125.67021 -125.67021 -0.098506008 -0.61158082 0.22616035 0.089902446 -125.67021 0 1417900 -125.67021 -125.67021 0.023336309 -0.079490085 0.075337168 0.074161845 -125.67021 0 1418000 -125.67021 -125.67021 0.027732743 0.34613535 -0.066939675 -0.19599744 -125.67021 0 1418100 -125.67021 -125.67021 0.043428641 0.067460844 0.021133507 0.041691571 -125.67021 0 1418200 -125.67021 -125.67021 0.0077826363 -0.14226002 0.022054905 0.14355302 -125.67021 0 1418300 -125.67021 -125.67021 -0.0036376453 -0.0014153611 -0.0018608279 -0.007636747 -125.67021 0 1418400 -125.67021 -125.67021 -0.00044471601 0.00095271992 6.4260158e-05 -0.0023511281 -125.67021 0 1418500 -125.67021 -125.67021 -0.00010714284 -9.1362257e-05 -0.00083172282 0.00060165655 -125.67021 0 1418600 -125.67021 -125.67021 6.3349443e-05 7.3907634e-05 5.2609363e-05 6.3531332e-05 -125.67021 0 1418698 -125.67021 -125.67021 1.1036065e-09 2.794464e-09 -1.2093256e-09 1.7256812e-09 -125.67021 0 Loop time of 1.75559 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.666943933 -125.67021425 -125.67021425 Force two-norm initial, final = 0.790176 1.61702e-11 Force max component initial, final = 0.762185 6.89247e-12 Final line search alpha, max atom move = 1 6.89247e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 78.93 Neigh | 0.12489 | 0.12489 | 0.12489 | 0.0 | 7.11 Comm | 0.068355 | 0.068355 | 0.068355 | 0.0 | 3.89 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.07 Other | | 0.1751 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418698 -125.59075 -125.59075 159.76092 21.645773 -5.0086934 462.64569 -125.59075 0 1418700 -125.59115 -125.59115 -0.36543169 26.018219 30.725733 -57.840247 -125.59115 0 1418800 -125.59768 -125.59768 -13.623313 -24.408701 -1.0384334 -15.422805 -125.59768 0 1418900 -125.59772 -125.59772 1.5984768 0.7660098 2.4141374 1.6152833 -125.59772 0 1419000 -125.59772 -125.59772 -0.33446074 -0.71592909 -1.3783958 1.0909427 -125.59772 0 1419100 -125.59772 -125.59772 -0.16141082 -0.19199939 -0.19120487 -0.10102821 -125.59772 0 1419200 -125.59772 -125.59772 -0.00015579868 -0.00058614327 -0.00037919864 0.00049794587 -125.59772 0 1419300 -125.59772 -125.59772 0.00013318184 0.00024398474 5.2167692e-06 0.00015034401 -125.59772 0 1419400 -125.59772 -125.59772 -1.966859e-06 8.9849159e-07 -3.2646517e-06 -3.5344169e-06 -125.59772 0 1419500 -125.59772 -125.59772 -8.7346717e-09 -8.4426202e-09 -7.582754e-09 -1.0178641e-08 -125.59772 0 1419550 -125.59772 -125.59772 -1.3561986e-08 -4.9734719e-08 2.7024384e-08 -1.7975623e-08 -125.59772 0 Loop time of 1.2865 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 = -125.590750326 -125.597724568 -125.597724568 Force two-norm initial, final = 1.17158 1.47249e-10 Force max component initial, final = 1.14106 1.22728e-10 Final line search alpha, max atom move = 1 1.22728e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98659 | 0.98659 | 0.98659 | 0.0 | 76.69 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 9.55 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 3.93 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.07 Other | | 0.1253 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419550 -125.50573 -125.50573 183.83161 -2.1487271 7.0957253 546.54782 -125.50573 0 1419600 -125.51471 -125.51471 -0.45581789 0.031509607 3.7697784 -5.1687417 -125.51471 0 1419700 -125.51509 -125.51509 -0.44021143 0.50366186 -1.3565327 -0.46776345 -125.51509 0 1419800 -125.51509 -125.51509 -0.31482714 0.55339789 0.4319528 -1.9298321 -125.51509 0 1419900 -125.51509 -125.51509 -0.06660939 -0.084853744 -0.02805661 -0.086917817 -125.51509 0 1420000 -125.51509 -125.51509 0.0032061749 -0.0050912743 0.026505475 -0.011795676 -125.51509 0 1420100 -125.51509 -125.51509 0.011007044 0.0045591272 0.00011026483 0.02835174 -125.51509 0 1420200 -125.51509 -125.51509 0.0034800237 0.0063920792 0.0078548087 -0.003806817 -125.51509 0 1420300 -125.51509 -125.51509 -0.0017049903 -0.0018183333 -0.0018712882 -0.0014253495 -125.51509 0 1420398 -125.51509 -125.51509 -7.8713633e-07 -1.5182831e-06 -6.3163596e-07 -2.1148997e-07 -125.51509 0 Loop time of 1.20957 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 = -125.505728095 -125.515092033 -125.515092033 Force two-norm initial, final = 1.38264 2.92813e-08 Force max component initial, final = 1.34855 5.68026e-09 Final line search alpha, max atom move = 1 5.68026e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96756 | 0.96756 | 0.96756 | 0.0 | 79.99 Neigh | 0.073501 | 0.073501 | 0.073501 | 0.0 | 6.08 Comm | 0.046233 | 0.046233 | 0.046233 | 0.0 | 3.82 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.08 Other | | 0.1211 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 77 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 : 1420398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420398 -125.42163 -125.42163 190.85589 -13.858304 14.094554 572.33141 -125.42163 0 1420400 -125.42223 -125.42223 -1.5731891 33.412112 34.390888 -72.522568 -125.42223 0 1420500 -125.43152 -125.43152 -1.6025499 -0.78412335 -4.3858899 0.3623637 -125.43152 0 1420600 -125.43156 -125.43156 -0.26048802 -0.007257571 -0.37523472 -0.39897176 -125.43156 0 1420700 -125.43157 -125.43157 -0.076654164 0.04193524 0.19737713 -0.46927486 -125.43157 0 1420800 -125.43157 -125.43157 0.076505965 0.036837989 0.080278095 0.11240181 -125.43157 0 1420900 -125.43157 -125.43157 0.025340281 0.028740739 0.045231455 0.0020486488 -125.43157 0 1421000 -125.43157 -125.43157 -0.0058780469 0.0013254262 -0.0047119042 -0.014247663 -125.43157 0 1421100 -125.43157 -125.43157 0.0015191416 -0.0030475967 -0.0045644556 0.012169477 -125.43157 0 1421200 -125.43157 -125.43157 0.00020668486 -0.00010720315 -0.0024916799 0.0032189376 -125.43157 0 1421300 -125.43157 -125.43157 0.00021623413 -0.00010984472 0.0003112085 0.00044733861 -125.43157 0 1421400 -125.43157 -125.43157 7.6158978e-07 7.323769e-07 1.1734498e-06 3.7894265e-07 -125.43157 0 1421500 -125.43157 -125.43157 7.970939e-07 -2.0803038e-07 1.7029807e-06 8.963314e-07 -125.43157 0 1421600 -125.43157 -125.43157 2.5965475e-10 8.0489155e-11 1.5663897e-09 -8.6791465e-10 -125.43157 0 1421625 -125.43157 -125.43157 1.6910463e-09 1.8827852e-09 2.589581e-09 6.0077281e-10 -125.43157 0 Loop time of 1.79702 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.421628699 -125.431566156 -125.431566156 Force two-norm initial, final = 1.44805 1.26931e-11 Force max component initial, final = 1.41286 6.39557e-12 Final line search alpha, max atom move = 1 6.39557e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 79.35 Neigh | 0.11991 | 0.11991 | 0.11991 | 0.0 | 6.67 Comm | 0.068742 | 0.068742 | 0.068742 | 0.0 | 3.83 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.07 Other | | 0.1809 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421625 -125.3439 -125.3439 181.07904 -24.366042 16.88349 550.71967 -125.3439 0 1421700 -125.35271 -125.35271 1.8641736 2.761802 1.9043787 0.92634022 -125.35271 0 1421800 -125.35297 -125.35297 2.40103 2.6176114 -0.86459617 5.4500748 -125.35297 0 1421900 -125.35297 -125.35297 0.30970273 0.8596877 -0.30725925 0.37667974 -125.35297 0 1422000 -125.35297 -125.35297 0.017890914 0.12578512 -0.026736038 -0.045376337 -125.35297 0 1422100 -125.35297 -125.35297 -0.0020027519 0.0020755668 -0.0048113035 -0.0032725189 -125.35297 0 1422200 -125.35297 -125.35297 -0.021202744 -0.021425132 -0.018161358 -0.024021741 -125.35297 0 1422300 -125.35297 -125.35297 -0.00048704575 -0.0009985215 -0.00028880024 -0.00017381549 -125.35297 0 1422400 -125.35297 -125.35297 -1.6734985e-06 -1.7253079e-06 -1.7221929e-06 -1.5729948e-06 -125.35297 0 1422500 -125.35297 -125.35297 1.6355521e-08 1.5140487e-08 1.1269777e-08 2.26563e-08 -125.35297 0 1422600 -125.35297 -125.35297 2.1401125e-10 5.7316418e-09 -6.4338634e-09 1.3442554e-09 -125.35297 0 1422631 -125.35297 -125.35297 9.0742366e-12 3.9832717e-09 -2.4014511e-09 -1.5545979e-09 -125.35297 0 Loop time of 1.45701 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.343900982 -125.352972783 -125.352972783 Force two-norm initial, final = 1.39428 1.39496e-11 Force max component initial, final = 1.36021 9.84418e-12 Final line search alpha, max atom move = 1 9.84418e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 78.53 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 7.79 Comm | 0.056077 | 0.056077 | 0.056077 | 0.0 | 3.85 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.07 Other | | 0.142 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422631 -125.38078 -125.38078 -58.268982 -12.461657 16.138899 -178.48419 -125.38078 0 1422700 -125.38188 -125.38188 -0.73023141 0.053347585 -0.93941706 -1.3046248 -125.38188 0 1422800 -125.38191 -125.38191 -2.479769 0.48413996 -3.6971828 -4.226264 -125.38191 0 1422900 -125.38191 -125.38191 -0.0092915725 0.054795954 -0.060244322 -0.02242635 -125.38191 0 1423000 -125.38191 -125.38191 -0.00081355677 0.0069693932 -0.0015024466 -0.0079076169 -125.38191 0 1423100 -125.38191 -125.38191 -3.6389813e-05 0.00011870316 -0.00033111213 0.00010323953 -125.38191 0 1423200 -125.38191 -125.38191 -1.1615859e-06 -1.4777995e-06 -3.2110402e-07 -1.6858543e-06 -125.38191 0 1423300 -125.38191 -125.38191 -6.3651595e-12 -4.9306763e-10 5.0465326e-11 4.2350682e-10 -125.38191 0 1423308 -125.38191 -125.38191 2.2681491e-10 -1.9661775e-10 1.4013281e-09 -5.2426564e-10 -125.38191 0 Loop time of 0.992269 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.38077838 -125.381912728 -125.381912728 Force two-norm initial, final = 0.454025 9.56258e-12 Force max component initial, final = 0.441058 3.46214e-12 Final line search alpha, max atom move = 1 3.46214e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 76.97 Neigh | 0.094348 | 0.094348 | 0.094348 | 0.0 | 9.51 Comm | 0.038701 | 0.038701 | 0.038701 | 0.0 | 3.90 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.09462 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48632 ave 48632 max 48632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48632 Ave neighs/atom = 419.241 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 : 1423308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423308 -125.30459 -125.30459 162.17632 -32.593575 20.816826 498.3057 -125.30459 0 1423400 -125.31185 -125.31185 -6.2355529 -5.652571 -0.56433353 -12.489754 -125.31185 0 1423500 -125.31193 -125.31193 0.45330962 1.5631929 -0.87633853 0.67307447 -125.31193 0 1423600 -125.31193 -125.31193 0.097658239 -0.1864349 0.3363039 0.14310572 -125.31193 0 1423700 -125.31193 -125.31193 -0.0015790538 0.01714783 0.018544128 -0.04042912 -125.31193 0 1423800 -125.31193 -125.31193 -0.02699786 -0.022896858 -0.023977134 -0.034119588 -125.31193 0 1423900 -125.31193 -125.31193 -0.0036779522 0.0021691498 0.0015026491 -0.014705656 -125.31193 0 1424000 -125.31193 -125.31193 0.00015247236 -0.0016095176 0.0035351682 -0.0014682335 -125.31193 0 1424100 -125.31193 -125.31193 1.1495689e-05 1.2451355e-05 1.2040348e-05 9.9953623e-06 -125.31193 0 1424200 -125.31193 -125.31193 8.1727646e-09 2.6221655e-08 1.5094711e-08 -1.6798072e-08 -125.31193 0 1424251 -125.31193 -125.31193 -3.1653323e-11 1.265687e-09 -6.896768e-10 -6.709702e-10 -125.31193 0 Loop time of 1.41709 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.304589253 -125.311933992 -125.311933992 Force two-norm initial, final = 1.26285 7.446e-12 Force max component initial, final = 1.23115 3.12881e-12 Final line search alpha, max atom move = 1 3.12881e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 77.40 Neigh | 0.12531 | 0.12531 | 0.12531 | 0.0 | 8.84 Comm | 0.054691 | 0.054691 | 0.054691 | 0.0 | 3.86 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.07 Other | | 0.139 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 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 : 1424251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424251 -125.24556 -125.24556 142.44673 -31.790953 20.660793 438.47034 -125.24556 0 1424300 -125.25099 -125.25099 2.8891223 -1.0869846 5.5607305 4.1936209 -125.25099 0 1424400 -125.25125 -125.25125 2.7482957 7.8233044 5.1704878 -4.7489052 -125.25125 0 1424500 -125.25126 -125.25126 0.62718965 0.31405989 0.20902903 1.35848 -125.25126 0 1424600 -125.25126 -125.25126 -0.2442859 -0.84216945 -0.060161732 0.16947349 -125.25126 0 1424700 -125.25126 -125.25126 0.015938572 -0.005828035 0.011307117 0.042336634 -125.25126 0 1424800 -125.25126 -125.25126 0.0072664029 0.015778751 -0.0051251409 0.011145598 -125.25126 0 1424900 -125.25126 -125.25126 0.0036614006 0.010284131 0.010101027 -0.009400956 -125.25126 0 1425000 -125.25126 -125.25126 9.3817408e-05 0.00048564214 0.00037982881 -0.00058401873 -125.25126 0 Loop time of 1.1185 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.245560059 -125.25125592 -125.25125592 Force two-norm initial, final = 1.11189 8.43975e-06 Force max component initial, final = 1.08382 1.63023e-06 Final line search alpha, max atom move = 1 1.63023e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86276 | 0.86276 | 0.86276 | 0.0 | 77.14 Neigh | 0.10319 | 0.10319 | 0.10319 | 0.0 | 9.23 Comm | 0.043467 | 0.043467 | 0.043467 | 0.0 | 3.89 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.1081 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425000 -125.19647 -125.19647 116.12152 -33.007513 17.524556 363.84753 -125.19647 0 1425100 -125.20045 -125.20045 -4.4344947 -4.7879022 -4.9836402 -3.5319417 -125.20045 0 1425200 -125.2005 -125.2005 0.24969868 0.42761501 0.19812317 0.12335788 -125.2005 0 1425300 -125.20051 -125.20051 0.054033778 -0.12561586 0.39899811 -0.11128092 -125.20051 0 1425400 -125.20051 -125.20051 -0.00084227105 0.0025099883 0.0024319069 -0.0074687083 -125.20051 0 1425500 -125.20051 -125.20051 0.0016771922 0.0011881857 0.0018840357 0.0019593552 -125.20051 0 1425600 -125.20051 -125.20051 0.00022875126 0.0048521451 -0.0041188691 -4.7022209e-05 -125.20051 0 1425700 -125.20051 -125.20051 0.00013476307 0.00013341977 0.00017677194 9.4097506e-05 -125.20051 0 Loop time of 1.08921 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.196470929 -125.200505516 -125.200505516 Force two-norm initial, final = 0.92454 7.19236e-07 Force max component initial, final = 0.899747 4.37273e-07 Final line search alpha, max atom move = 1 4.37273e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81922 | 0.81922 | 0.81922 | 0.0 | 75.21 Neigh | 0.12032 | 0.12032 | 0.12032 | 0.0 | 11.05 Comm | 0.043942 | 0.043942 | 0.043942 | 0.0 | 4.03 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.08 Other | | 0.1047 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 126 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 : 1425700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425700 -125.15709 -125.15709 94.450423 -27.30754 15.412973 295.24584 -125.15709 0 1425800 -125.15974 -125.15974 4.0036177 -1.5173615 11.116264 2.4119505 -125.15974 0 1425900 -125.15975 -125.15975 0.13925831 0.69338473 0.091166478 -0.36677628 -125.15975 0 1426000 -125.15975 -125.15975 -0.059541211 -0.20997984 0.073376493 -0.042020283 -125.15975 0 1426100 -125.15975 -125.15975 -0.0057726737 -0.0098515768 -0.0060709456 -0.0013954987 -125.15975 0 1426200 -125.15975 -125.15975 -0.00037735524 0.0009584298 -0.002302304 0.00021180848 -125.15975 0 1426300 -125.15975 -125.15975 -0.00015865182 -6.9555128e-05 -7.8885759e-05 -0.00032751458 -125.15975 0 1426400 -125.15975 -125.15975 -7.5603727e-06 -1.3944646e-05 -1.8220747e-06 -6.9143973e-06 -125.15975 0 1426500 -125.15975 -125.15975 6.1586832e-09 5.2223292e-09 -9.8396525e-10 1.4237686e-08 -125.15975 0 1426600 -125.15975 -125.15975 -1.5748157e-11 2.7563419e-11 2.436268e-10 -3.1843469e-10 -125.15975 0 1426635 -125.15975 -125.15975 -9.0463661e-10 -7.4082758e-10 -3.2130751e-09 1.2399928e-09 -125.15975 0 Loop time of 1.38218 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.157092646 -125.159754567 -125.159754567 Force two-norm initial, final = 0.750281 8.96388e-12 Force max component initial, final = 0.730367 7.9505e-12 Final line search alpha, max atom move = 1 7.9505e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 79.40 Neigh | 0.08895 | 0.08895 | 0.08895 | 0.0 | 6.44 Comm | 0.053878 | 0.053878 | 0.053878 | 0.0 | 3.90 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.08 Other | | 0.1406 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 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 : 1426635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426635 -125.12728 -125.12728 70.239804 -22.444071 10.123217 223.04027 -125.12728 0 1426700 -125.12874 -125.12874 -11.15864 -27.42923 17.108655 -23.155347 -125.12874 0 1426800 -125.12882 -125.12882 0.28198597 3.9699883 -1.4455262 -1.6785042 -125.12882 0 1426900 -125.12882 -125.12882 0.2899747 0.037052823 0.63230784 0.20056344 -125.12882 0 1427000 -125.12882 -125.12882 0.35483466 0.81308643 0.47458432 -0.22316679 -125.12882 0 1427100 -125.12882 -125.12882 -0.0061165219 -0.017193651 0.0062086648 -0.0073645792 -125.12882 0 1427200 -125.12882 -125.12882 0.013517221 0.018255631 0.0058032036 0.01649283 -125.12882 0 1427284 -125.12882 -125.12882 0.00542147 0.010050886 0.0011386067 0.0050749174 -125.12882 0 Loop time of 0.932853 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.127279662 -125.128824358 -125.128824358 Force two-norm initial, final = 0.567106 2.8502e-05 Force max component initial, final = 0.551913 2.48772e-05 Final line search alpha, max atom move = 1 2.48772e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73811 | 0.73811 | 0.73811 | 0.0 | 79.12 Neigh | 0.066518 | 0.066518 | 0.066518 | 0.0 | 7.13 Comm | 0.035539 | 0.035539 | 0.035539 | 0.0 | 3.81 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.07 Other | | 0.09186 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 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 : 1427284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427284 -125.10677 -125.10677 47.548999 -17.349178 6.5282477 153.46793 -125.10677 0 1427300 -125.10738 -125.10738 -55.802504 -30.390007 -111.87732 -25.140189 -125.10738 0 1427400 -125.1075 -125.1075 -0.044684212 -1.2175826 0.2346174 0.84891257 -125.1075 0 1427500 -125.1075 -125.1075 -0.68982535 -0.68715445 -1.3115373 -0.070784331 -125.1075 0 1427600 -125.10751 -125.10751 0.051178502 -0.42019915 0.58402199 -0.010287327 -125.10751 0 1427700 -125.10751 -125.10751 0.089910041 0.092600343 0.12419877 0.052931009 -125.10751 0 1427800 -125.10751 -125.10751 0.005620629 0.01170561 -0.0014103796 0.0065666567 -125.10751 0 1427900 -125.10751 -125.10751 0.0014561095 0.00034266644 0.0054906775 -0.0014650153 -125.10751 0 1428000 -125.10751 -125.10751 3.9648124e-05 3.9099048e-05 3.9059705e-05 4.0785619e-05 -125.10751 0 1428100 -125.10751 -125.10751 6.4220973e-10 -4.8455879e-09 -1.9371297e-09 8.7093468e-09 -125.10751 0 1428200 -125.10751 -125.10751 -3.027747e-10 1.5323788e-10 5.4631029e-10 -1.6078723e-09 -125.10751 0 1428209 -125.10751 -125.10751 -4.9728853e-10 -7.6774662e-10 -1.4864411e-09 7.6232209e-10 -125.10751 0 Loop time of 1.28029 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.106765853 -125.107506095 -125.107506095 Force two-norm initial, final = 0.390624 5.70035e-12 Force max component initial, final = 0.379844 3.67958e-12 Final line search alpha, max atom move = 1 3.67958e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 81.49 Neigh | 0.058542 | 0.058542 | 0.058542 | 0.0 | 4.57 Comm | 0.047838 | 0.047838 | 0.047838 | 0.0 | 3.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.07 Other | | 0.1294 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 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 : 1428209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428209 -125.09532 -125.09532 28.920996 -5.928692 4.7862263 87.905454 -125.09532 0 1428300 -125.09556 -125.09556 3.3473494 4.5089531 1.0387523 4.4943429 -125.09556 0 1428400 -125.09556 -125.09556 -0.032779243 -0.33542321 0.019700707 0.21738477 -125.09556 0 1428500 -125.09556 -125.09556 -0.077139875 0.10581025 -0.33717468 -5.5186744e-05 -125.09556 0 1428600 -125.09556 -125.09556 -0.06226915 -0.056588948 -0.13304662 0.0028281207 -125.09556 0 1428700 -125.09556 -125.09556 -0.034985969 -0.024710234 -0.034969587 -0.045278085 -125.09556 0 1428800 -125.09556 -125.09556 -0.024107467 -0.054330217 0.0066519477 -0.024644132 -125.09556 0 1428900 -125.09556 -125.09556 -0.016564219 0.012291005 -0.037656987 -0.024326674 -125.09556 0 1429000 -125.09556 -125.09556 -0.00062548373 0.002102489 -0.0046763383 0.00069739815 -125.09556 0 1429084 -125.09556 -125.09556 -9.7557424e-05 -0.00033346135 -0.00010678512 0.0001475742 -125.09556 0 Loop time of 1.26344 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.095323191 -125.095562185 -125.095562185 Force two-norm initial, final = 0.222792 9.83055e-07 Force max component initial, final = 0.217607 8.25555e-07 Final line search alpha, max atom move = 1 8.25555e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 82.87 Neigh | 0.03404 | 0.03404 | 0.03404 | 0.0 | 2.69 Comm | 0.046718 | 0.046718 | 0.046718 | 0.0 | 3.70 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.1345 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 1429084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429084 -125.09287 -125.09287 5.2025294 -2.4094263 0.5572379 17.459777 -125.09287 0 1429100 -125.09288 -125.09288 -2.158005 -1.0584747 -4.2828624 -1.1326778 -125.09288 0 1429200 -125.09288 -125.09288 -0.050479052 -0.20900976 -0.25659824 0.31417085 -125.09288 0 1429300 -125.09288 -125.09288 0.024684786 -0.10349967 0.11118094 0.066373086 -125.09288 0 1429400 -125.09288 -125.09288 0.072743971 0.055958022 0.016316198 0.14595769 -125.09288 0 1429500 -125.09288 -125.09288 -0.039170879 -0.038107087 -0.053615852 -0.025789698 -125.09288 0 1429600 -125.09288 -125.09288 -3.2022429e-05 -8.2288095e-05 -6.1710681e-06 -7.6081225e-06 -125.09288 0 1429700 -125.09288 -125.09288 1.0690205e-06 -1.1456769e-06 3.2485581e-06 1.1041802e-06 -125.09288 0 1429800 -125.09288 -125.09288 -4.1565909e-09 -4.2735846e-08 2.423333e-08 6.0327429e-09 -125.09288 0 1429900 -125.09288 -125.09288 1.0046386e-09 1.542757e-09 8.8962646e-10 5.8153223e-10 -125.09288 0 1429932 -125.09288 -125.09288 -3.5538433e-10 1.1552746e-10 -6.7027891e-10 -5.1140153e-10 -125.09288 0 Loop time of 1.20768 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.092869251 -125.092880582 -125.092880582 Force two-norm initial, final = 0.0447361 2.85275e-12 Force max component initial, final = 0.0432252 1.65944e-12 Final line search alpha, max atom move = 1 1.65944e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 84.24 Neigh | 0.014975 | 0.014975 | 0.014975 | 0.0 | 1.24 Comm | 0.044298 | 0.044298 | 0.044298 | 0.0 | 3.67 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.1299 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 1429932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429932 -125.09937 -125.09937 -12.999525 6.3641048 -1.1826643 -44.180015 -125.09937 0 1430000 -125.09943 -125.09943 0.049120022 0.062526558 0.074539879 0.01029363 -125.09943 0 1430100 -125.09943 -125.09943 -0.089320751 -0.22552948 -0.19093224 0.14849947 -125.09943 0 1430200 -125.09943 -125.09943 -0.0087333757 -0.14743362 -0.21122993 0.33246342 -125.09943 0 1430300 -125.09943 -125.09943 -0.031478505 -0.0065442665 -0.053709286 -0.034181963 -125.09943 0 1430400 -125.09943 -125.09943 -0.0018349878 -0.0035951652 -0.011732674 0.009822876 -125.09943 0 1430500 -125.09943 -125.09943 -0.00017105334 -0.00011361094 -0.0002146235 -0.00018492557 -125.09943 0 1430600 -125.09943 -125.09943 -4.9812223e-08 1.0169142e-08 9.6598239e-08 -2.5620405e-07 -125.09943 0 1430700 -125.09943 -125.09943 1.8860578e-08 1.8608888e-08 1.7853274e-08 2.011957e-08 -125.09943 0 1430739 -125.09943 -125.09943 -9.7525542e-10 -1.3763202e-09 -8.5944263e-10 -6.9000339e-10 -125.09943 0 Loop time of 1.09073 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.09936631 -125.099432196 -125.099432196 Force two-norm initial, final = 0.112891 6.26977e-12 Force max component initial, final = 0.109379 3.40725e-12 Final line search alpha, max atom move = 1 3.40725e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90075 | 0.90075 | 0.90075 | 0.0 | 82.58 Neigh | 0.038519 | 0.038519 | 0.038519 | 0.0 | 3.53 Comm | 0.040278 | 0.040278 | 0.040278 | 0.0 | 3.69 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.1101 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1430739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430739 -125.11487 -125.11487 -33.602674 11.965705 -4.8751573 -107.89857 -125.11487 0 1430800 -125.11524 -125.11524 -1.0301451 0.83988181 -3.6591271 -0.27119002 -125.11524 0 1430900 -125.11526 -125.11526 0.062321654 0.12093062 -0.22674738 0.29278173 -125.11526 0 1431000 -125.11526 -125.11526 -0.050340329 0.1284643 -0.16313952 -0.11634577 -125.11526 0 1431100 -125.11526 -125.11526 -0.13046701 -0.25737689 0.26060816 -0.3946323 -125.11526 0 1431200 -125.11526 -125.11526 0.002729183 -0.011977499 0.0045856097 0.015579438 -125.11526 0 1431300 -125.11526 -125.11526 -0.00073972184 -0.00054652402 -0.00099114976 -0.00068149175 -125.11526 0 1431400 -125.11526 -125.11526 0.0013684181 0.0022963841 0.0004906804 0.0013181898 -125.11526 0 1431500 -125.11526 -125.11526 1.4325554e-05 3.9977936e-05 -1.426098e-05 1.7259705e-05 -125.11526 0 1431600 -125.11526 -125.11526 -5.1380501e-09 -5.1227455e-09 -3.7529478e-09 -6.5384572e-09 -125.11526 0 1431634 -125.11526 -125.11526 3.6376541e-09 2.7528851e-09 5.6100879e-09 2.5499894e-09 -125.11526 0 Loop time of 1.26348 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.114865294 -125.115257343 -125.115257343 Force two-norm initial, final = 0.274593 1.95731e-11 Force max component initial, final = 0.267117 1.3887e-11 Final line search alpha, max atom move = 1 1.3887e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 80.91 Neigh | 0.066133 | 0.066133 | 0.066133 | 0.0 | 5.23 Comm | 0.047463 | 0.047463 | 0.047463 | 0.0 | 3.76 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.08 Other | | 0.1264 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1431634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431634 -125.13952 -125.13952 -53.024635 17.123868 -7.1572808 -169.04049 -125.13952 0 1431700 -125.14047 -125.14047 -0.97789344 -1.7652539 0.56921196 -1.7376384 -125.14047 0 1431800 -125.14051 -125.14051 0.05364345 0.61231526 -0.038309429 -0.41307548 -125.14051 0 1431900 -125.14051 -125.14051 0.1904137 -0.035473378 0.67651579 -0.069801303 -125.14051 0 1432000 -125.14051 -125.14051 0.0047002893 0.040443562 0.051993989 -0.078336683 -125.14051 0 1432100 -125.14051 -125.14051 0.072867662 0.17333839 0.072578767 -0.02731417 -125.14051 0 1432200 -125.14051 -125.14051 0.092099868 0.09337934 0.10858671 0.074333556 -125.14051 0 1432300 -125.14051 -125.14051 0.023938037 -0.01528668 0.032827949 0.054272842 -125.14051 0 1432400 -125.14051 -125.14051 0.045238438 0.085877044 0.11339071 -0.063552439 -125.14051 0 1432500 -125.14051 -125.14051 -9.1368024e-05 -0.0021802361 -0.0089719982 0.01087813 -125.14051 0 1432600 -125.14051 -125.14051 -0.0012566697 -0.0060769357 -0.0045110744 0.0068180011 -125.14051 0 1432700 -125.14051 -125.14051 -9.2598434e-05 0.00081308336 0.0010382623 -0.0021291409 -125.14051 0 1432800 -125.14051 -125.14051 3.1744014e-06 1.4587862e-05 -2.516095e-05 2.0096292e-05 -125.14051 0 1432900 -125.14051 -125.14051 -2.0030495e-09 -4.1200701e-09 6.1886252e-09 -8.0777036e-09 -125.14051 0 1433000 -125.14051 -125.14051 -3.091794e-09 -1.8366612e-09 -2.351049e-09 -5.0876717e-09 -125.14051 0 1433074 -125.14051 -125.14051 6.9882327e-11 9.049033e-10 -5.1690613e-10 -1.7835018e-10 -125.14051 0 Loop time of 2.0892 on 1 procs for 1440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.139524821 -125.140507077 -125.140507077 Force two-norm initial, final = 0.429739 2.86682e-12 Force max component initial, final = 0.418433 2.23948e-12 Final line search alpha, max atom move = 1 2.23948e-12 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6806 | 1.6806 | 1.6806 | 0.0 | 80.44 Neigh | 0.11367 | 0.11367 | 0.11367 | 0.0 | 5.44 Comm | 0.080162 | 0.080162 | 0.080162 | 0.0 | 3.84 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.02 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.07 Other | | 0.2129 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 1433074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433074 -125.17358 -125.17358 -72.954842 20.239355 -10.467843 -228.63604 -125.17358 0 1433100 -125.17521 -125.17521 12.620329 32.492128 -21.104762 26.473621 -125.17521 0 1433200 -125.1754 -125.1754 0.39716573 0.29912918 0.41675226 0.47561575 -125.1754 0 1433300 -125.17542 -125.17542 -0.3301298 -0.34049548 -1.2984742 0.64858028 -125.17542 0 1433400 -125.17542 -125.17542 -0.17263713 -0.085840347 -0.35474623 -0.077324813 -125.17542 0 1433500 -125.17542 -125.17542 -0.00013080792 -0.00066131095 0.00045775309 -0.00018886588 -125.17542 0 1433600 -125.17542 -125.17542 -0.00022213112 0.00034543082 -0.00062945425 -0.00038236994 -125.17542 0 1433700 -125.17542 -125.17542 -1.4946412e-05 0.00011425546 -0.00015273737 -6.357321e-06 -125.17542 0 1433800 -125.17542 -125.17542 1.676917e-07 6.5048145e-06 -5.1409262e-06 -8.6081318e-07 -125.17542 0 1433836 -125.17542 -125.17542 -1.7370935e-05 -4.7215719e-05 1.9248842e-05 -2.4145928e-05 -125.17542 0 Loop time of 1.10535 on 1 procs for 762 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 = -125.173581662 -125.175416727 -125.175416727 Force two-norm initial, final = 0.580666 1.39885e-07 Force max component initial, final = 0.565845 1.1682e-07 Final line search alpha, max atom move = 1 1.1682e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85362 | 0.85362 | 0.85362 | 0.0 | 77.23 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 9.21 Comm | 0.043629 | 0.043629 | 0.043629 | 0.0 | 3.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.07 Other | | 0.1054 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48575 ave 48575 max 48575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48575 Ave neighs/atom = 418.75 Neighbor list builds = 108 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 : 1433836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433836 -125.21728 -125.21728 -91.244544 24.92579 -12.892807 -285.76661 -125.21728 0 1433900 -125.22011 -125.22011 -10.012689 -0.85929707 -25.41813 -3.76064 -125.22011 0 1434000 -125.22021 -125.22021 2.5337853 5.9526354 3.3487202 -1.6999996 -125.22021 0 1434100 -125.22021 -125.22021 -0.95080768 -1.3334959 -0.76142579 -0.75750134 -125.22021 0 1434200 -125.22021 -125.22021 0.31916942 0.42465026 0.83137007 -0.29851206 -125.22021 0 1434300 -125.22021 -125.22021 -0.070435175 -0.064453105 -0.033492626 -0.1133598 -125.22021 0 1434400 -125.22021 -125.22021 0.031403711 -0.0018699265 0.0021579781 0.093923081 -125.22021 0 1434500 -125.22021 -125.22021 -0.0011276782 0.010124856 0.0057202224 -0.019228113 -125.22021 0 1434600 -125.22021 -125.22021 0.00064442588 0.00047172054 -0.00032524925 0.0017868063 -125.22021 0 1434700 -125.22021 -125.22021 2.8118779e-05 3.049261e-05 -0.00012740324 0.00018126697 -125.22021 0 1434800 -125.22021 -125.22021 5.365798e-07 3.6419082e-07 -4.7053221e-07 1.7160808e-06 -125.22021 0 1434900 -125.22021 -125.22021 9.3267745e-09 -9.2701382e-08 8.1494018e-08 3.9187687e-08 -125.22021 0 1435000 -125.22021 -125.22021 1.7070074e-09 6.1960865e-09 -3.7915958e-09 2.7165315e-09 -125.22021 0 1435061 -125.22021 -125.22021 -1.2887829e-10 -3.8426454e-10 -2.1101286e-09 2.1077582e-09 -125.22021 0 Loop time of 1.7555 on 1 procs for 1225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.217280006 -125.220209613 -125.220209613 Force two-norm initial, final = 0.72567 7.69237e-12 Force max component initial, final = 0.707052 5.21942e-12 Final line search alpha, max atom move = 1 5.21942e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 79.68 Neigh | 0.1146 | 0.1146 | 0.1146 | 0.0 | 6.53 Comm | 0.066198 | 0.066198 | 0.066198 | 0.0 | 3.77 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.07 Other | | 0.1744 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435061 -125.27077 -125.27077 -111.71057 25.13815 -18.268811 -342.00106 -125.27077 0 1435100 -125.27472 -125.27472 -29.945715 -32.913676 -50.828101 -6.0953689 -125.27472 0 1435200 -125.275 -125.275 -1.3973205 2.2485585 -3.8540517 -2.5864684 -125.275 0 1435300 -125.27503 -125.27503 0.11641614 0.041112532 0.21309041 0.095045482 -125.27503 0 1435400 -125.27503 -125.27503 -0.0010857574 0.023845978 0.053904443 -0.081007693 -125.27503 0 1435500 -125.27503 -125.27503 -0.055457119 0.053158715 -0.07152516 -0.14800491 -125.27503 0 1435600 -125.27503 -125.27503 -0.00090309633 -0.0010681553 -9.7428442e-05 -0.0015437052 -125.27503 0 1435700 -125.27503 -125.27503 -2.8178521e-05 -2.3318321e-05 -3.5536727e-05 -2.5680517e-05 -125.27503 0 1435800 -125.27503 -125.27503 1.8207054e-05 1.6743066e-05 1.9310533e-05 1.8567561e-05 -125.27503 0 1435900 -125.27503 -125.27503 7.3339826e-09 8.7263294e-09 1.2615468e-08 6.6015035e-10 -125.27503 0 1435983 -125.27503 -125.27503 -1.4843746e-09 -1.2442232e-09 -1.466169e-09 -1.7427316e-09 -125.27503 0 Loop time of 1.3813 on 1 procs for 922 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 = -125.270771927 -125.275026653 -125.275026653 Force two-norm initial, final = 0.8677 6.49053e-12 Force max component initial, final = 0.845915 4.31055e-12 Final line search alpha, max atom move = 1 4.31055e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 78.04 Neigh | 0.11334 | 0.11334 | 0.11334 | 0.0 | 8.21 Comm | 0.053318 | 0.053318 | 0.053318 | 0.0 | 3.86 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.07 Other | | 0.1355 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 120 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 : 1435983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435983 -125.33392 -125.33392 -128.34469 26.573983 -19.14442 -392.46363 -125.33392 0 1436000 -125.33859 -125.33859 20.884026 43.187909 -20.912868 40.377036 -125.33859 0 1436100 -125.33951 -125.33951 18.728706 20.246219 12.805198 23.134701 -125.33951 0 1436200 -125.33958 -125.33958 1.8552692 0.14639162 4.3615219 1.057894 -125.33958 0 1436300 -125.33959 -125.33959 -0.14814773 0.14974765 -0.51168364 -0.082507192 -125.33959 0 1436400 -125.3396 -125.3396 0.015641341 0.0035684404 0.017110636 0.026244945 -125.3396 0 1436500 -125.3396 -125.3396 -0.0078304348 -0.018120389 -0.018561904 0.013190989 -125.3396 0 1436600 -125.3396 -125.3396 0.0018770301 -0.0005897956 0.0065476419 -0.0003267561 -125.3396 0 1436700 -125.3396 -125.3396 6.4957231e-05 -0.010351673 0.0071842984 0.0033622459 -125.3396 0 1436800 -125.3396 -125.3396 1.4134096e-06 7.1028155e-06 -2.7240505e-05 2.4377918e-05 -125.3396 0 1436900 -125.3396 -125.3396 -8.33416e-10 -3.907339e-08 -3.5651188e-08 7.222433e-08 -125.3396 0 1437000 -125.3396 -125.3396 -9.7276097e-09 -1.2178512e-09 -1.7575173e-08 -1.0389804e-08 -125.3396 0 1437033 -125.3396 -125.3396 7.5972796e-10 -4.0572215e-10 4.4037972e-10 2.2445263e-09 -125.3396 0 Loop time of 1.65039 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.333915303 -125.339595237 -125.339595237 Force two-norm initial, final = 0.994927 6.78305e-12 Force max component initial, final = 0.97035 5.54961e-12 Final line search alpha, max atom move = 1 5.54961e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 75.05 Neigh | 0.18861 | 0.18861 | 0.18861 | 0.0 | 11.43 Comm | 0.064728 | 0.064728 | 0.064728 | 0.0 | 3.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.07 Other | | 0.1571 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 194 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437033 -125.40577 -125.40577 -140.59292 25.219338 -18.409081 -428.58903 -125.40577 0 1437100 -125.41246 -125.41246 -1.2288605 29.704135 -17.3962 -15.994517 -125.41246 0 1437200 -125.41273 -125.41273 -3.9453153 -9.7973919 -2.2619162 0.22336215 -125.41273 0 1437300 -125.41275 -125.41275 -0.0066603512 0.01945659 0.49159471 -0.53103236 -125.41275 0 1437400 -125.41275 -125.41275 -0.0082067769 0.0053751488 -0.013540925 -0.016454555 -125.41275 0 1437500 -125.41275 -125.41275 0.0053047765 0.022710961 -0.0038661758 -0.0029304554 -125.41275 0 1437600 -125.41275 -125.41275 0.0017104198 0.002681533 -0.0068359154 0.009285642 -125.41275 0 1437700 -125.41275 -125.41275 0.011567281 0.015650548 0.013233649 0.005817648 -125.41275 0 1437800 -125.41275 -125.41275 -9.778468e-05 -2.0279851e-05 9.5786657e-06 -0.00028265286 -125.41275 0 1437900 -125.41275 -125.41275 -2.6113827e-07 2.5916258e-06 -3.0497142e-06 -3.2532639e-07 -125.41275 0 1438000 -125.41275 -125.41275 1.43083e-06 1.3463688e-06 1.3848844e-06 1.561237e-06 -125.41275 0 1438100 -125.41275 -125.41275 -9.027705e-10 -1.0587093e-09 -1.2588898e-09 -3.9071238e-10 -125.41275 0 1438139 -125.41275 -125.41275 2.4511097e-10 -4.9801024e-10 -1.6212868e-10 1.3954718e-09 -125.41275 0 Loop time of 1.68921 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.405769675 -125.412747582 -125.412747582 Force two-norm initial, final = 1.08596 4.55297e-12 Force max component initial, final = 1.0592 3.44883e-12 Final line search alpha, max atom move = 1 3.44883e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.306 | 1.306 | 1.306 | 0.0 | 77.31 Neigh | 0.15098 | 0.15098 | 0.15098 | 0.0 | 8.94 Comm | 0.065152 | 0.065152 | 0.065152 | 0.0 | 3.86 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.07 Other | | 0.1656 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48649 ave 48649 max 48649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48649 Ave neighs/atom = 419.388 Neighbor list builds = 153 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 : 1438139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438139 -125.48395 -125.48395 -147.71003 20.650633 -17.29765 -446.48308 -125.48395 0 1438200 -125.49132 -125.49132 0.17288743 -5.020336 2.2490951 3.2899032 -125.49132 0 1438300 -125.49176 -125.49176 0.084902555 -2.3584422 1.906712 0.70643791 -125.49176 0 1438400 -125.49177 -125.49177 0.034214212 0.092660443 -0.11469222 0.12467441 -125.49177 0 1438500 -125.49177 -125.49177 -0.0019823035 -0.015276857 -0.036103509 0.045433455 -125.49177 0 1438600 -125.49177 -125.49177 -0.00036000358 -0.0082534123 -0.0047308404 0.011904242 -125.49177 0 1438700 -125.49177 -125.49177 0.0039556351 0.0021705448 -0.0009430122 0.010639373 -125.49177 0 1438800 -125.49177 -125.49177 0.0023219546 0.0011725135 0.0041386605 0.0016546897 -125.49177 0 1438900 -125.49177 -125.49177 6.6907513e-05 3.2773283e-05 2.9215167e-05 0.00013873409 -125.49177 0 1439000 -125.49177 -125.49177 6.1325852e-07 6.2898276e-07 5.5261777e-07 6.5817504e-07 -125.49177 0 1439100 -125.49177 -125.49177 -7.6908881e-10 -6.2395842e-10 -9.7504078e-10 -7.0826722e-10 -125.49177 0 1439151 -125.49177 -125.49177 1.5853129e-09 2.9437912e-09 1.9388517e-09 -1.2670433e-10 -125.49177 0 Loop time of 1.53229 on 1 procs for 1012 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.483952442 -125.491774038 -125.491774038 Force two-norm initial, final = 1.13088 8.85612e-12 Force max component initial, final = 1.10289 7.26725e-12 Final line search alpha, max atom move = 1 7.26725e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 77.23 Neigh | 0.13954 | 0.13954 | 0.13954 | 0.0 | 9.11 Comm | 0.059375 | 0.059375 | 0.059375 | 0.0 | 3.87 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.07 Other | | 0.1486 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439151 -125.56374 -125.56374 -149.19725 9.8953015 -14.777876 -442.70916 -125.56374 0 1439200 -125.57119 -125.57119 -7.0906988 -10.955047 -5.0931317 -5.2239176 -125.57119 0 1439300 -125.57149 -125.57149 -5.9875557 -4.153128 1.4708198 -15.280359 -125.57149 0 1439400 -125.5715 -125.5715 0.99698863 0.40357856 1.7926204 0.79476693 -125.5715 0 1439500 -125.5715 -125.5715 -0.45693104 -0.14506302 -0.15564712 -1.070083 -125.5715 0 1439600 -125.57151 -125.57151 0.23098211 0.51977891 0.020826033 0.15234139 -125.57151 0 1439700 -125.57151 -125.57151 0.1233345 -0.025516701 0.2206077 0.1749125 -125.57151 0 1439800 -125.57151 -125.57151 0.064805664 0.14497026 0.008199426 0.041247311 -125.57151 0 1439900 -125.57151 -125.57151 -0.0020231061 -0.0018132614 -0.00074995449 -0.0035061025 -125.57151 0 1440000 -125.57151 -125.57151 9.6217454e-05 -7.9464374e-05 0.00011955517 0.00024856157 -125.57151 0 1440100 -125.57151 -125.57151 -1.480753e-06 -1.1210635e-06 -1.8824415e-06 -1.4387541e-06 -125.57151 0 1440200 -125.57151 -125.57151 -1.5355923e-09 -1.1395447e-08 -4.5357519e-08 5.214619e-08 -125.57151 0 1440300 -125.57151 -125.57151 -8.3421916e-10 3.8832447e-10 -1.9031429e-09 -9.8783901e-10 -125.57151 0 1440364 -125.57151 -125.57151 -3.7393933e-10 -1.9731676e-09 4.57849e-10 3.9350056e-10 -125.57151 0 Loop time of 1.82597 on 1 procs for 1213 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.563735902 -125.571505409 -125.571505409 Force two-norm initial, final = 1.12019 5.54951e-12 Force max component initial, final = 1.09303 4.86871e-12 Final line search alpha, max atom move = 1 4.86871e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 77.79 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 8.51 Comm | 0.070039 | 0.070039 | 0.070039 | 0.0 | 3.84 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.07 Other | | 0.1785 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 146 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 : 1440364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440364 -125.63742 -125.63742 -132.82075 -1.3351238 -4.652815 -392.47432 -125.63742 0 1440400 -125.64312 -125.64312 10.600208 16.834469 14.207866 0.7582893 -125.64312 0 1440500 -125.64363 -125.64363 -3.3521732 1.0263878 -3.7058234 -7.3770839 -125.64363 0 1440600 -125.64364 -125.64364 0.23765241 1.070145 -0.6359627 0.27877492 -125.64364 0 1440700 -125.64365 -125.64365 0.054202287 0.58504653 -0.031589522 -0.39085015 -125.64365 0 1440800 -125.64365 -125.64365 -0.094744883 -0.27880346 0.029384143 -0.034815332 -125.64365 0 1440900 -125.64365 -125.64365 -0.011242231 -0.0061158018 -0.010732758 -0.016878134 -125.64365 0 1441000 -125.64365 -125.64365 -0.059278652 -0.011986717 -0.10180682 -0.064042413 -125.64365 0 1441100 -125.64365 -125.64365 0.016851943 0.0058814761 0.016216253 0.028458099 -125.64365 0 1441200 -125.64365 -125.64365 5.3634398e-05 -4.6662865e-06 0.00015803713 7.5323484e-06 -125.64365 0 1441202 -125.64365 -125.64365 0.00030026291 0.00079382885 -0.0003620949 0.00046905477 -125.64365 0 Loop time of 1.32498 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.637415289 -125.643645768 -125.643645768 Force two-norm initial, final = 0.992898 2.51602e-06 Force max component initial, final = 0.968538 1.95795e-06 Final line search alpha, max atom move = 1 1.95795e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 75.57 Neigh | 0.1419 | 0.1419 | 0.1419 | 0.0 | 10.71 Comm | 0.052732 | 0.052732 | 0.052732 | 0.0 | 3.98 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.07 Other | | 0.128 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441202 -125.69394 -125.69394 -99.776289 -14.894448 7.4282625 -291.86268 -125.69394 0 1441300 -125.6973 -125.6973 -7.6065563 1.7439831 -18.186301 -6.3773508 -125.6973 0 1441400 -125.69734 -125.69734 -0.20091145 -1.0953452 -0.17857504 0.67118585 -125.69734 0 1441500 -125.69735 -125.69735 0.36234495 -0.065385209 0.64127311 0.51114694 -125.69735 0 1441600 -125.69735 -125.69735 -0.019478095 -0.02003535 -0.013311012 -0.025087922 -125.69735 0 1441700 -125.69735 -125.69735 0.00018412013 -0.0022450518 -0.00025642275 0.003053835 -125.69735 0 1441800 -125.69735 -125.69735 3.1193227e-06 -4.544096e-05 3.5720249e-05 1.907868e-05 -125.69735 0 1441900 -125.69735 -125.69735 2.0328612e-08 4.8315693e-09 -6.3851029e-09 6.2539371e-08 -125.69735 0 1442000 -125.69735 -125.69735 -9.2731083e-10 6.1119137e-09 -3.3227272e-09 -5.571119e-09 -125.69735 0 1442062 -125.69735 -125.69735 1.5142598e-09 3.2645075e-10 -5.9804019e-10 4.814369e-09 -125.69735 0 Loop time of 1.35667 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 = -125.693943563 -125.697347544 -125.697347544 Force two-norm initial, final = 0.739656 1.25846e-11 Force max component initial, final = 0.719952 1.18767e-11 Final line search alpha, max atom move = 1 1.18767e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 75.00 Neigh | 0.15387 | 0.15387 | 0.15387 | 0.0 | 11.34 Comm | 0.054438 | 0.054438 | 0.054438 | 0.0 | 4.01 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.08 Other | | 0.1296 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442062 -125.72156 -125.72156 -49.341707 -32.568159 23.03086 -138.48782 -125.72156 0 1442100 -125.72225 -125.72225 1.861868 -4.5803499 -0.19760148 10.363555 -125.72225 0 1442200 -125.7223 -125.7223 2.1541572 1.7383909 2.9502288 1.7738519 -125.7223 0 1442300 -125.7223 -125.7223 -0.078588425 -0.071401446 -0.0041604776 -0.16020335 -125.7223 0 1442400 -125.7223 -125.7223 0.071971313 0.083267953 0.075978425 0.056667562 -125.7223 0 1442500 -125.7223 -125.7223 0.036855381 0.031742828 0.02872093 0.050102385 -125.7223 0 1442600 -125.7223 -125.7223 -0.0032987422 -0.00054504809 -0.0054671375 -0.0038840409 -125.7223 0 1442700 -125.7223 -125.7223 0.00016020669 -0.00024016765 0.00067081049 4.9977242e-05 -125.7223 0 1442800 -125.7223 -125.7223 -2.7916487e-05 -0.00012007019 3.9836964e-05 -3.5162363e-06 -125.7223 0 1442900 -125.7223 -125.7223 1.0008603e-08 1.4980651e-08 1.1320762e-08 3.7243976e-09 -125.7223 0 1442973 -125.7223 -125.7223 -8.3294973e-10 -8.6425481e-10 -4.721359e-10 -1.1624585e-09 -125.7223 0 Loop time of 1.3179 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 = -125.721558784 -125.722298131 -125.722298131 Force two-norm initial, final = 0.363934 4.49282e-12 Force max component initial, final = 0.341515 2.86674e-12 Final line search alpha, max atom move = 1 2.86674e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 80.11 Neigh | 0.079206 | 0.079206 | 0.079206 | 0.0 | 6.01 Comm | 0.049993 | 0.049993 | 0.049993 | 0.0 | 3.79 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.07 Other | | 0.1318 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 1442973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442973 -125.71436 -125.71436 13.386504 -48.467959 42.931049 45.696421 -125.71436 0 1443000 -125.71445 -125.71445 -2.6030124 -6.2618866 -1.371174 -0.17597674 -125.71445 0 1443100 -125.71446 -125.71446 0.068073999 0.029631479 0.27060423 -0.096013715 -125.71446 0 1443200 -125.71446 -125.71446 -0.0082864588 -0.11378611 0.074619116 0.014307616 -125.71446 0 1443300 -125.71446 -125.71446 -0.00068317427 -0.002460596 -0.005448645 0.0058597182 -125.71446 0 1443400 -125.71446 -125.71446 3.6206199e-07 2.3448295e-05 2.2741582e-05 -4.5103691e-05 -125.71446 0 1443434 -125.71446 -125.71446 4.0538568e-07 -3.7045387e-06 4.7190451e-06 2.0165065e-07 -125.71446 0 Loop time of 0.650404 on 1 procs for 461 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 = -125.714363623 -125.714455841 -125.714455841 Force two-norm initial, final = 0.19724 1.48363e-08 Force max component initial, final = 0.119507 1.16352e-08 Final line search alpha, max atom move = 1 1.16352e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52916 | 0.52916 | 0.52916 | 0.0 | 81.36 Neigh | 0.031266 | 0.031266 | 0.031266 | 0.0 | 4.81 Comm | 0.024142 | 0.024142 | 0.024142 | 0.0 | 3.71 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.06526 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 1443434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443434 -125.67669 -125.67669 73.28013 -57.302681 57.615098 219.52797 -125.67669 0 1443500 -125.67834 -125.67834 2.8353487 6.0261223 5.5675724 -3.0876486 -125.67834 0 1443600 -125.67839 -125.67839 -5.3160837 -8.6910142 -1.4331001 -5.8241369 -125.67839 0 1443700 -125.67839 -125.67839 0.18190928 0.11145982 0.19792597 0.23634207 -125.67839 0 1443800 -125.67839 -125.67839 -0.054478057 0.21628231 0.25754991 -0.63726639 -125.67839 0 1443900 -125.67839 -125.67839 -0.02177769 -0.018824036 -0.0094822549 -0.037026779 -125.67839 0 1444000 -125.67839 -125.67839 -0.0031960697 -0.02012975 0.021345226 -0.010803685 -125.67839 0 1444100 -125.67839 -125.67839 3.4603305e-05 -3.2291456e-05 3.2101431e-05 0.00010399994 -125.67839 0 1444200 -125.67839 -125.67839 4.2179128e-08 6.4487665e-08 6.488191e-08 -2.8321917e-09 -125.67839 0 1444296 -125.67839 -125.67839 4.4739793e-10 -2.7197041e-10 1.6800738e-09 -6.5909565e-11 -125.67839 0 Loop time of 1.30927 on 1 procs for 862 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 = -125.676688411 -125.678393953 -125.678393953 Force two-norm initial, final = 0.590466 4.43548e-12 Force max component initial, final = 0.541308 4.14307e-12 Final line search alpha, max atom move = 1 4.14307e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 77.55 Neigh | 0.11389 | 0.11389 | 0.11389 | 0.0 | 8.70 Comm | 0.050438 | 0.050438 | 0.050438 | 0.0 | 3.85 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.07 Other | | 0.1285 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 116 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 : 1444296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444296 -125.62032 -125.62032 116.51762 -60.050674 65.987343 343.61618 -125.62032 0 1444300 -125.62091 -125.62091 -190.82819 -306.45064 -328.36145 62.32752 -125.62091 0 1444400 -125.6242 -125.6242 -1.7158957 3.2072718 -4.7419814 -3.6129775 -125.6242 0 1444500 -125.62422 -125.62422 -0.43753955 0.16556104 -0.56067116 -0.91750853 -125.62422 0 1444600 -125.62422 -125.62422 0.035281961 0.044935091 0.0024503496 0.058460444 -125.62422 0 1444700 -125.62422 -125.62422 -0.013639459 -0.01783721 -0.02831313 0.0052319617 -125.62422 0 1444717 -125.62422 -125.62422 -0.00021457091 -0.00084675416 -0.00018430173 0.00038734317 -125.62422 0 Loop time of 0.664044 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.620321805 -125.624224159 -125.624224159 Force two-norm initial, final = 0.896231 5.45011e-06 Force max component initial, final = 0.847444 2.08929e-06 Final line search alpha, max atom move = 1 2.08929e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48026 | 0.48026 | 0.48026 | 0.0 | 72.32 Neigh | 0.097426 | 0.097426 | 0.097426 | 0.0 | 14.67 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 4.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.07 Other | | 0.05913 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 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 : 1444717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444717 -125.55749 -125.55749 133.65987 -60.688474 65.900199 395.7679 -125.55749 0 1444800 -125.56251 -125.56251 -0.83175615 -1.3214826 7.0473779 -8.2211638 -125.56251 0 1444900 -125.56259 -125.56259 0.025501198 -0.068799946 -0.0019628523 0.14726639 -125.56259 0 1445000 -125.56259 -125.56259 -0.014323856 -0.15604298 -0.34301862 0.45609004 -125.56259 0 1445100 -125.56259 -125.56259 0.065958472 0.092785524 0.072915748 0.032174143 -125.56259 0 1445184 -125.56259 -125.56259 -0.0066059 -0.010993643 -0.0061163878 -0.0027076697 -125.56259 0 Loop time of 0.733133 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.557492407 -125.562594778 -125.562594778 Force two-norm initial, final = 1.02519 3.47629e-05 Force max component initial, final = 0.97636 2.71349e-05 Final line search alpha, max atom move = 1 2.71349e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53466 | 0.53466 | 0.53466 | 0.0 | 72.93 Neigh | 0.10238 | 0.10238 | 0.10238 | 0.0 | 13.97 Comm | 0.029427 | 0.029427 | 0.029427 | 0.0 | 4.01 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.06 Other | | 0.0661 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445184 -125.49619 -125.49619 136.14891 -54.816182 60.88401 402.37889 -125.49619 0 1445200 -125.5004 -125.5004 -42.257822 -40.269343 -135.89142 49.387297 -125.5004 0 1445300 -125.50132 -125.50132 2.4430955 1.000954 7.0909664 -0.76263385 -125.50132 0 1445400 -125.50134 -125.50134 -0.17009205 -0.11901814 -0.2527157 -0.13854231 -125.50134 0 1445500 -125.50134 -125.50134 0.0010167848 0.029756284 0.010229368 -0.036935298 -125.50134 0 1445600 -125.50134 -125.50134 -0.040033293 0.0017165681 -0.038442886 -0.083373562 -125.50134 0 1445700 -125.50134 -125.50134 0.028198223 0.02851294 0.033507054 0.022574674 -125.50134 0 1445800 -125.50134 -125.50134 -0.015718753 -0.026578122 -0.0069186714 -0.013659465 -125.50134 0 1445900 -125.50134 -125.50134 -0.026452736 0.012927018 -0.066829286 -0.025455939 -125.50134 0 1446000 -125.50134 -125.50134 -7.1815065e-05 -0.00080234911 -0.00047645795 0.0010633619 -125.50134 0 1446100 -125.50134 -125.50134 7.8277887e-05 -0.00015583788 0.00024944007 0.00014123147 -125.50134 0 1446200 -125.50134 -125.50134 2.0892453e-06 1.6930127e-06 1.5320402e-06 3.0426831e-06 -125.50134 0 1446300 -125.50134 -125.50134 -1.4127391e-07 -1.5797559e-07 -1.5095903e-07 -1.1488711e-07 -125.50134 0 1446400 -125.50134 -125.50134 -4.622053e-09 -3.2783466e-09 -6.0436297e-09 -4.5441826e-09 -125.50134 0 1446416 -125.50134 -125.50134 -2.0675116e-09 1.9696874e-09 -3.606829e-09 -4.5653933e-09 -125.50134 0 Loop time of 1.77094 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 = -125.496187158 -125.501338814 -125.501338814 Force two-norm initial, final = 1.03729 1.6231e-11 Force max component initial, final = 0.99302 1.12663e-11 Final line search alpha, max atom move = 1 1.12663e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4213 | 1.4213 | 1.4213 | 0.0 | 80.26 Neigh | 0.10358 | 0.10358 | 0.10358 | 0.0 | 5.85 Comm | 0.066957 | 0.066957 | 0.066957 | 0.0 | 3.78 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.07 Other | | 0.1774 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446416 -125.44118 -125.44118 123.30078 -51.626885 52.27744 369.2518 -125.44118 0 1446500 -125.44545 -125.44545 -1.9962712 -2.2105154 -2.530225 -1.2480731 -125.44545 0 1446600 -125.4455 -125.4455 0.33680058 0.3559096 2.3034931 -1.6490009 -125.4455 0 1446700 -125.4455 -125.4455 0.079937519 0.22987816 -0.18587406 0.19580845 -125.4455 0 1446800 -125.4455 -125.4455 0.027820526 0.16105144 -0.173291 0.09570114 -125.4455 0 1446900 -125.4455 -125.4455 -0.025105167 0.015483316 -0.060125614 -0.030673204 -125.4455 0 1447000 -125.4455 -125.4455 -0.0036834861 0.0028523364 -0.016129544 0.0022267489 -125.4455 0 1447100 -125.4455 -125.4455 -0.00014905309 0.0023762359 -0.0030768667 0.00025347149 -125.4455 0 1447200 -125.4455 -125.4455 -7.5345737e-06 -1.5009786e-05 -7.9370454e-06 3.4311011e-07 -125.4455 0 1447300 -125.4455 -125.4455 -3.3876987e-08 -3.7317253e-08 -3.4403754e-08 -2.9909954e-08 -125.4455 0 1447362 -125.4455 -125.4455 -2.1758646e-09 5.4002153e-10 -2.6126055e-09 -4.45501e-09 -125.4455 0 Loop time of 1.43284 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 = -125.441181826 -125.445503988 -125.445503988 Force two-norm initial, final = 0.951158 1.37276e-11 Force max component initial, final = 0.911607 1.09981e-11 Final line search alpha, max atom move = 1 1.09981e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 78.29 Neigh | 0.11166 | 0.11166 | 0.11166 | 0.0 | 7.79 Comm | 0.055848 | 0.055848 | 0.055848 | 0.0 | 3.90 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.08 Other | | 0.1422 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 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 : 1447362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447362 -125.39452 -125.39452 107.21056 -40.697918 43.786024 318.54357 -125.39452 0 1447400 -125.39753 -125.39753 -8.4919105 -1.3798693 -11.009063 -13.086799 -125.39753 0 1447500 -125.39773 -125.39773 -0.037900298 0.15659732 0.13882218 -0.4091204 -125.39773 0 1447600 -125.39773 -125.39773 -0.051325599 0.0039157484 -0.17115789 0.013265345 -125.39773 0 1447700 -125.39773 -125.39773 0.097092716 0.05962082 0.076256097 0.15540123 -125.39773 0 1447800 -125.39773 -125.39773 -0.00060965592 -0.00037839213 -0.00021959097 -0.0012309846 -125.39773 0 1447900 -125.39773 -125.39773 -4.4355345e-05 0.00072259006 -0.00073258974 -0.00012306635 -125.39773 0 1447960 -125.39773 -125.39773 -8.2812011e-07 5.8955566e-06 7.1519738e-07 -9.0951143e-06 -125.39773 0 Loop time of 0.929886 on 1 procs for 598 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 = -125.394521053 -125.397733408 -125.397733408 Force two-norm initial, final = 0.818769 3.58681e-08 Force max component initial, final = 0.78669 2.24613e-08 Final line search alpha, max atom move = 1 2.24613e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7076 | 0.7076 | 0.7076 | 0.0 | 76.09 Neigh | 0.094406 | 0.094406 | 0.094406 | 0.0 | 10.15 Comm | 0.037058 | 0.037058 | 0.037058 | 0.0 | 3.99 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.09002 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447960 -125.3573 -125.3573 84.885919 -34.874894 33.736767 255.79588 -125.3573 0 1448000 -125.35927 -125.35927 -4.3813257 -11.267907 2.2269207 -4.1029907 -125.35927 0 1448100 -125.35939 -125.35939 -1.7264868 -3.2676404 -2.9991086 1.0872886 -125.35939 0 1448200 -125.35939 -125.35939 -0.21975654 0.18467925 -1.0810638 0.23711492 -125.35939 0 1448300 -125.35939 -125.35939 0.014388666 0.5461846 -0.071424101 -0.4315945 -125.35939 0 1448400 -125.35939 -125.35939 -0.040906021 -0.0020687726 -0.12229275 0.0016434604 -125.35939 0 1448500 -125.35939 -125.35939 -0.0041796403 -0.011436031 -0.00025788728 -0.00084500289 -125.35939 0 1448600 -125.35939 -125.35939 -0.00061586434 0.00020901254 -0.0017723914 -0.00028421419 -125.35939 0 1448700 -125.35939 -125.35939 3.1996413e-05 0.0017220275 -0.0014891117 -0.00013692659 -125.35939 0 1448800 -125.35939 -125.35939 1.0350323e-07 9.9148308e-07 -7.0235767e-07 2.138429e-08 -125.35939 0 1448890 -125.35939 -125.35939 -9.6066789e-09 -1.0546504e-08 -8.5062176e-09 -9.767315e-09 -125.35939 0 Loop time of 1.40144 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 = -125.357304718 -125.359392674 -125.359392674 Force two-norm initial, final = 0.657717 4.66106e-11 Force max component initial, final = 0.63192 2.60618e-11 Final line search alpha, max atom move = 1 2.60618e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 78.88 Neigh | 0.10018 | 0.10018 | 0.10018 | 0.0 | 7.15 Comm | 0.05355 | 0.05355 | 0.05355 | 0.0 | 3.82 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.08 Other | | 0.141 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 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 : 1448890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448890 -125.32983 -125.32983 63.772265 -24.688027 25.243409 190.76141 -125.32983 0 1448900 -125.33068 -125.33068 -57.034242 -39.948352 -147.70995 16.555575 -125.33068 0 1449000 -125.33099 -125.33099 -0.20666939 0.0024805969 -0.46670235 -0.15578643 -125.33099 0 1449100 -125.33099 -125.33099 -0.1786408 -0.18578197 -0.2687982 -0.081342216 -125.33099 0 1449200 -125.33099 -125.33099 0.051381955 0.1642579 0.089730938 -0.099842974 -125.33099 0 1449300 -125.33099 -125.33099 -0.0062607553 -0.026417367 -0.012557912 0.020193013 -125.33099 0 1449400 -125.33099 -125.33099 0.024989339 0.020141033 0.027304393 0.027522591 -125.33099 0 1449500 -125.33099 -125.33099 5.1535417e-05 6.6315558e-05 8.5318583e-05 2.9721104e-06 -125.33099 0 1449600 -125.33099 -125.33099 -1.8994162e-06 -1.9146972e-06 -1.8516202e-06 -1.9319313e-06 -125.33099 0 1449694 -125.33099 -125.33099 5.9140815e-09 -6.2869687e-11 1.118694e-08 6.6181746e-09 -125.33099 0 Loop time of 1.165 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.329830559 -125.330989764 -125.330989764 Force two-norm initial, final = 0.489914 3.46887e-11 Force max component initial, final = 0.471377 2.76481e-11 Final line search alpha, max atom move = 1 2.76481e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94488 | 0.94488 | 0.94488 | 0.0 | 81.11 Neigh | 0.05665 | 0.05665 | 0.05665 | 0.0 | 4.86 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 3.75 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.07 Other | | 0.1188 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 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 : 1449694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449694 -125.31231 -125.31231 38.591802 -19.216145 14.960363 120.03119 -125.31231 0 1449700 -125.31262 -125.31262 -33.163475 -49.466084 -27.970579 -22.053763 -125.31262 0 1449800 -125.31278 -125.31278 2.3646204 0.16506845 3.5676938 3.3610989 -125.31278 0 1449900 -125.31278 -125.31278 0.0096513512 -0.19834911 0.22011917 0.0071839947 -125.31278 0 1450000 -125.31278 -125.31278 0.032484347 0.056190622 0.014661864 0.026600556 -125.31278 0 1450100 -125.31278 -125.31278 -0.0017760919 0.0016221441 -0.0053706261 -0.0015797938 -125.31278 0 1450200 -125.31278 -125.31278 0.00012522779 -4.1305431e-05 0.00026169701 0.00015529181 -125.31278 0 1450300 -125.31278 -125.31278 6.9786154e-07 5.9131801e-07 1.5041544e-07 1.3518512e-06 -125.31278 0 1450400 -125.31278 -125.31278 -2.9429864e-07 -6.795916e-07 1.6818514e-07 -3.7148946e-07 -125.31278 0 1450500 -125.31278 -125.31278 1.0301071e-09 7.2812734e-09 -4.1522811e-09 -3.8670817e-11 -125.31278 0 1450549 -125.31278 -125.31278 5.8000906e-10 1.7901853e-09 3.0057222e-09 -3.0558802e-09 -125.31278 0 Loop time of 1.23247 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.312308651 -125.312781619 -125.312781619 Force two-norm initial, final = 0.309401 1.17439e-11 Force max component initial, final = 0.296658 7.55257e-12 Final line search alpha, max atom move = 1 7.55257e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 81.50 Neigh | 0.054019 | 0.054019 | 0.054019 | 0.0 | 4.38 Comm | 0.046003 | 0.046003 | 0.046003 | 0.0 | 3.73 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.08 Other | | 0.1268 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 1450549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450549 -125.30473 -125.30473 19.009241 -5.9266998 6.8460039 56.10842 -125.30473 0 1450600 -125.30482 -125.30482 -0.99065593 0.43796094 -3.3006551 -0.10927358 -125.30482 0 1450700 -125.30482 -125.30482 -0.021793121 -0.20626812 0.36462728 -0.22373852 -125.30482 0 1450800 -125.30482 -125.30482 0.4681055 0.59573043 0.5745937 0.23399239 -125.30482 0 1450900 -125.30482 -125.30482 -0.074629841 -0.04211894 -0.085008061 -0.096762521 -125.30482 0 1451000 -125.30482 -125.30482 0.0069879668 0.0031634941 0.0092819134 0.0085184928 -125.30482 0 1451100 -125.30482 -125.30482 5.179155e-05 7.5495769e-05 -1.9438515e-05 9.9317394e-05 -125.30482 0 1451200 -125.30482 -125.30482 4.8034632e-07 3.9052259e-06 -8.7046842e-07 -1.5937185e-06 -125.30482 0 1451297 -125.30482 -125.30482 2.2070048e-09 8.0382496e-09 6.2415126e-09 -7.6587478e-09 -125.30482 0 Loop time of 1.04098 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.30472621 -125.304822233 -125.304822233 Force two-norm initial, final = 0.143275 7.13755e-11 Force max component initial, final = 0.138689 1.98703e-11 Final line search alpha, max atom move = 1 1.98703e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86756 | 0.86756 | 0.86756 | 0.0 | 83.34 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 2.48 Comm | 0.038151 | 0.038151 | 0.038151 | 0.0 | 3.66 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.1085 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 1451297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451297 -125.30705 -125.30705 -6.2540868 1.4110936 -2.4301195 -17.743234 -125.30705 0 1451300 -125.30705 -125.30705 1.7340335 -2.7712186 0.58978435 7.3835347 -125.30705 0 1451400 -125.30706 -125.30706 -0.19138697 0.1098234 -0.45759587 -0.22638843 -125.30706 0 1451500 -125.30706 -125.30706 -0.00070799312 -0.012773983 0.038762426 -0.028112423 -125.30706 0 1451600 -125.30706 -125.30706 1.6176155e-05 -5.1461062e-05 1.2840735e-05 8.7148791e-05 -125.30706 0 1451700 -125.30706 -125.30706 3.5714731e-08 1.5267477e-06 -3.7268015e-06 2.307198e-06 -125.30706 0 1451800 -125.30706 -125.30706 -2.2886102e-09 4.850795e-09 -6.9709714e-09 -4.7456541e-09 -125.30706 0 1451824 -125.30706 -125.30706 -6.6583604e-10 2.1061322e-09 -1.6312807e-09 -2.4723597e-09 -125.30706 0 Loop time of 0.763574 on 1 procs for 527 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 = -125.307048678 -125.307056307 -125.307056307 Force two-norm initial, final = 0.0450367 1.30391e-11 Force max component initial, final = 0.0438604 6.11155e-12 Final line search alpha, max atom move = 1 6.11155e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63741 | 0.63741 | 0.63741 | 0.0 | 83.48 Neigh | 0.014839 | 0.014839 | 0.014839 | 0.0 | 1.94 Comm | 0.028246 | 0.028246 | 0.028246 | 0.0 | 3.70 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.08239 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 Neighbor list builds = 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 : 1451824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451824 -125.3193 -125.3193 -26.011534 12.423397 -10.090082 -80.367916 -125.3193 0 1451900 -125.31951 -125.31951 1.4315926 8.3992073 3.2415143 -7.3459439 -125.31951 0 1452000 -125.31951 -125.31951 -0.16064823 -0.058998807 -0.14639145 -0.27655445 -125.31951 0 1452100 -125.31951 -125.31951 -0.24608888 -0.63644356 0.21556012 -0.31738321 -125.31951 0 1452200 -125.31951 -125.31951 -0.10802416 0.30711221 -0.40491301 -0.22627167 -125.31951 0 1452300 -125.31951 -125.31951 0.011813619 0.0014068475 0.027687695 0.006346315 -125.31951 0 1452400 -125.31951 -125.31951 2.7112494e-05 4.1874207e-05 2.18919e-05 1.7571376e-05 -125.31951 0 1452500 -125.31951 -125.31951 1.4104174e-07 1.6977896e-08 2.2415106e-07 1.8199625e-07 -125.31951 0 1452600 -125.31951 -125.31951 4.9315203e-09 -2.9997097e-08 2.8267738e-08 1.652392e-08 -125.31951 0 1452628 -125.31951 -125.31951 6.3522757e-10 1.3135982e-09 -5.2734267e-10 1.1194272e-09 -125.31951 0 Loop time of 1.09862 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.319298545 -125.319512538 -125.319512538 Force two-norm initial, final = 0.206769 1.09899e-11 Force max component initial, final = 0.198662 3.24677e-12 Final line search alpha, max atom move = 1 3.24677e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90873 | 0.90873 | 0.90873 | 0.0 | 82.72 Neigh | 0.03701 | 0.03701 | 0.03701 | 0.0 | 3.37 Comm | 0.040726 | 0.040726 | 0.040726 | 0.0 | 3.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.07 Other | | 0.1112 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 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 : 1452628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452628 -125.34145 -125.34145 -46.271182 20.095928 -17.752282 -141.15719 -125.34145 0 1452700 -125.34212 -125.34212 -1.8442132 -4.3929548 -0.71393544 -0.42574929 -125.34212 0 1452800 -125.34215 -125.34215 -0.41464479 -0.43320079 -0.46993781 -0.34079577 -125.34215 0 1452900 -125.34215 -125.34215 -0.027744271 -0.0089221788 0.069429572 -0.14374021 -125.34215 0 1453000 -125.34215 -125.34215 -0.018177241 -0.045772329 -0.05574151 0.046982116 -125.34215 0 1453100 -125.34215 -125.34215 -0.0013297056 0.0038683 0.013610804 -0.021468221 -125.34215 0 1453200 -125.34215 -125.34215 -0.0021826973 -0.006395359 -0.0047481859 0.0045954531 -125.34215 0 1453300 -125.34215 -125.34215 0.0019622862 0.0021462058 0.0015901389 0.0021505138 -125.34215 0 1453400 -125.34215 -125.34215 0.0010158653 0.0010765695 0.0010027874 0.00096823906 -125.34215 0 1453500 -125.34215 -125.34215 2.2070727e-06 4.3332494e-06 2.7647709e-07 2.0114915e-06 -125.34215 0 1453600 -125.34215 -125.34215 -3.5832549e-10 2.309083e-10 -2.4717406e-09 1.1658559e-09 -125.34215 0 1453700 -125.34215 -125.34215 -8.6629732e-11 -3.2604615e-10 -3.3873491e-10 4.0489186e-10 -125.34215 0 1453712 -125.34215 -125.34215 -2.371846e-10 -4.2360515e-10 3.3135189e-10 -6.1930053e-10 -125.34215 0 Loop time of 1.55194 on 1 procs for 1084 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.341453717 -125.34214948 -125.34214948 Force two-norm initial, final = 0.362911 2.7641e-12 Force max component initial, final = 0.348898 1.53073e-12 Final line search alpha, max atom move = 1 1.53073e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 80.11 Neigh | 0.093912 | 0.093912 | 0.093912 | 0.0 | 6.05 Comm | 0.058854 | 0.058854 | 0.058854 | 0.0 | 3.79 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.08 Other | | 0.1545 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 96 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 : 1453712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453712 -125.37342 -125.37342 -67.202447 25.393091 -26.131367 -200.86906 -125.37342 0 1453800 -125.37482 -125.37482 -2.8219077 -1.2332865 -4.6720835 -2.560353 -125.37482 0 1453900 -125.37486 -125.37486 -1.1459966 -1.4019679 -1.2337046 -0.80231743 -125.37486 0 1454000 -125.37486 -125.37486 -0.33092036 -0.58138846 -0.16924153 -0.24213111 -125.37486 0 1454100 -125.37486 -125.37486 -0.48501542 -1.1180097 -0.39186645 0.054829857 -125.37486 0 1454200 -125.37486 -125.37486 -0.21412855 -0.046036497 -0.20617254 -0.39017662 -125.37486 0 1454300 -125.37486 -125.37486 -0.02951422 -0.039828618 -0.0041910105 -0.044523031 -125.37486 0 1454400 -125.37486 -125.37486 -0.059243626 -0.11373536 -0.055179141 -0.0088163751 -125.37486 0 1454500 -125.37486 -125.37486 0.0022498846 0.015135413 0.024164865 -0.032550625 -125.37486 0 1454600 -125.37486 -125.37486 1.4922985e-05 1.4938789e-06 1.8759774e-05 2.4515303e-05 -125.37486 0 1454700 -125.37486 -125.37486 3.0695744e-06 5.5810071e-06 -6.1915676e-07 4.2468727e-06 -125.37486 0 1454800 -125.37486 -125.37486 -2.3312938e-09 7.8714526e-09 -1.849289e-08 3.6275554e-09 -125.37486 0 1454826 -125.37486 -125.37486 7.4263719e-10 -6.5589711e-09 4.3250641e-09 4.4618185e-09 -125.37486 0 Loop time of 1.65709 on 1 procs for 1114 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 = -125.373421786 -125.374857515 -125.374857515 Force two-norm initial, final = 0.515652 2.42878e-11 Force max component initial, final = 0.496412 1.62053e-11 Final line search alpha, max atom move = 1 1.62053e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3242 | 1.3242 | 1.3242 | 0.0 | 79.91 Neigh | 0.097082 | 0.097082 | 0.097082 | 0.0 | 5.86 Comm | 0.064111 | 0.064111 | 0.064111 | 0.0 | 3.87 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.07 Other | | 0.1702 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 99 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 : 1454826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454826 -125.41502 -125.41502 -83.881051 33.426426 -32.101389 -252.96819 -125.41502 0 1454900 -125.4173 -125.4173 2.4517376 11.347541 0.31132931 -4.3036572 -125.4173 0 1455000 -125.41737 -125.41737 -0.027943484 -0.099794851 -0.029226816 0.045191214 -125.41737 0 1455100 -125.41738 -125.41738 0.40021694 0.18653863 0.98191441 0.032197791 -125.41738 0 1455200 -125.41738 -125.41738 0.010642783 -0.14533712 -0.096473905 0.27373937 -125.41738 0 1455300 -125.41738 -125.41738 0.010329903 -0.029572552 -0.031679739 0.092241999 -125.41738 0 1455400 -125.41738 -125.41738 -0.0099892245 -0.231217 -0.0058102583 0.20705959 -125.41738 0 1455500 -125.41738 -125.41738 -0.041701216 -0.08090998 -0.12863353 0.084439858 -125.41738 0 1455600 -125.41738 -125.41738 0.0037868407 0.0087285163 -0.0007417948 0.0033738006 -125.41738 0 1455700 -125.41738 -125.41738 2.7569284e-05 5.6820454e-05 -8.846488e-05 0.00011435228 -125.41738 0 1455800 -125.41738 -125.41738 2.5249304e-07 -2.0054452e-06 -1.550966e-06 4.3138903e-06 -125.41738 0 1455900 -125.41738 -125.41738 1.6176042e-09 2.2250035e-09 1.1838265e-09 1.4439827e-09 -125.41738 0 1455937 -125.41738 -125.41738 1.1600799e-10 1.7719143e-10 -5.3498155e-11 2.243307e-10 -125.41738 0 Loop time of 1.64949 on 1 procs for 1111 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 = -125.415022505 -125.41737621 -125.41737621 Force two-norm initial, final = 0.649851 1.74548e-12 Force max component initial, final = 0.625029 5.54283e-13 Final line search alpha, max atom move = 1 5.54283e-13 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2814 | 1.2814 | 1.2814 | 0.0 | 77.68 Neigh | 0.14164 | 0.14164 | 0.14164 | 0.0 | 8.59 Comm | 0.063933 | 0.063933 | 0.063933 | 0.0 | 3.88 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.07 Other | | 0.1611 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455937 -125.4655 -125.4655 -99.400008 41.522657 -39.102496 -300.62019 -125.4655 0 1456000 -125.46873 -125.46873 -3.4331544 -3.3164572 -0.69994332 -6.2830628 -125.46873 0 1456100 -125.46887 -125.46887 0.31705278 0.14282038 0.48380463 0.32453332 -125.46887 0 1456200 -125.46887 -125.46887 0.44155377 0.66695228 -0.17371077 0.83141981 -125.46887 0 1456300 -125.46887 -125.46887 0.037108901 0.067263492 0.18859542 -0.14453221 -125.46887 0 1456400 -125.46887 -125.46887 0.0098877896 0.039298984 -0.010266994 0.00063137879 -125.46887 0 1456500 -125.46887 -125.46887 1.8006665e-05 8.3725185e-05 1.4515865e-06 -3.1156777e-05 -125.46887 0 1456543 -125.46887 -125.46887 1.29322e-06 7.2759711e-06 1.3316744e-06 -4.7279855e-06 -125.46887 0 Loop time of 0.919479 on 1 procs for 606 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 = -125.465498582 -125.468873326 -125.468873326 Force two-norm initial, final = 0.773017 3.02885e-08 Force max component initial, final = 0.742564 1.79654e-08 Final line search alpha, max atom move = 1 1.79654e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68319 | 0.68319 | 0.68319 | 0.0 | 74.30 Neigh | 0.11428 | 0.11428 | 0.11428 | 0.0 | 12.43 Comm | 0.03664 | 0.03664 | 0.03664 | 0.0 | 3.98 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.08456 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 119 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 : 1456543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456543 -125.52322 -125.52322 -112.12302 46.373343 -47.557572 -335.18482 -125.52322 0 1456600 -125.52735 -125.52735 3.9920499 14.249037 -1.5208546 -0.75203241 -125.52735 0 1456700 -125.52751 -125.52751 0.27434446 -0.72470973 3.0926832 -1.5449401 -125.52751 0 1456800 -125.52752 -125.52752 0.29019348 0.31756287 0.28058363 0.27243395 -125.52752 0 1456900 -125.52752 -125.52752 -2.5921027 -1.5086297 -4.1560976 -2.1115809 -125.52752 0 1457000 -125.52752 -125.52752 -0.21615219 -0.12055597 -0.38048728 -0.14741331 -125.52752 0 1457100 -125.52752 -125.52752 -0.011074138 -0.0050220029 -0.020163918 -0.0080364928 -125.52752 0 1457200 -125.52752 -125.52752 -0.013046729 -0.015628115 -0.017305171 -0.006206901 -125.52752 0 1457300 -125.52752 -125.52752 0.0076907582 0.011779833 0.011810189 -0.00051774781 -125.52752 0 1457400 -125.52752 -125.52752 0.0013727819 0.0015848734 0.0062627575 -0.0037292853 -125.52752 0 1457500 -125.52752 -125.52752 0.0009261082 0.0044154347 -0.0020410694 0.0004039593 -125.52752 0 1457600 -125.52752 -125.52752 -1.1430397e-05 -1.2280501e-05 -1.1571523e-05 -1.0439166e-05 -125.52752 0 1457700 -125.52752 -125.52752 -8.1734714e-11 -2.1937561e-09 2.5204707e-09 -5.719187e-10 -125.52752 0 1457788 -125.52752 -125.52752 -6.0007316e-10 -7.8943394e-10 -5.9586989e-10 -4.1491566e-10 -125.52752 0 Loop time of 1.83781 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.523224285 -125.527521487 -125.527521487 Force two-norm initial, final = 0.863219 4.23972e-12 Force max component initial, final = 0.827676 1.94846e-12 Final line search alpha, max atom move = 1 1.94846e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 78.44 Neigh | 0.14216 | 0.14216 | 0.14216 | 0.0 | 7.74 Comm | 0.070816 | 0.070816 | 0.070816 | 0.0 | 3.85 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.02 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.07 Other | | 0.1815 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48706 ave 48706 max 48706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48706 Ave neighs/atom = 419.879 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457788 -125.58508 -125.58508 -118.99115 48.543407 -54.545184 -350.97167 -125.58508 0 1457800 -125.58893 -125.58893 -26.263264 -34.923672 -36.784221 -7.0818981 -125.58893 0 1457900 -125.5898 -125.5898 -3.7094393 -7.7705755 1.2561911 -4.6139334 -125.5898 0 1458000 -125.58982 -125.58982 0.11662196 0.13197649 0.15509108 0.062798298 -125.58982 0 1458100 -125.58982 -125.58982 0.30789773 0.17403938 0.39795322 0.3517006 -125.58982 0 1458200 -125.58982 -125.58982 0.00098729551 -0.0098884205 0.014333533 -0.0014832258 -125.58982 0 1458300 -125.58982 -125.58982 -1.1433486e-05 -1.0920222e-05 -1.2092962e-05 -1.1287274e-05 -125.58982 0 1458400 -125.58982 -125.58982 2.1864123e-07 -1.3876676e-07 6.1157435e-07 1.831161e-07 -125.58982 0 1458497 -125.58982 -125.58982 1.2221706e-09 9.1857723e-10 1.1214115e-09 1.6265231e-09 -125.58982 0 Loop time of 1.07688 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.585076026 -125.589824092 -125.589824092 Force two-norm initial, final = 0.905437 8.9337e-12 Force max component initial, final = 0.866345 4.01516e-12 Final line search alpha, max atom move = 1 4.01516e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83246 | 0.83246 | 0.83246 | 0.0 | 77.30 Neigh | 0.096272 | 0.096272 | 0.096272 | 0.0 | 8.94 Comm | 0.041598 | 0.041598 | 0.041598 | 0.0 | 3.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.1056 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 99 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 : 1458497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458497 -125.6452 -125.6452 -111.94899 52.061021 -56.978876 -330.92911 -125.6452 0 1458500 -125.64554 -125.64554 42.402675 -128.97497 50.116789 206.06621 -125.64554 0 1458600 -125.64948 -125.64948 -9.4099645 -22.39003 -1.4124598 -4.4274038 -125.64948 0 1458700 -125.6495 -125.6495 -1.1328954 -1.5202527 -1.3617801 -0.51665332 -125.6495 0 1458800 -125.6495 -125.6495 -0.24971901 0.48870454 -0.36408636 -0.87377522 -125.6495 0 1458900 -125.64951 -125.64951 0.070659582 -0.035534377 0.21825825 0.029254872 -125.64951 0 1459000 -125.64951 -125.64951 0.054199252 0.087071501 0.017644648 0.057881606 -125.64951 0 1459100 -125.64951 -125.64951 0.0059683049 0.0044337651 0.0085269466 0.0049442028 -125.64951 0 1459200 -125.64951 -125.64951 0.0029280067 -0.0031583484 0.0088725063 0.0030698622 -125.64951 0 1459300 -125.64951 -125.64951 -6.8696842e-06 -1.7135464e-05 -1.4734908e-06 -2.0000978e-06 -125.64951 0 1459400 -125.64951 -125.64951 -3.8215292e-06 -3.7084986e-06 -4.4217833e-06 -3.3343058e-06 -125.64951 0 1459500 -125.64951 -125.64951 1.448248e-09 1.0389339e-08 -6.3103241e-09 2.6572864e-10 -125.64951 0 1459568 -125.64951 -125.64951 3.5616479e-10 1.3053306e-09 1.1667584e-11 -2.4850384e-10 -125.64951 0 Loop time of 1.48206 on 1 procs for 1071 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 = -125.645198284 -125.649505693 -125.649505693 Force two-norm initial, final = 0.858341 3.80068e-12 Force max component initial, final = 0.81657 3.21932e-12 Final line search alpha, max atom move = 1 3.21932e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 79.97 Neigh | 0.091205 | 0.091205 | 0.091205 | 0.0 | 6.15 Comm | 0.056415 | 0.056415 | 0.056415 | 0.0 | 3.81 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.07 Other | | 0.148 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459568 -125.6946 -125.6946 -92.057041 50.435849 -56.348079 -270.25889 -125.6946 0 1459600 -125.69717 -125.69717 -9.7439617 6.0306819 -13.302862 -21.959705 -125.69717 0 1459700 -125.69741 -125.69741 -7.2039397 0.54916066 -3.796457 -18.364523 -125.69741 0 1459800 -125.69742 -125.69742 0.53756369 0.50287846 0.75111685 0.35869576 -125.69742 0 1459900 -125.69742 -125.69742 -0.45565431 0.10571818 -0.72099489 -0.75168623 -125.69742 0 1460000 -125.69742 -125.69742 0.020519503 0.019880991 0.022511518 0.019166001 -125.69742 0 1460100 -125.69742 -125.69742 0.00090300884 0.0016432316 0.00080783096 0.00025796395 -125.69742 0 1460200 -125.69742 -125.69742 2.7609313e-05 3.3209262e-05 -1.9220797e-05 6.8839472e-05 -125.69742 0 1460300 -125.69742 -125.69742 8.734601e-08 5.2240623e-07 -3.0232436e-07 4.1956161e-08 -125.69742 0 1460400 -125.69742 -125.69742 -4.6021869e-08 -2.4493284e-08 -6.9941442e-08 -4.363088e-08 -125.69742 0 1460413 -125.69742 -125.69742 2.7535383e-08 1.8370391e-08 2.8607847e-08 3.562791e-08 -125.69742 0 Loop time of 1.31725 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.694601142 -125.697421026 -125.697421026 Force two-norm initial, final = 0.708165 1.21593e-10 Force max component initial, final = 0.666641 8.78884e-11 Final line search alpha, max atom move = 1 8.78884e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99996 | 0.99996 | 0.99996 | 0.0 | 75.91 Neigh | 0.13582 | 0.13582 | 0.13582 | 0.0 | 10.31 Comm | 0.052035 | 0.052035 | 0.052035 | 0.0 | 3.95 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.1283 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460413 -125.72181 -125.72181 -48.643617 48.428136 -50.188304 -144.17068 -125.72181 0 1460500 -125.72261 -125.72261 -1.5806243 -2.923349 -3.675635 1.8571111 -125.72261 0 1460600 -125.72262 -125.72262 0.037734752 -0.1140148 -0.037390119 0.26460917 -125.72262 0 1460700 -125.72262 -125.72262 0.054838819 0.16914462 -0.0057085831 0.0010804173 -125.72262 0 1460800 -125.72262 -125.72262 -0.0024074028 -0.0018467572 -0.0020906259 -0.0032848252 -125.72262 0 1460882 -125.72262 -125.72262 -0.00010692178 -0.00014671294 -0.0002678399 9.3787505e-05 -125.72262 0 Loop time of 0.693132 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.721806239 -125.722620844 -125.722620844 Force two-norm initial, final = 0.403218 8.16739e-07 Force max component initial, final = 0.355528 6.60473e-07 Final line search alpha, max atom move = 1 6.60473e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 77.43 Neigh | 0.061496 | 0.061496 | 0.061496 | 0.0 | 8.87 Comm | 0.026816 | 0.026816 | 0.026816 | 0.0 | 3.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.07 Other | | 0.06751 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 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 : 1460882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460882 -125.7166 -125.7166 11.998937 42.478312 -38.222713 31.741214 -125.7166 0 1460900 -125.71664 -125.71664 -0.51200265 -1.0101408 -1.2153675 0.68950043 -125.71664 0 1461000 -125.71664 -125.71664 0.2201094 0.27762996 0.13720013 0.24549812 -125.71664 0 1461100 -125.71664 -125.71664 -0.21551439 -0.32569724 -0.087595059 -0.23325087 -125.71664 0 1461200 -125.71664 -125.71664 0.019601342 -0.11792965 0.12102272 0.055710953 -125.71664 0 1461300 -125.71664 -125.71664 0.014033499 -0.018909932 0.050757542 0.010252887 -125.71664 0 1461322 -125.71664 -125.71664 0.0033962449 0.0023415887 0.0050033647 0.0028437812 -125.71664 0 Loop time of 0.620458 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.716601367 -125.71664472 -125.71664472 Force two-norm initial, final = 0.162166 3.91388e-05 Force max component initial, final = 0.104738 1.2338e-05 Final line search alpha, max atom move = 1 1.2338e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51052 | 0.51052 | 0.51052 | 0.0 | 82.28 Neigh | 0.020491 | 0.020491 | 0.020491 | 0.0 | 3.30 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 3.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.08 Other | | 0.06518 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 1461322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461322 -125.67668 -125.67668 79.688044 29.020496 -17.50058 227.54421 -125.67668 0 1461400 -125.67846 -125.67846 -3.8200152 0.91388329 -4.7165592 -7.6573697 -125.67846 0 1461500 -125.6785 -125.6785 -0.10942326 0.12109146 0.26337774 -0.71273898 -125.6785 0 1461600 -125.6785 -125.6785 0.067121092 0.14452876 0.054961553 0.0018729604 -125.6785 0 1461700 -125.6785 -125.6785 0.17018931 0.30373927 0.13698368 0.06984499 -125.6785 0 1461800 -125.6785 -125.6785 0.043253178 0.08512729 0.07339707 -0.028764826 -125.6785 0 1461900 -125.6785 -125.6785 0.00054557952 0.0010865688 -0.00059248389 0.0011426536 -125.6785 0 1461986 -125.6785 -125.6785 0.00045027463 -0.00013877572 0.00068427996 0.00080531964 -125.6785 0 Loop time of 1.01577 on 1 procs for 664 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 = -125.676681007 -125.678500457 -125.678500457 Force two-norm initial, final = 0.581769 4.37152e-06 Force max component initial, final = 0.561071 1.98563e-06 Final line search alpha, max atom move = 1 1.98563e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7894 | 0.7894 | 0.7894 | 0.0 | 77.71 Neigh | 0.083338 | 0.083338 | 0.083338 | 0.0 | 8.20 Comm | 0.040103 | 0.040103 | 0.040103 | 0.0 | 3.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.07 Other | | 0.102 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48856 ave 48856 max 48856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48856 Ave neighs/atom = 421.172 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 : 1461986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461986 -125.61023 -125.61023 137.83744 15.065843 1.3265699 397.11989 -125.61023 0 1462000 -125.61442 -125.61442 10.960168 19.168775 21.359731 -7.6480029 -125.61442 0 1462100 -125.61541 -125.61541 -5.4277994 -1.4294054 -10.164289 -4.6897043 -125.61541 0 1462200 -125.61544 -125.61544 0.035080705 -0.32198906 0.078171363 0.34905981 -125.61544 0 1462300 -125.61544 -125.61544 0.016259889 0.10313099 0.066762534 -0.12111385 -125.61544 0 1462400 -125.61544 -125.61544 0.0058037531 0.049317106 0.00075590923 -0.032661756 -125.61544 0 1462500 -125.61544 -125.61544 -1.535336e-05 -0.00019146555 -6.8724832e-06 0.00015227796 -125.61544 0 1462600 -125.61544 -125.61544 3.2199122e-05 1.602505e-05 8.7944273e-05 -7.3719564e-06 -125.61544 0 1462700 -125.61544 -125.61544 8.0563205e-07 1.9765298e-07 -1.3647779e-05 1.5867022e-05 -125.61544 0 1462800 -125.61544 -125.61544 -1.4822882e-08 -1.0834247e-08 -2.1798988e-08 -1.1835411e-08 -125.61544 0 1462801 -125.61544 -125.61544 3.7939772e-09 6.435275e-08 -2.4171893e-08 -2.8798926e-08 -125.61544 0 Loop time of 1.1689 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.610225775 -125.61544417 -125.61544417 Force two-norm initial, final = 1.00522 1.84046e-10 Force max component initial, final = 0.979409 1.58784e-10 Final line search alpha, max atom move = 1 1.58784e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91231 | 0.91231 | 0.91231 | 0.0 | 78.05 Neigh | 0.097531 | 0.097531 | 0.097531 | 0.0 | 8.34 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 3.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.07 Other | | 0.1128 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462801 -125.53074 -125.53074 168.5295 -8.097128 13.056098 500.62953 -125.53074 0 1462900 -125.5386 -125.5386 -1.5544848 -2.6765645 -2.8214617 0.8345719 -125.5386 0 1463000 -125.53872 -125.53872 0.46686942 0.38390338 1.006639 0.010065908 -125.53872 0 1463100 -125.53872 -125.53872 -0.23207779 -1.0896903 0.79769958 -0.40424264 -125.53872 0 1463200 -125.53872 -125.53872 0.04912413 0.21750565 0.70134599 -0.77147925 -125.53872 0 1463300 -125.53872 -125.53872 0.019516986 0.033698545 0.022881347 0.001971066 -125.53872 0 1463400 -125.53872 -125.53872 0.063518965 0.062442155 0.084024454 0.044090286 -125.53872 0 1463500 -125.53872 -125.53872 0.014578959 -0.036532623 0.0018324561 0.078437045 -125.53872 0 1463600 -125.53872 -125.53872 0.014206555 0.024886716 0.0097496753 0.007983272 -125.53872 0 1463700 -125.53872 -125.53872 -4.2569536e-05 -7.0428148e-05 2.9809977e-05 -8.7090435e-05 -125.53872 0 1463798 -125.53872 -125.53872 8.4210637e-06 2.0766585e-06 1.1509877e-05 1.1676655e-05 -125.53872 0 Loop time of 1.49771 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.530736854 -125.538718211 -125.538718211 Force two-norm initial, final = 1.26702 4.1169e-08 Force max component initial, final = 1.23514 2.88059e-08 Final line search alpha, max atom move = 1 2.88059e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 76.86 Neigh | 0.13983 | 0.13983 | 0.13983 | 0.0 | 9.34 Comm | 0.058433 | 0.058433 | 0.058433 | 0.0 | 3.90 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.07 Other | | 0.1471 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48688 ave 48688 max 48688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48688 Ave neighs/atom = 419.724 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463798 -125.44923 -125.44923 183.20601 -16.487933 20.207858 545.89809 -125.44923 0 1463800 -125.44978 -125.44978 -1.7742063 32.173737 32.313626 -69.809982 -125.44978 0 1463900 -125.45824 -125.45824 -11.1578 -6.2630177 -9.9158835 -17.2945 -125.45824 0 1464000 -125.45834 -125.45834 -0.72988302 -1.3080728 -0.58715586 -0.29442038 -125.45834 0 1464100 -125.45835 -125.45835 0.53319852 0.8775927 0.15063259 0.57137028 -125.45835 0 1464200 -125.45835 -125.45835 0.10284782 0.089315291 0.24198604 -0.022757867 -125.45835 0 1464300 -125.45835 -125.45835 0.010003728 0.010976866 0.045294004 -0.026259686 -125.45835 0 1464400 -125.45835 -125.45835 0.022173358 -0.010000228 0.018560161 0.057960141 -125.45835 0 1464500 -125.45835 -125.45835 0.0043859191 0.0043277493 0.0055946498 0.0032353581 -125.45835 0 1464600 -125.45835 -125.45835 -0.00074494366 -0.0025282003 0.00657538 -0.0062820107 -125.45835 0 1464700 -125.45835 -125.45835 -7.7898376e-06 -1.6393934e-05 -2.2843735e-05 1.5868157e-05 -125.45835 0 1464800 -125.45835 -125.45835 -1.8071604e-06 -2.1471587e-06 -3.3161297e-06 4.1807372e-08 -125.45835 0 1464900 -125.45835 -125.45835 1.3489682e-08 5.5524422e-08 -3.6078545e-09 -1.1447522e-08 -125.45835 0 1465000 -125.45835 -125.45835 3.5886917e-09 4.2240707e-09 3.6501672e-09 2.8918372e-09 -125.45835 0 1465100 -125.45835 -125.45835 1.6922411e-09 4.2362698e-09 -3.4278717e-10 1.1832405e-09 -125.45835 0 1465118 -125.45835 -125.45835 -4.956331e-10 -1.1057969e-09 6.3992767e-10 -1.02103e-09 -125.45835 0 Loop time of 1.93251 on 1 procs for 1320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.449229985 -125.458346031 -125.458346031 Force two-norm initial, final = 1.38177 8.55461e-12 Force max component initial, final = 1.34741 2.73106e-12 Final line search alpha, max atom move = 1 2.73106e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5417 | 1.5417 | 1.5417 | 0.0 | 79.78 Neigh | 0.12045 | 0.12045 | 0.12045 | 0.0 | 6.23 Comm | 0.073459 | 0.073459 | 0.073459 | 0.0 | 3.80 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.07 Other | | 0.1952 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48648 ave 48648 max 48648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48648 Ave neighs/atom = 419.379 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 : 1465118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465118 -125.37253 -125.37253 176.44746 -27.752563 22.436385 534.65855 -125.37253 0 1465200 -125.38099 -125.38099 1.9920894 2.1149062 2.9646984 0.89666377 -125.38099 0 1465300 -125.38116 -125.38116 -0.89996429 -0.54234828 -0.76776718 -1.3897774 -125.38116 0 1465400 -125.38116 -125.38116 0.35287035 0.80609518 -0.085725841 0.33824171 -125.38116 0 1465500 -125.38116 -125.38116 0.14572556 0.21605527 0.12638811 0.094733307 -125.38116 0 1465600 -125.38116 -125.38116 0.028035356 0.047950386 0.019656028 0.016499654 -125.38116 0 1465700 -125.38116 -125.38116 0.0091275353 0.014025052 0.012739531 0.00061802361 -125.38116 0 1465800 -125.38116 -125.38116 0.013298981 0.006620024 0.011818064 0.021458856 -125.38116 0 1465900 -125.38116 -125.38116 0.00015597619 0.0031070388 -0.0024655105 -0.00017359973 -125.38116 0 1466000 -125.38116 -125.38116 3.118682e-06 1.274351e-07 7.5128912e-06 1.7157199e-06 -125.38116 0 1466100 -125.38116 -125.38116 1.3806464e-08 1.0195075e-08 2.4465717e-08 6.7586003e-09 -125.38116 0 1466182 -125.38116 -125.38116 -1.8570778e-10 -1.2472355e-09 -1.9657333e-10 8.8668543e-10 -125.38116 0 Loop time of 1.56503 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.372529228 -125.381164537 -125.381164537 Force two-norm initial, final = 1.35468 5.85059e-12 Force max component initial, final = 1.32032 3.08184e-12 Final line search alpha, max atom move = 1 3.08184e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 77.49 Neigh | 0.1393 | 0.1393 | 0.1393 | 0.0 | 8.90 Comm | 0.060598 | 0.060598 | 0.060598 | 0.0 | 3.87 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.07 Other | | 0.1511 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48632 ave 48632 max 48632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48632 Ave neighs/atom = 419.241 Neighbor list builds = 145 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466182 -125.41197 -125.41197 -64.81065 -14.117058 15.533308 -195.8482 -125.41197 0 1466200 -125.41316 -125.41316 -43.628151 -80.797691 -16.851883 -33.234879 -125.41316 0 1466300 -125.41335 -125.41335 -4.9841448 -11.089749 0.86804652 -4.7307321 -125.41335 0 1466400 -125.41335 -125.41335 -0.55869137 -0.47658708 -0.66566186 -0.53382518 -125.41335 0 1466500 -125.41335 -125.41335 -0.50768987 -0.46750133 -0.38043094 -0.67513733 -125.41335 0 1466600 -125.41335 -125.41335 0.057274165 0.033768654 0.11325796 0.024795876 -125.41335 0 1466700 -125.41335 -125.41335 -0.023017332 -0.0093697547 -0.04247173 -0.017210512 -125.41335 0 1466798 -125.41335 -125.41335 -0.012599065 -0.019162218 -0.0032940718 -0.015340904 -125.41335 0 Loop time of 0.924139 on 1 procs for 616 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 = -125.411965442 -125.413348687 -125.413348687 Force two-norm initial, final = 0.497846 6.84515e-05 Force max component initial, final = 0.483878 4.73342e-05 Final line search alpha, max atom move = 1 4.73342e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7235 | 0.7235 | 0.7235 | 0.0 | 78.29 Neigh | 0.072458 | 0.072458 | 0.072458 | 0.0 | 7.84 Comm | 0.035836 | 0.035836 | 0.035836 | 0.0 | 3.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.07 Other | | 0.09152 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 1466798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466798 -125.33689 -125.33689 160.38234 -34.842682 27.475767 488.51393 -125.33689 0 1466800 -125.33733 -125.33733 -1.5609201 29.077603 26.725752 -60.486115 -125.33733 0 1466900 -125.34395 -125.34395 9.8593701 5.5954362 6.9735936 17.00908 -125.34395 0 1467000 -125.344 -125.344 -0.49956281 -0.52106746 0.083984901 -1.0616059 -125.344 0 1467100 -125.344 -125.344 -0.62030138 -1.0649556 -0.78792116 -0.0080273484 -125.344 0 1467200 -125.344 -125.344 -0.08687165 0.42295777 -0.34516669 -0.33840603 -125.344 0 1467300 -125.344 -125.344 -0.017874497 -0.06684728 -0.016515125 0.029738914 -125.344 0 1467400 -125.344 -125.344 -0.00046524579 0.00030205321 -0.0008652704 -0.00083252019 -125.344 0 1467500 -125.344 -125.344 -1.5426564e-06 -2.1498774e-06 -8.1105023e-07 -1.6670416e-06 -125.344 0 1467517 -125.344 -125.344 5.780976e-07 -1.1210563e-06 2.2921097e-06 5.6323945e-07 -125.344 0 Loop time of 1.11231 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.336890344 -125.344001987 -125.344001987 Force two-norm initial, final = 1.23934 6.71041e-09 Force max component initial, final = 1.20671 5.66415e-09 Final line search alpha, max atom move = 1 5.66415e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85399 | 0.85399 | 0.85399 | 0.0 | 76.78 Neigh | 0.10511 | 0.10511 | 0.10511 | 0.0 | 9.45 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 3.88 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.1092 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48664 ave 48664 max 48664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48664 Ave neighs/atom = 419.517 Neighbor list builds = 107 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 : 1467517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467517 -125.2777 -125.2777 139.07687 -35.933142 25.682442 427.4813 -125.2777 0 1467600 -125.28317 -125.28317 -16.728193 -4.7073081 -14.928089 -30.549182 -125.28317 0 1467700 -125.28325 -125.28325 -0.28843763 1.5126652 -3.443377 1.0653989 -125.28325 0 1467800 -125.28327 -125.28327 0.27676069 0.10329042 0.39447041 0.33252125 -125.28327 0 1467900 -125.28327 -125.28327 -0.01510143 -0.020742435 -0.019583516 -0.0049783399 -125.28327 0 1468000 -125.28327 -125.28327 0.00016174281 0.0029475427 -0.00072889833 -0.0017334159 -125.28327 0 1468100 -125.28327 -125.28327 0.0091442686 0.014670367 0.0030674846 0.0096949541 -125.28327 0 1468200 -125.28327 -125.28327 -0.0004508532 -0.00025531295 -0.0014187825 0.00032153588 -125.28327 0 1468300 -125.28327 -125.28327 -3.9474989e-05 -6.1992079e-05 -1.8180011e-05 -3.8252876e-05 -125.28327 0 1468400 -125.28327 -125.28327 -3.4184745e-09 -3.7580133e-09 -9.7403935e-09 3.2429832e-09 -125.28327 0 1468470 -125.28327 -125.28327 1.8883671e-10 2.3222337e-10 -3.2480253e-09 3.582312e-09 -125.28327 0 Loop time of 1.43351 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 = -125.277702724 -125.283266437 -125.283266437 Force two-norm initial, final = 1.0863 1.24534e-11 Force max component initial, final = 1.05643 8.85277e-12 Final line search alpha, max atom move = 1 8.85277e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 77.17 Neigh | 0.13114 | 0.13114 | 0.13114 | 0.0 | 9.15 Comm | 0.055555 | 0.055555 | 0.055555 | 0.0 | 3.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.07 Other | | 0.1394 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48667 ave 48667 max 48667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48667 Ave neighs/atom = 419.543 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468470 -125.2282 -125.2282 118.1717 -33.831905 21.312476 367.03453 -125.2282 0 1468500 -125.23182 -125.23182 -20.060304 -4.430854 -63.699074 7.9490145 -125.23182 0 1468600 -125.23224 -125.23224 12.987981 16.793476 5.1615805 17.008887 -125.23224 0 1468700 -125.23225 -125.23225 -0.19083556 -0.19967673 0.12388282 -0.49671276 -125.23225 0 1468800 -125.23225 -125.23225 -0.017448002 0.032178943 0.00033983689 -0.084862786 -125.23225 0 1468900 -125.23225 -125.23225 -0.0014004416 0.004770315 -0.0011405327 -0.0078311072 -125.23225 0 1469000 -125.23225 -125.23225 1.4099012e-06 3.7574943e-06 1.2401928e-06 -7.6798351e-07 -125.23225 0 1469100 -125.23225 -125.23225 1.3367031e-08 -1.1868894e-06 5.3026872e-07 6.9672174e-07 -125.23225 0 1469193 -125.23225 -125.23225 1.2274325e-09 2.7665219e-09 9.7011741e-10 -5.4341869e-11 -125.23225 0 Loop time of 1.05568 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.228202102 -125.232245961 -125.232245961 Force two-norm initial, final = 0.932711 7.33907e-12 Force max component initial, final = 0.907423 6.84251e-12 Final line search alpha, max atom move = 1 6.84251e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81329 | 0.81329 | 0.81329 | 0.0 | 77.04 Neigh | 0.09756 | 0.09756 | 0.09756 | 0.0 | 9.24 Comm | 0.042347 | 0.042347 | 0.042347 | 0.0 | 4.01 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.1016 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469193 -125.18847 -125.18847 93.912817 -28.736558 16.686948 293.78806 -125.18847 0 1469200 -125.19022 -125.19022 1.0076967 -11.497714 -0.086122785 14.606927 -125.19022 0 1469300 -125.19111 -125.19111 0.10572785 -2.3920021 1.1539648 1.5552208 -125.19111 0 1469400 -125.19112 -125.19112 0.047944979 -0.40790989 -0.94830419 1.500049 -125.19112 0 1469500 -125.19112 -125.19112 -0.077194168 -0.06253798 -0.088298274 -0.080746252 -125.19112 0 1469600 -125.19112 -125.19112 -0.002573374 -0.0049805901 0.0029565612 -0.0056960931 -125.19112 0 1469700 -125.19112 -125.19112 -0.034070248 -0.022937486 -0.05343145 -0.025841808 -125.19112 0 1469800 -125.19112 -125.19112 -0.00042255619 -0.0036578298 0.0018924656 0.00049769563 -125.19112 0 1469900 -125.19112 -125.19112 -1.306855e-05 0.0002205924 0.00060023805 -0.0008600361 -125.19112 0 1470000 -125.19112 -125.19112 -4.9866765e-05 -4.9996797e-05 -4.6273418e-05 -5.333008e-05 -125.19112 0 1470100 -125.19112 -125.19112 -2.9702643e-08 -7.8401131e-09 -4.8829346e-08 -3.2438471e-08 -125.19112 0 1470200 -125.19112 -125.19112 -3.2822429e-09 -3.1493836e-09 -6.1325259e-09 -5.6481924e-10 -125.19112 0 1470202 -125.19112 -125.19112 -8.8776736e-10 -6.2201762e-11 -1.0930601e-10 -2.4917943e-09 -125.19112 0 Loop time of 1.47379 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.188466037 -125.191119567 -125.191119567 Force two-norm initial, final = 0.747168 6.7316e-12 Force max component initial, final = 0.726597 6.16267e-12 Final line search alpha, max atom move = 1 6.16267e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 79.31 Neigh | 0.098514 | 0.098514 | 0.098514 | 0.0 | 6.68 Comm | 0.057085 | 0.057085 | 0.057085 | 0.0 | 3.87 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.07 Other | | 0.148 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 1470202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470202 -125.15831 -125.15831 71.002614 -22.478482 12.246419 223.2399 -125.15831 0 1470300 -125.15985 -125.15985 -1.1840696 5.6028035 -8.5947526 -0.56025973 -125.15985 0 1470400 -125.15986 -125.15986 -0.04694689 0.016489662 0.014939759 -0.17227009 -125.15986 0 1470500 -125.15986 -125.15986 -0.2745929 -0.32909289 -0.40825351 -0.086432312 -125.15986 0 1470600 -125.15986 -125.15986 0.017352498 -0.0066526642 0.068088243 -0.0093780846 -125.15986 0 1470700 -125.15986 -125.15986 0.0060819978 0.0017812305 0.0098713604 0.0065934023 -125.15986 0 1470800 -125.15986 -125.15986 0.0014485653 0.0043443572 0.0053682174 -0.0053668787 -125.15986 0 1470900 -125.15986 -125.15986 0.0010551362 0.0034571423 0.0023060692 -0.002597803 -125.15986 0 1471000 -125.15986 -125.15986 1.9233095e-07 4.3162036e-06 -3.0262916e-06 -7.1291916e-07 -125.15986 0 1471088 -125.15986 -125.15986 3.2625919e-09 1.6336149e-08 -4.2242334e-09 -2.3241399e-09 -125.15986 0 Loop time of 1.28993 on 1 procs for 886 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 = -125.158309161 -125.159859855 -125.159859855 Force two-norm initial, final = 0.567833 4.26238e-11 Force max component initial, final = 0.55228 4.04247e-11 Final line search alpha, max atom move = 1 4.04247e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 79.85 Neigh | 0.079571 | 0.079571 | 0.079571 | 0.0 | 6.17 Comm | 0.049856 | 0.049856 | 0.049856 | 0.0 | 3.87 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.07 Other | | 0.1294 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 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 : 1471088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471088 -125.13757 -125.13757 47.383201 -18.953243 8.3191181 152.78373 -125.13757 0 1471100 -125.13815 -125.13815 -4.2788522 -1.6140861 -6.5030874 -4.7193831 -125.13815 0 1471200 -125.1383 -125.1383 -0.068965939 -2.1201618 -0.65880355 2.5720675 -125.1383 0 1471300 -125.1383 -125.1383 0.0027716379 -0.054999386 0.090266515 -0.026952215 -125.1383 0 1471400 -125.1383 -125.1383 -0.028827447 0.011701104 -0.060971553 -0.037211892 -125.1383 0 1471491 -125.1383 -125.1383 -0.0042050621 -0.0030884572 -0.0043006771 -0.0052260521 -125.1383 0 Loop time of 0.627546 on 1 procs for 403 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 = -125.137565244 -125.138304577 -125.138304577 Force two-norm initial, final = 0.389619 1.92134e-05 Force max component initial, final = 0.378063 1.29318e-05 Final line search alpha, max atom move = 1 1.29318e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45913 | 0.45913 | 0.45913 | 0.0 | 73.16 Neigh | 0.085125 | 0.085125 | 0.085125 | 0.0 | 13.56 Comm | 0.02498 | 0.02498 | 0.02498 | 0.0 | 3.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.07 Other | | 0.05778 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1471491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471491 -125.12604 -125.12604 28.97611 -6.2554117 5.6520536 87.531689 -125.12604 0 1471500 -125.1262 -125.1262 15.592746 26.258123 18.27861 2.2415057 -125.1262 0 1471600 -125.12628 -125.12628 2.3534974 2.1173406 1.1971774 3.745974 -125.12628 0 1471700 -125.12628 -125.12628 0.050751666 0.043728565 0.042328029 0.066198403 -125.12628 0 1471800 -125.12628 -125.12628 0.026015895 0.027074457 0.015930097 0.035043131 -125.12628 0 1471900 -125.12628 -125.12628 0.00042753952 0.00044157507 0.00047059088 0.00037045261 -125.12628 0 1472000 -125.12628 -125.12628 -9.8239926e-08 -1.2464303e-07 -1.304757e-07 -3.9601043e-08 -125.12628 0 1472079 -125.12628 -125.12628 4.6901199e-09 6.0011745e-09 4.6343556e-09 3.4348297e-09 -125.12628 0 Loop time of 0.855878 on 1 procs for 588 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 = -125.126038865 -125.126276834 -125.126276834 Force two-norm initial, final = 0.222033 2.22158e-11 Force max component initial, final = 0.216631 1.48537e-11 Final line search alpha, max atom move = 1 1.48537e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69137 | 0.69137 | 0.69137 | 0.0 | 80.78 Neigh | 0.043935 | 0.043935 | 0.043935 | 0.0 | 5.13 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 3.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.08 Other | | 0.08742 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1472079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472079 -125.12362 -125.12362 5.0665416 -2.3950777 0.71083316 16.883869 -125.12362 0 1472100 -125.12363 -125.12363 -2.7334596 -3.412323 -0.9259305 -3.8621254 -125.12363 0 1472200 -125.12363 -125.12363 0.081329315 0.13805534 0.01786489 0.088067713 -125.12363 0 1472300 -125.12363 -125.12363 0.094500825 -0.037685083 0.021110725 0.30007683 -125.12363 0 1472400 -125.12363 -125.12363 0.019225318 0.048494854 -0.004517068 0.013698167 -125.12363 0 1472500 -125.12364 -125.12364 -0.0013951421 0.0094266738 0.0064161515 -0.020028252 -125.12364 0 1472600 -125.12364 -125.12364 -0.00022743765 -0.0021904325 0.0031886797 -0.0016805602 -125.12364 0 1472700 -125.12364 -125.12364 -3.5032168e-05 -0.00012266017 7.3965292e-06 1.0167136e-05 -125.12364 0 1472800 -125.12364 -125.12364 -8.3346627e-05 -2.9490188e-05 -0.00011604657 -0.00010450313 -125.12364 0 1472900 -125.12364 -125.12364 7.5760125e-09 7.5004002e-10 1.8590604e-08 3.3873933e-09 -125.12364 0 Loop time of 1.14521 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.123624329 -125.123635008 -125.123635008 Force two-norm initial, final = 0.0433048 4.70635e-11 Force max component initial, final = 0.0417897 4.60148e-11 Final line search alpha, max atom move = 1 4.60148e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96326 | 0.96326 | 0.96326 | 0.0 | 84.11 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 1.52 Comm | 0.041957 | 0.041957 | 0.041957 | 0.0 | 3.66 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.08 Other | | 0.1215 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 1472900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472900 -125.13034 -125.13034 -13.378287 6.619296 -1.681448 -45.072708 -125.13034 0 1473000 -125.13041 -125.13041 -0.43742175 -1.069444 -0.33395843 0.091137155 -125.13041 0 1473100 -125.13041 -125.13041 -0.044716935 0.14112293 -0.16990491 -0.10536882 -125.13041 0 1473200 -125.13041 -125.13041 -0.15086599 -0.48836027 -0.14597583 0.18173814 -125.13041 0 1473300 -125.13041 -125.13041 -0.07593624 -0.048806405 -0.042125105 -0.13687721 -125.13041 0 1473400 -125.13041 -125.13041 0.00083288322 0.0012563836 0.0060083106 -0.0047660446 -125.13041 0 1473500 -125.13041 -125.13041 0.00012410514 0.00018905133 2.7972062e-05 0.00015529203 -125.13041 0 1473600 -125.13041 -125.13041 6.6937856e-08 -6.4108977e-07 2.3626451e-07 6.0563883e-07 -125.13041 0 1473700 -125.13041 -125.13041 1.1138882e-09 3.0538422e-10 7.9421043e-10 2.24207e-09 -125.13041 0 1473741 -125.13041 -125.13041 4.0703542e-10 2.3479169e-10 6.1829294e-10 3.6802162e-10 -125.13041 0 Loop time of 1.20371 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.130340224 -125.130408995 -125.130408995 Force two-norm initial, final = 0.11525 2.65802e-12 Force max component initial, final = 0.111563 1.53031e-12 Final line search alpha, max atom move = 1 1.53031e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99726 | 0.99726 | 0.99726 | 0.0 | 82.85 Neigh | 0.032295 | 0.032295 | 0.032295 | 0.0 | 2.68 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 3.73 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.1282 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1473741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473741 -125.14619 -125.14619 -34.168583 12.52158 -6.0199272 -109.0074 -125.14619 0 1473800 -125.14658 -125.14658 0.70080242 1.0635477 1.3421859 -0.30332635 -125.14658 0 1473900 -125.14659 -125.14659 0.30407328 0.42305229 -0.15146272 0.64063027 -125.14659 0 1474000 -125.14659 -125.14659 0.0058574425 -0.060322992 0.14598217 -0.068086852 -125.14659 0 1474100 -125.14659 -125.14659 0.043757356 -0.0212527 0.040902643 0.11162213 -125.14659 0 1474200 -125.14659 -125.14659 0.0005106415 0.00026898793 -0.00026448969 0.0015274263 -125.14659 0 1474300 -125.14659 -125.14659 0.00046871363 -0.0059925626 0.00013302819 0.0072656753 -125.14659 0 1474400 -125.14659 -125.14659 0.00048671324 0.00070575672 0.0011755339 -0.00042115094 -125.14659 0 1474500 -125.14659 -125.14659 1.0093396e-06 -2.9031035e-07 1.9232998e-06 1.3950294e-06 -125.14659 0 1474600 -125.14659 -125.14659 5.7451989e-09 3.5148948e-08 -2.934824e-08 1.1434889e-08 -125.14659 0 1474695 -125.14659 -125.14659 -6.4669199e-10 -1.2932582e-09 2.4275779e-10 -8.8957559e-10 -125.14659 0 Loop time of 1.35963 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.146189739 -125.146591334 -125.146591334 Force two-norm initial, final = 0.277663 4.92667e-12 Force max component initial, final = 0.269799 3.20046e-12 Final line search alpha, max atom move = 1 3.20046e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 81.31 Neigh | 0.0623 | 0.0623 | 0.0623 | 0.0 | 4.58 Comm | 0.051221 | 0.051221 | 0.051221 | 0.0 | 3.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.07 Other | | 0.1393 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 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 : 1474695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474695 -125.17132 -125.17132 -53.727567 17.991738 -8.9419651 -170.23247 -125.17132 0 1474700 -125.17197 -125.17197 -43.834907 -12.196713 -21.566006 -97.742001 -125.17197 0 1474800 -125.17231 -125.17231 -0.2758326 -0.062081515 -0.55013314 -0.21528316 -125.17231 0 1474900 -125.17232 -125.17232 0.01857532 -0.32458343 0.21034508 0.16996431 -125.17232 0 1475000 -125.17232 -125.17232 -0.0097115522 0.010313582 -0.058356779 0.01890854 -125.17232 0 1475100 -125.17232 -125.17232 0.00029269996 0.00084426991 0.00050711584 -0.00047328587 -125.17232 0 1475133 -125.17232 -125.17232 -1.2248698e-06 -5.5952583e-06 -4.9359511e-06 6.8566e-06 -125.17232 0 Loop time of 0.718012 on 1 procs for 438 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 = -125.171316793 -125.172316618 -125.172316618 Force two-norm initial, final = 0.433152 4.8274e-08 Force max component initial, final = 0.421284 1.69684e-08 Final line search alpha, max atom move = 1 1.69684e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51888 | 0.51888 | 0.51888 | 0.0 | 72.27 Neigh | 0.10237 | 0.10237 | 0.10237 | 0.0 | 14.26 Comm | 0.029439 | 0.029439 | 0.029439 | 0.0 | 4.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.06675 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48591 ave 48591 max 48591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48591 Ave neighs/atom = 418.888 Neighbor list builds = 100 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 : 1475133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475133 -125.20594 -125.20594 -73.713916 21.412652 -12.910095 -229.64431 -125.20594 0 1475200 -125.20776 -125.20776 -1.2973505 -2.8707114 1.1225689 -2.1439091 -125.20776 0 1475300 -125.20779 -125.20779 -0.030233122 -0.57801997 1.881495 -1.3941744 -125.20779 0 1475400 -125.2078 -125.2078 0.046752162 -0.42219468 -0.061338829 0.62379 -125.2078 0 1475500 -125.2078 -125.2078 -0.020013652 -0.029442738 -0.043127203 0.012528986 -125.2078 0 1475600 -125.2078 -125.2078 0.0046103764 0.011798295 -0.00018313839 0.0022159726 -125.2078 0 1475700 -125.2078 -125.2078 0.0088730469 -0.0042700535 0.01406272 0.016826474 -125.2078 0 1475704 -125.2078 -125.2078 -0.0036354035 -0.0096989515 0.0024162136 -0.0036234726 -125.2078 0 Loop time of 0.848734 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.205937888 -125.207796131 -125.207796131 Force two-norm initial, final = 0.58376 3.17725e-05 Force max component initial, final = 0.568206 2.39912e-05 Final line search alpha, max atom move = 1 2.39912e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65388 | 0.65388 | 0.65388 | 0.0 | 77.04 Neigh | 0.078763 | 0.078763 | 0.078763 | 0.0 | 9.28 Comm | 0.033436 | 0.033436 | 0.033436 | 0.0 | 3.94 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.08191 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 81 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 : 1475704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475704 -125.25024 -125.25024 -93.146703 25.986326 -17.450427 -287.97601 -125.25024 0 1475800 -125.25318 -125.25318 4.3478082 8.4563635 -5.0010659 9.5881271 -125.25318 0 1475900 -125.2532 -125.2532 -1.0604643 -0.96118095 -0.48759042 -1.7326215 -125.2532 0 1476000 -125.2532 -125.2532 0.016557009 0.14754801 0.43013378 -0.52801076 -125.2532 0 1476100 -125.2532 -125.2532 -0.31363522 -0.28072546 -0.33408008 -0.32610013 -125.2532 0 1476200 -125.2532 -125.2532 -0.075574109 -0.31470804 -0.18146559 0.26945131 -125.2532 0 1476300 -125.2532 -125.2532 -0.071269325 -0.031694019 -0.15024431 -0.031869651 -125.2532 0 1476400 -125.2532 -125.2532 -0.013918372 -0.044486396 -0.031153876 0.033885157 -125.2532 0 1476500 -125.2532 -125.2532 0.0013567442 0.0059924433 -0.0070786902 0.0051564795 -125.2532 0 1476600 -125.2532 -125.2532 0.00081742287 0.0054096654 -0.00024661969 -0.0027107771 -125.2532 0 1476700 -125.2532 -125.2532 3.1061815e-05 1.956478e-05 7.1946526e-05 1.6741391e-06 -125.2532 0 1476800 -125.2532 -125.2532 6.9136988e-08 2.2672379e-06 -3.2658736e-06 1.2060466e-06 -125.2532 0 1476858 -125.2532 -125.2532 5.0127438e-08 5.908639e-08 4.4148078e-08 4.7147845e-08 -125.2532 0 Loop time of 1.69285 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.250239344 -125.253201717 -125.253201717 Force two-norm initial, final = 0.731867 2.16777e-10 Force max component initial, final = 0.712351 1.46105e-10 Final line search alpha, max atom move = 1 1.46105e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3563 | 1.3563 | 1.3563 | 0.0 | 80.12 Neigh | 0.099597 | 0.099597 | 0.099597 | 0.0 | 5.88 Comm | 0.064184 | 0.064184 | 0.064184 | 0.0 | 3.79 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.07 Other | | 0.1713 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 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 : 1476858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476858 -125.30424 -125.30424 -111.18571 27.608872 -19.904966 -341.26104 -125.30424 0 1476900 -125.30816 -125.30816 -3.9200846 -0.91852925 -0.10953279 -10.732192 -125.30816 0 1477000 -125.30849 -125.30849 -1.0648227 -1.532456 0.39156272 -2.0535749 -125.30849 0 1477100 -125.30849 -125.30849 -0.025150169 -0.090579905 0.043537485 -0.028408089 -125.30849 0 1477200 -125.30849 -125.30849 0.01106707 -0.057788622 0.031916875 0.059072956 -125.30849 0 1477300 -125.30849 -125.30849 0.014946473 0.030651993 0.026014554 -0.011827127 -125.30849 0 1477400 -125.30849 -125.30849 0.027215152 0.025632456 -0.064674563 0.12068756 -125.30849 0 1477500 -125.30849 -125.30849 0.04497631 0.062346569 0.062293538 0.010288823 -125.30849 0 1477600 -125.30849 -125.30849 0.0098139092 0.033041697 0.0050554142 -0.0086553834 -125.30849 0 1477700 -125.30849 -125.30849 1.5594269e-05 -3.3346826e-05 3.0649024e-05 4.948061e-05 -125.30849 0 1477800 -125.30849 -125.30849 -3.9518467e-05 1.6160288e-05 -8.1633546e-05 -5.3082142e-05 -125.30849 0 1477900 -125.30849 -125.30849 4.3412151e-08 7.2901727e-08 1.1305932e-07 -5.5724595e-08 -125.30849 0 1478000 -125.30849 -125.30849 -7.3631628e-09 -1.2354037e-08 -3.3196479e-08 2.3461027e-08 -125.30849 0 1478061 -125.30849 -125.30849 -1.6741123e-09 9.3692373e-10 -2.7253279e-09 -3.2339326e-09 -125.30849 0 Loop time of 1.76555 on 1 procs for 1203 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.304235959 -125.308490213 -125.308490213 Force two-norm initial, final = 0.866502 1.09466e-11 Force max component initial, final = 0.843884 7.99711e-12 Final line search alpha, max atom move = 1 7.99711e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 79.20 Neigh | 0.12271 | 0.12271 | 0.12271 | 0.0 | 6.95 Comm | 0.067237 | 0.067237 | 0.067237 | 0.0 | 3.81 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.07 Other | | 0.1757 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 Neighbor list builds = 128 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 : 1478061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478061 -125.3675 -125.3675 -125.7364 29.526666 -22.497474 -384.23839 -125.3675 0 1478100 -125.37277 -125.37277 5.4443845 10.180789 5.9898303 0.16253394 -125.37277 0 1478200 -125.37305 -125.37305 0.39611387 0.44106119 -0.22685473 0.97413516 -125.37305 0 1478300 -125.37305 -125.37305 -1.3207951 -0.15572971 -1.6883434 -2.1183121 -125.37305 0 1478400 -125.37305 -125.37305 -0.067568759 -0.46066554 -0.41400554 0.6719648 -125.37305 0 1478500 -125.37305 -125.37305 0.031978009 0.0079171046 0.046096106 0.041920817 -125.37305 0 1478600 -125.37305 -125.37305 0.0078030356 -0.0015354983 0.022947032 0.0019975731 -125.37305 0 1478700 -125.37305 -125.37305 -0.011655657 0.0045417652 -0.027828695 -0.011680043 -125.37305 0 1478800 -125.37305 -125.37305 -0.0061694052 -0.0036121258 -0.0064547203 -0.0084413694 -125.37305 0 1478900 -125.37305 -125.37305 -0.00018861162 0.0010029448 -0.0014839392 -8.4840511e-05 -125.37305 0 1479000 -125.37305 -125.37305 -2.2282407e-05 -2.3395563e-05 -2.8658852e-05 -1.4792806e-05 -125.37305 0 1479100 -125.37305 -125.37305 -3.3327647e-08 1.1751082e-07 -1.26086e-07 -9.1407762e-08 -125.37305 0 1479200 -125.37305 -125.37305 -1.3372276e-07 -1.1807564e-07 -1.3878255e-07 -1.4431009e-07 -125.37305 0 1479300 -125.37305 -125.37305 -2.1140829e-08 -1.480187e-08 -3.1514616e-08 -1.7106001e-08 -125.37305 0 1479329 -125.37305 -125.37305 6.6325823e-10 -1.4862237e-10 1.8397813e-09 2.9861572e-10 -125.37305 0 Loop time of 1.77004 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.36749914 -125.373054105 -125.373054105 Force two-norm initial, final = 0.975649 1.34456e-11 Force max component initial, final = 0.949792 4.546e-12 Final line search alpha, max atom move = 1 4.546e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 80.23 Neigh | 0.10782 | 0.10782 | 0.10782 | 0.0 | 6.09 Comm | 0.066887 | 0.066887 | 0.066887 | 0.0 | 3.78 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.07 Other | | 0.1736 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 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 : 1479329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479329 -125.43858 -125.43858 -139.19324 27.271289 -23.132299 -421.71872 -125.43858 0 1479400 -125.44502 -125.44502 3.9579869 2.4495851 11.367838 -1.943462 -125.44502 0 1479500 -125.44532 -125.44532 -0.5217843 -4.9292352 0.8608027 2.5030796 -125.44532 0 1479600 -125.44532 -125.44532 -0.26185579 0.011152596 -0.42054326 -0.37617671 -125.44532 0 1479700 -125.44532 -125.44532 -0.023096322 -0.4837099 0.45370714 -0.039286206 -125.44532 0 1479800 -125.44532 -125.44532 0.031354406 -0.014481407 0.071336488 0.037208136 -125.44532 0 1479900 -125.44532 -125.44532 -0.0047779809 0.027059853 -0.039851791 -0.0015420049 -125.44532 0 1480000 -125.44532 -125.44532 -0.00022298403 -0.0028239367 0.0041228535 -0.0019678689 -125.44532 0 1480100 -125.44532 -125.44532 -4.0107935e-06 -1.7850209e-05 -1.7275682e-05 2.3093511e-05 -125.44532 0 1480200 -125.44532 -125.44532 9.393669e-06 2.0638321e-05 3.0960466e-07 7.2330817e-06 -125.44532 0 1480300 -125.44532 -125.44532 1.8729787e-09 1.6145519e-09 3.2974299e-09 7.0695423e-10 -125.44532 0 1480383 -125.44532 -125.44532 -3.1538127e-10 -7.9090808e-10 -2.7036157e-10 1.1512583e-10 -125.44532 0 Loop time of 1.57607 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.438584013 -125.445322328 -125.445322328 Force two-norm initial, final = 1.06937 3.42077e-12 Force max component initial, final = 1.04199 1.95308e-12 Final line search alpha, max atom move = 1 1.95308e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 77.91 Neigh | 0.13201 | 0.13201 | 0.13201 | 0.0 | 8.38 Comm | 0.060358 | 0.060358 | 0.060358 | 0.0 | 3.83 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.07 Other | | 0.1544 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 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 : 1480383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480383 -125.51454 -125.51454 -141.46545 25.069029 -21.806349 -427.65902 -125.51454 0 1480400 -125.52049 -125.52049 59.395965 78.150028 55.3446 44.693268 -125.52049 0 1480500 -125.52177 -125.52177 -1.3757065 -1.2816209 -1.1456237 -1.6998748 -125.52177 0 1480600 -125.5218 -125.5218 0.13211479 0.22754001 -0.015211135 0.1840155 -125.5218 0 1480700 -125.5218 -125.5218 -0.25146298 0.037001228 -0.56280361 -0.22858655 -125.5218 0 1480800 -125.5218 -125.5218 0.0019652684 -0.029960237 0.012044467 0.023811575 -125.5218 0 1480900 -125.5218 -125.5218 -0.00022796293 0.0014809854 -0.0039809107 0.0018160365 -125.5218 0 1481000 -125.5218 -125.5218 -2.4613544e-05 -3.0945824e-05 8.8516764e-06 -5.1746483e-05 -125.5218 0 1481100 -125.5218 -125.5218 -1.378662e-09 1.7940746e-10 -7.209873e-09 2.8944796e-09 -125.5218 0 1481195 -125.5218 -125.5218 -1.5558679e-09 9.0459999e-10 -6.1557387e-09 5.8353504e-10 -125.5218 0 Loop time of 1.25519 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.514543543 -125.52179967 -125.52179967 Force two-norm initial, final = 1.08475 1.76299e-11 Force max component initial, final = 1.05617 1.51964e-11 Final line search alpha, max atom move = 1 1.51964e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94888 | 0.94888 | 0.94888 | 0.0 | 75.60 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 10.83 Comm | 0.049396 | 0.049396 | 0.049396 | 0.0 | 3.94 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.07 Other | | 0.1199 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481195 -125.58967 -125.58967 -136.97409 16.731774 -17.157533 -410.49651 -125.58967 0 1481200 -125.59416 -125.59416 18.137297 83.406579 80.494275 -109.48896 -125.59416 0 1481300 -125.59627 -125.59627 -5.7707084 -1.3862534 -22.536428 6.6105566 -125.59627 0 1481400 -125.5964 -125.5964 -0.42506087 -0.74494284 -1.3936254 0.86338565 -125.5964 0 1481500 -125.5964 -125.5964 0.30029086 0.1707282 0.46950658 0.26063779 -125.5964 0 1481600 -125.59641 -125.59641 -0.19041476 -0.12291612 -0.49125371 0.042925546 -125.59641 0 1481700 -125.59641 -125.59641 -0.065658496 0.10947953 -0.053731769 -0.25272325 -125.59641 0 1481800 -125.59641 -125.59641 -0.059837192 0.0067621305 -0.032270655 -0.15400305 -125.59641 0 1481900 -125.59641 -125.59641 0.00066582923 -3.75833e-05 0.00066969327 0.0013653777 -125.59641 0 1482000 -125.59641 -125.59641 0.00087203464 -0.0015573693 0.0026521544 0.0015213189 -125.59641 0 1482100 -125.59641 -125.59641 7.1913688e-06 6.7698359e-05 1.9003475e-05 -6.5127728e-05 -125.59641 0 1482107 -125.59641 -125.59641 -4.2804599e-05 -3.627989e-05 -5.0646206e-05 -4.1487702e-05 -125.59641 0 Loop time of 1.41265 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.589673951 -125.596405822 -125.596405822 Force two-norm initial, final = 1.03995 1.84917e-07 Force max component initial, final = 1.01331 1.24973e-07 Final line search alpha, max atom move = 1 1.24973e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 73.79 Neigh | 0.18459 | 0.18459 | 0.18459 | 0.0 | 13.07 Comm | 0.05575 | 0.05575 | 0.05575 | 0.0 | 3.95 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.07 Other | | 0.1288 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48789 ave 48789 max 48789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48789 Ave neighs/atom = 420.595 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482107 -125.65496 -125.65496 -120.83228 2.7998628 -12.879985 -352.41673 -125.65496 0 1482200 -125.65972 -125.65972 -1.7554513 12.948541 -22.669772 4.4548776 -125.65972 0 1482300 -125.65981 -125.65981 0.35160203 0.6195756 3.2179242 -2.7826937 -125.65981 0 1482400 -125.65981 -125.65981 -0.14547401 1.1936042 -0.71922043 -0.91080579 -125.65981 0 1482500 -125.65981 -125.65981 0.27896791 0.26297547 0.4148879 0.15904037 -125.65981 0 1482600 -125.65981 -125.65981 0.0029076757 0.011797127 0.0017522197 -0.0048263192 -125.65981 0 1482700 -125.65981 -125.65981 -0.0029008476 -0.0026028159 0.00052866288 -0.0066283899 -125.65981 0 1482800 -125.65981 -125.65981 -0.0047399683 -0.0054045322 -0.0035804398 -0.0052349328 -125.65981 0 1482900 -125.65981 -125.65981 0.00011645349 0.0001895004 0.00015725235 2.6077185e-06 -125.65981 0 1483000 -125.65981 -125.65981 1.1853994e-08 -2.8779848e-08 3.8898577e-08 2.5443254e-08 -125.65981 0 1483097 -125.65981 -125.65981 -1.2827156e-10 -1.8938131e-09 -6.7167045e-10 2.1806689e-09 -125.65981 0 Loop time of 1.53361 on 1 procs for 990 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 = -125.654961204 -125.659814473 -125.659814473 Force two-norm initial, final = 0.891472 7.68511e-12 Force max component initial, final = 0.869564 5.38106e-12 Final line search alpha, max atom move = 1 5.38106e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1667 | 1.1667 | 1.1667 | 0.0 | 76.07 Neigh | 0.1574 | 0.1574 | 0.1574 | 0.0 | 10.26 Comm | 0.060694 | 0.060694 | 0.060694 | 0.0 | 3.96 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.07 Other | | 0.1476 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483097 -125.69886 -125.69886 -77.946339 -7.8414889 1.1726091 -227.17014 -125.69886 0 1483100 -125.69902 -125.69902 27.166691 -43.876973 -52.999112 178.37616 -125.69902 0 1483200 -125.70086 -125.70086 -0.59421161 -0.13962454 -2.1237858 0.48077553 -125.70086 0 1483300 -125.70088 -125.70088 0.0061547436 0.037921314 -0.036907596 0.017450513 -125.70088 0 1483400 -125.70088 -125.70088 0.01964189 0.10260371 0.0070356211 -0.050713661 -125.70088 0 1483500 -125.70088 -125.70088 -0.065187668 -0.071715451 -0.054007017 -0.069840537 -125.70088 0 1483600 -125.70088 -125.70088 0.00064406159 -0.00019839733 -0.00056863226 0.0026992144 -125.70088 0 1483700 -125.70088 -125.70088 1.5479655e-05 9.8411707e-05 0.00010812023 -0.00016009298 -125.70088 0 1483800 -125.70088 -125.70088 8.405211e-06 7.1337489e-05 0.00019815752 -0.00024427937 -125.70088 0 1483900 -125.70088 -125.70088 2.8355834e-09 2.4433809e-09 1.6688926e-09 4.3944766e-09 -125.70088 0 1484000 -125.70088 -125.70088 6.3452027e-10 -8.0801203e-10 8.2899522e-10 1.8825776e-09 -125.70088 0 1484026 -125.70088 -125.70088 9.711068e-10 1.7527286e-09 6.3736705e-10 5.2322475e-10 -125.70088 0 Loop time of 1.33539 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.698856313 -125.700876933 -125.700876933 Force two-norm initial, final = 0.575052 4.93884e-12 Force max component initial, final = 0.560324 4.32193e-12 Final line search alpha, max atom move = 1 4.32193e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 79.31 Neigh | 0.092502 | 0.092502 | 0.092502 | 0.0 | 6.93 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 3.86 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.131 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484026 -125.71084 -125.71084 -20.627507 -23.324751 18.061889 -56.61966 -125.71084 0 1484100 -125.71096 -125.71096 -1.5358417 0.7272839 -3.5658854 -1.7689236 -125.71096 0 1484200 -125.71096 -125.71096 -0.099865407 0.018412524 -0.19529 -0.12271874 -125.71096 0 1484300 -125.71096 -125.71096 -0.0062189877 0.012818983 -0.017811045 -0.013664901 -125.71096 0 1484400 -125.71096 -125.71096 5.7187109e-05 -0.0014926806 0.0063974239 -0.004733182 -125.71096 0 1484500 -125.71096 -125.71096 8.5700765e-05 3.5201043e-05 0.00014864246 7.325879e-05 -125.71096 0 1484600 -125.71096 -125.71096 2.3081746e-08 -8.636378e-07 1.1352446e-06 -2.023616e-07 -125.71096 0 1484700 -125.71096 -125.71096 2.2533061e-07 2.6961586e-07 2.2404831e-07 1.8232766e-07 -125.71096 0 1484800 -125.71096 -125.71096 2.59976e-09 4.4617859e-10 3.3498886e-09 4.0032127e-09 -125.71096 0 1484822 -125.71096 -125.71096 4.9869569e-09 7.9594717e-09 -5.1829782e-09 1.2184377e-08 -125.71096 0 Loop time of 1.11444 on 1 procs for 796 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 = -125.710839628 -125.710961853 -125.710961853 Force two-norm initial, final = 0.160684 3.86893e-11 Force max component initial, final = 0.139623 3.00469e-11 Final line search alpha, max atom move = 1 3.00469e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91942 | 0.91942 | 0.91942 | 0.0 | 82.50 Neigh | 0.03852 | 0.03852 | 0.03852 | 0.0 | 3.46 Comm | 0.041104 | 0.041104 | 0.041104 | 0.0 | 3.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.07 Other | | 0.1144 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 1484822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484822 -125.68835 -125.68835 41.56784 -40.413522 35.957011 129.16003 -125.68835 0 1484900 -125.68895 -125.68895 1.9215265 2.0492587 1.0777432 2.6375778 -125.68895 0 1485000 -125.68897 -125.68897 0.062446078 0.12457963 -0.031703757 0.09446236 -125.68897 0 1485100 -125.68897 -125.68897 0.070392698 0.0064273187 0.13029368 0.074457098 -125.68897 0 1485200 -125.68897 -125.68897 -0.0017951352 0.025767054 0.054903878 -0.086056338 -125.68897 0 1485300 -125.68897 -125.68897 -0.00075012382 -0.0029143119 -0.0014414689 0.0021054093 -125.68897 0 1485400 -125.68897 -125.68897 -0.0054324157 -0.0028418807 -0.0071843882 -0.006270978 -125.68897 0 1485500 -125.68897 -125.68897 6.2095414e-05 0.00041846708 -8.0155092e-05 -0.00015202574 -125.68897 0 1485600 -125.68897 -125.68897 -2.5618567e-08 -3.1155873e-08 -3.4873429e-08 -1.0826397e-08 -125.68897 0 1485700 -125.68897 -125.68897 -1.2827098e-09 1.8187822e-09 -1.1378719e-09 -4.5290398e-09 -125.68897 0 1485752 -125.68897 -125.68897 1.0029257e-09 1.3937028e-09 5.1009413e-10 1.1049803e-09 -125.68897 0 Loop time of 1.28956 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 = -125.688345379 -125.688967133 -125.688967133 Force two-norm initial, final = 0.35319 4.92473e-12 Force max component initial, final = 0.31849 3.43743e-12 Final line search alpha, max atom move = 1 3.43743e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 81.46 Neigh | 0.061015 | 0.061015 | 0.061015 | 0.0 | 4.73 Comm | 0.048299 | 0.048299 | 0.048299 | 0.0 | 3.75 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.08 Other | | 0.1286 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48781 ave 48781 max 48781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48781 Ave neighs/atom = 420.526 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 : 1485752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485752 -125.63918 -125.63918 98.482964 -46.29372 51.077031 290.66558 -125.63918 0 1485800 -125.64195 -125.64195 -6.8217973 -10.194347 -3.5344043 -6.7366402 -125.64195 0 1485900 -125.64207 -125.64207 -0.36696708 0.35337607 -0.36877987 -1.0854974 -125.64207 0 1486000 -125.64207 -125.64207 0.23449127 0.44518596 0.051374766 0.20691308 -125.64207 0 1486100 -125.64207 -125.64207 0.1776582 0.31240751 -0.061175707 0.2817428 -125.64207 0 1486200 -125.64207 -125.64207 -0.014483759 -0.04030941 -0.01292561 0.0097837415 -125.64207 0 1486283 -125.64207 -125.64207 -0.0084931877 -0.0068201933 -0.01562488 -0.00303449 -125.64207 0 Loop time of 0.861029 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.639178088 -125.642073027 -125.642073027 Force two-norm initial, final = 0.754746 5.21119e-05 Force max component initial, final = 0.716819 3.85395e-05 Final line search alpha, max atom move = 1 3.85395e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64667 | 0.64667 | 0.64667 | 0.0 | 75.10 Neigh | 0.0958 | 0.0958 | 0.0958 | 0.0 | 11.13 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 3.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.0839 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 1486283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486283 -125.57604 -125.57604 133.12829 -50.579621 56.377135 393.58735 -125.57604 0 1486300 -125.58027 -125.58027 -114.58494 -49.7046 -175.09263 -118.95759 -125.58027 0 1486400 -125.58102 -125.58102 4.3718223 10.574158 2.5006597 0.040649034 -125.58102 0 1486500 -125.58105 -125.58105 -0.75730726 -1.1251616 0.89914222 -2.0459024 -125.58105 0 1486600 -125.58106 -125.58106 -0.37812749 -0.37969118 -0.94818895 0.19349766 -125.58106 0 1486700 -125.58106 -125.58106 -0.26028245 -0.18753552 -0.61101328 0.017701443 -125.58106 0 1486800 -125.58106 -125.58106 -0.024646263 -0.015716951 -0.040645593 -0.017576245 -125.58106 0 1486900 -125.58106 -125.58106 -0.0029555953 -0.014290138 0.023994521 -0.01857117 -125.58106 0 1487000 -125.58106 -125.58106 -0.0044116766 -0.0055780139 -0.0013239478 -0.006333068 -125.58106 0 1487100 -125.58106 -125.58106 -0.00021913971 0.00014926218 0.00017643969 -0.000983121 -125.58106 0 1487200 -125.58106 -125.58106 -4.4879601e-06 3.0353375e-05 3.9312753e-05 -8.3130008e-05 -125.58106 0 1487300 -125.58106 -125.58106 -1.5883637e-06 3.1398807e-05 -2.1335681e-05 -1.4828217e-05 -125.58106 0 1487308 -125.58106 -125.58106 -6.597017e-08 -5.5071673e-07 1.7008293e-06 -1.3480231e-06 -125.58106 0 Loop time of 1.5023 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.576035722 -125.581058877 -125.581058877 Force two-norm initial, final = 1.01257 7.28199e-09 Force max component initial, final = 0.970888 4.19667e-09 Final line search alpha, max atom move = 1 4.19667e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 77.78 Neigh | 0.13 | 0.13 | 0.13 | 0.0 | 8.65 Comm | 0.057828 | 0.057828 | 0.057828 | 0.0 | 3.85 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.07 Other | | 0.1447 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 Neighbor list builds = 126 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 : 1487308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487308 -125.50993 -125.50993 141.61936 -56.306456 55.786759 425.37778 -125.50993 0 1487400 -125.5157 -125.5157 -3.0054463 -4.1920068 -3.2961478 -1.5281841 -125.5157 0 1487500 -125.51574 -125.51574 -0.029975049 -0.24202171 0.16664903 -0.014552461 -125.51574 0 1487600 -125.51574 -125.51574 -0.61914106 -0.14063375 -0.90318426 -0.81360519 -125.51574 0 1487700 -125.51574 -125.51574 -0.0060451149 -0.0023506628 -0.011900205 -0.0038844773 -125.51574 0 1487800 -125.51574 -125.51574 -0.00068656477 0.0029936507 0.0016697793 -0.0067231243 -125.51574 0 1487900 -125.51574 -125.51574 8.6598114e-06 -1.0506175e-06 2.8886673e-06 2.4141384e-05 -125.51574 0 1488000 -125.51574 -125.51574 4.8573743e-09 -6.5548839e-10 -2.0880825e-08 3.6108436e-08 -125.51574 0 1488019 -125.51574 -125.51574 -1.296324e-09 -6.9263365e-09 -4.1951531e-09 7.2325175e-09 -125.51574 0 Loop time of 1.06375 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.50993051 -125.51573941 -125.51573941 Force two-norm initial, final = 1.09366 8.20515e-11 Force max component initial, final = 1.04968 2.24414e-11 Final line search alpha, max atom move = 1 2.24414e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81939 | 0.81939 | 0.81939 | 0.0 | 77.03 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 9.40 Comm | 0.040928 | 0.040928 | 0.040928 | 0.0 | 3.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.1024 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488019 -125.44745 -125.44745 142.44357 -48.012227 51.451141 423.89181 -125.44745 0 1488100 -125.45279 -125.45279 -18.420705 4.3535388 -35.418497 -24.197156 -125.45279 0 1488200 -125.45298 -125.45298 0.044760399 0.22235471 0.23422887 -0.32230239 -125.45298 0 1488300 -125.45298 -125.45298 0.13372397 0.90397976 -0.069138477 -0.43366938 -125.45298 0 1488400 -125.45298 -125.45298 -0.88092333 -0.71711224 -0.91699184 -1.0086659 -125.45298 0 1488500 -125.45298 -125.45298 0.0044415892 -0.0087959508 0.019404668 0.0027160504 -125.45298 0 1488599 -125.45298 -125.45298 -4.3331239e-05 -0.0024905682 0.0012609805 0.001099594 -125.45298 0 Loop time of 0.881945 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.447447164 -125.452984457 -125.452984457 Force two-norm initial, final = 1.08524 7.48642e-06 Force max component initial, final = 1.04641 6.15119e-06 Final line search alpha, max atom move = 1 6.15119e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64821 | 0.64821 | 0.64821 | 0.0 | 73.50 Neigh | 0.11829 | 0.11829 | 0.11829 | 0.0 | 13.41 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 3.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.07 Other | | 0.07956 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 123 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 : 1488599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488599 -125.39237 -125.39237 125.36961 -46.226561 44.369793 377.96559 -125.39237 0 1488600 -125.3926 -125.3926 -76.588277 -105.13864 -77.814012 -46.812177 -125.3926 0 1488700 -125.39678 -125.39678 -0.69062908 -1.4994185 0.11493045 -0.6873992 -125.39678 0 1488800 -125.39684 -125.39684 -0.54322745 0.18416955 0.46335359 -2.2772055 -125.39684 0 1488900 -125.39684 -125.39684 -0.093453646 -0.11879836 -0.055024154 -0.10653842 -125.39684 0 1489000 -125.39684 -125.39684 -0.0080209177 -0.010473895 0.014071273 -0.027660131 -125.39684 0 1489100 -125.39684 -125.39684 -0.0071821075 -0.022701584 -0.01591504 0.017070302 -125.39684 0 1489200 -125.39684 -125.39684 -0.00020108751 0.00012633808 0.00030160265 -0.0010312033 -125.39684 0 1489300 -125.39684 -125.39684 -0.0008964456 -0.0014426127 -0.00044300647 -0.00080371763 -125.39684 0 1489400 -125.39684 -125.39684 8.7647677e-09 1.8141636e-09 1.4635337e-08 9.8448022e-09 -125.39684 0 1489419 -125.39684 -125.39684 1.0597073e-09 -3.3648426e-09 4.0096401e-09 2.5343245e-09 -125.39684 0 Loop time of 1.1869 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 = -125.392365861 -125.396837897 -125.396837897 Force two-norm initial, final = 0.968662 8.8177e-11 Force max component initial, final = 0.933401 1.83903e-11 Final line search alpha, max atom move = 1 1.83903e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92006 | 0.92006 | 0.92006 | 0.0 | 77.52 Neigh | 0.10654 | 0.10654 | 0.10654 | 0.0 | 8.98 Comm | 0.045996 | 0.045996 | 0.045996 | 0.0 | 3.88 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1132 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 114 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 : 1489419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489419 -125.34613 -125.34613 106.4383 -38.883503 36.225425 321.97299 -125.34613 0 1489500 -125.34934 -125.34934 3.1176787 5.2634759 0.88972627 3.1998338 -125.34934 0 1489600 -125.34938 -125.34938 0.67863982 0.26064684 1.0708201 0.70445258 -125.34938 0 1489700 -125.34938 -125.34938 -0.80211237 -1.0469221 -0.52093279 -0.83848219 -125.34938 0 1489800 -125.34938 -125.34938 0.10647918 0.10478686 0.0939771 0.1206736 -125.34938 0 1489900 -125.34938 -125.34938 -0.012513892 0.030766647 -0.025234796 -0.043073528 -125.34938 0 1490000 -125.34938 -125.34938 -0.033633682 -0.026355359 -0.04239815 -0.032147536 -125.34938 0 1490100 -125.34938 -125.34938 -0.0019257908 -0.0016282201 -0.0013347067 -0.0028144454 -125.34938 0 1490200 -125.34938 -125.34938 0.00035655118 0.00058939381 0.00071121782 -0.00023095811 -125.34938 0 1490300 -125.34938 -125.34938 1.9830082e-06 -0.00033895036 -0.00028443367 0.00062933306 -125.34938 0 1490400 -125.34938 -125.34938 -0.00019079749 4.5104974e-05 -6.9297187e-05 -0.00054820026 -125.34938 0 1490500 -125.34938 -125.34938 -0.00018413457 0.00021166938 -0.00054685618 -0.00021721692 -125.34938 0 1490600 -125.34938 -125.34938 -1.9344381e-09 -2.8682639e-08 1.8380357e-08 4.4989672e-09 -125.34938 0 1490700 -125.34938 -125.34938 -1.3421633e-10 8.1158821e-10 3.8866935e-10 -1.6029066e-09 -125.34938 0 1490750 -125.34938 -125.34938 -1.4041229e-09 -1.2028216e-09 -1.3072227e-09 -1.7023246e-09 -125.34938 0 Loop time of 1.92217 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 = -125.346130318 -125.349378194 -125.349378194 Force two-norm initial, final = 0.824481 6.84599e-12 Force max component initial, final = 0.795409 4.20538e-12 Final line search alpha, max atom move = 1 4.20538e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5645 | 1.5645 | 1.5645 | 0.0 | 81.39 Neigh | 0.083977 | 0.083977 | 0.083977 | 0.0 | 4.37 Comm | 0.072844 | 0.072844 | 0.072844 | 0.0 | 3.79 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.02 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.07 Other | | 0.1991 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 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 : 1490750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490750 -125.30948 -125.30948 84.671111 -31.237208 28.439862 256.81068 -125.30948 0 1490800 -125.31145 -125.31145 -5.4876081 -15.985042 3.8257788 -4.3035609 -125.31145 0 1490900 -125.31156 -125.31156 0.59803737 0.047520541 1.3589475 0.38764401 -125.31156 0 1491000 -125.31156 -125.31156 0.016630634 0.12154985 0.1430921 -0.21475004 -125.31156 0 1491100 -125.31156 -125.31156 -0.0067791136 0.077542124 0.082754818 -0.18063428 -125.31156 0 1491200 -125.31156 -125.31156 -0.0088768751 -0.03439537 0.0081946247 -0.00042988001 -125.31156 0 1491300 -125.31156 -125.31156 -4.3279257e-05 -0.0091104047 0.0048342765 0.0041462905 -125.31156 0 1491400 -125.31156 -125.31156 -0.045543991 -0.074710027 -0.031522687 -0.030399258 -125.31156 0 1491500 -125.31156 -125.31156 -0.0027728836 0.0036357043 -0.0049753176 -0.0069790377 -125.31156 0 1491600 -125.31156 -125.31156 -5.100559e-05 0.00022147967 9.4311656e-05 -0.00046880809 -125.31156 0 1491700 -125.31156 -125.31156 -1.5314323e-07 -6.9749093e-08 -2.0214612e-08 -3.6946599e-07 -125.31156 0 1491770 -125.31156 -125.31156 -1.1085329e-08 -3.747428e-07 2.1705257e-07 1.2443424e-07 -125.31156 0 Loop time of 1.47563 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.309476489 -125.311561637 -125.311561637 Force two-norm initial, final = 0.657565 1.11562e-09 Force max component initial, final = 0.634629 9.26333e-10 Final line search alpha, max atom move = 1 9.26333e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 81.07 Neigh | 0.072009 | 0.072009 | 0.072009 | 0.0 | 4.88 Comm | 0.055177 | 0.055177 | 0.055177 | 0.0 | 3.74 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.07 Other | | 0.1509 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 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 : 1491770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491770 -125.28254 -125.28254 61.735358 -23.881401 20.395532 188.69194 -125.28254 0 1491800 -125.28359 -125.28359 0.51653077 11.778359 11.171019 -21.399786 -125.28359 0 1491900 -125.28367 -125.28367 6.9270161 9.7470257 -3.8341198 14.868142 -125.28367 0 1492000 -125.28368 -125.28368 0.13236392 0.19080568 -0.048277473 0.25456356 -125.28368 0 1492100 -125.28368 -125.28368 0.077837513 -0.18136848 0.18351061 0.23137041 -125.28368 0 1492200 -125.28368 -125.28368 0.0037437357 0.0019530783 0.0039633938 0.0053147351 -125.28368 0 1492300 -125.28368 -125.28368 5.167715e-05 0.00021923968 -0.00065998981 0.00059578158 -125.28368 0 1492400 -125.28368 -125.28368 1.7485433e-05 0.00013847303 0.00011191376 -0.00019793049 -125.28368 0 1492500 -125.28368 -125.28368 9.5020585e-06 9.5948367e-06 9.7070643e-06 9.2042746e-06 -125.28368 0 1492600 -125.28368 -125.28368 3.4545289e-09 8.0962797e-09 -9.4256526e-10 3.2098723e-09 -125.28368 0 1492615 -125.28368 -125.28368 9.2930309e-11 -2.5770994e-10 9.2706307e-10 -3.905622e-10 -125.28368 0 Loop time of 1.23865 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.282536825 -125.283679185 -125.283679185 Force two-norm initial, final = 0.483274 4.51663e-12 Force max component initial, final = 0.466414 2.29194e-12 Final line search alpha, max atom move = 1 2.29194e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9844 | 0.9844 | 0.9844 | 0.0 | 79.47 Neigh | 0.08223 | 0.08223 | 0.08223 | 0.0 | 6.64 Comm | 0.047227 | 0.047227 | 0.047227 | 0.0 | 3.81 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.07 Other | | 0.1237 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48669 ave 48669 max 48669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48669 Ave neighs/atom = 419.56 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 : 1492615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492615 -125.26545 -125.26545 39.518093 -17.832856 12.997017 123.39012 -125.26545 0 1492700 -125.26592 -125.26592 2.1884871 -2.5615799 3.7564005 5.3706407 -125.26592 0 1492800 -125.26593 -125.26593 0.081894154 0.095510675 -0.0033682788 0.15354007 -125.26593 0 1492900 -125.26593 -125.26593 0.16977114 0.31210513 0.28418063 -0.086972347 -125.26593 0 1493000 -125.26593 -125.26593 -0.058327453 -0.15487826 -0.028090088 0.0079859878 -125.26593 0 1493100 -125.26593 -125.26593 -0.0040185008 -0.0040968919 -0.0041277111 -0.0038308994 -125.26593 0 1493200 -125.26593 -125.26593 -0.0013540994 -0.0057802272 0.0082185966 -0.0065006676 -125.26593 0 1493300 -125.26593 -125.26593 -0.00043231222 -0.0010632164 -0.0011846058 0.00095088548 -125.26593 0 1493400 -125.26593 -125.26593 0.00012375291 0.00072188418 0.00044130968 -0.00079193514 -125.26593 0 1493500 -125.26593 -125.26593 5.3182445e-08 1.1847944e-06 -8.1472968e-07 -2.1051742e-07 -125.26593 0 1493564 -125.26593 -125.26593 -3.3665412e-08 -7.1089958e-08 -1.4330629e-08 -1.557565e-08 -125.26593 0 Loop time of 1.34111 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 = -125.265454309 -125.265926806 -125.265926806 Force two-norm initial, final = 0.316289 1.9414e-10 Force max component initial, final = 0.305058 1.75781e-10 Final line search alpha, max atom move = 1 1.75781e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 81.18 Neigh | 0.065062 | 0.065062 | 0.065062 | 0.0 | 4.85 Comm | 0.050548 | 0.050548 | 0.050548 | 0.0 | 3.77 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.07 Other | | 0.1356 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48637 ave 48637 max 48637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48637 Ave neighs/atom = 419.284 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 : 1493564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493564 -125.25811 -125.25811 17.326455 -5.0320271 4.6218479 52.389545 -125.25811 0 1493600 -125.2582 -125.2582 3.7482455 3.5800689 5.0959992 2.5686685 -125.2582 0 1493700 -125.2582 -125.2582 -0.46367642 0.099712764 -0.49414059 -0.99660144 -125.2582 0 1493800 -125.2582 -125.2582 -0.032393023 -0.06234448 -0.059757326 0.024922736 -125.2582 0 1493900 -125.2582 -125.2582 -0.067843674 -0.0059371574 -0.19142562 -0.0061682408 -125.2582 0 1494000 -125.2582 -125.2582 0.00080039451 0.0011579029 0.011313742 -0.010070462 -125.2582 0 1494100 -125.2582 -125.2582 1.1332172e-06 -2.280511e-07 1.4093605e-05 -1.0465902e-05 -125.2582 0 1494200 -125.2582 -125.2582 -3.5980496e-08 -6.8372392e-08 -1.5863291e-07 1.1906382e-07 -125.2582 0 1494219 -125.2582 -125.2582 7.1326212e-08 4.7272297e-08 1.5602747e-07 1.0678867e-08 -125.2582 0 Loop time of 0.920235 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.258111764 -125.258202331 -125.258202331 Force two-norm initial, final = 0.133475 4.06417e-10 Force max component initial, final = 0.129539 3.85816e-10 Final line search alpha, max atom move = 1 3.85816e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75893 | 0.75893 | 0.75893 | 0.0 | 82.47 Neigh | 0.031407 | 0.031407 | 0.031407 | 0.0 | 3.41 Comm | 0.034261 | 0.034261 | 0.034261 | 0.0 | 3.72 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.08 Other | | 0.09469 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 1494219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494219 -125.26046 -125.26046 -7.2107229 1.0839927 -4.718407 -17.997754 -125.26046 0 1494300 -125.26047 -125.26047 -0.16243734 -0.89884464 0.46331802 -0.0517854 -125.26047 0 1494400 -125.26047 -125.26047 0.13108135 0.21290742 0.15412618 0.026210447 -125.26047 0 1494500 -125.26047 -125.26047 -0.0060438299 -0.014553143 -0.001745493 -0.0018328541 -125.26047 0 1494600 -125.26047 -125.26047 -7.6183347e-05 -0.00010459026 -6.4236856e-05 -5.9722921e-05 -125.26047 0 1494700 -125.26047 -125.26047 8.546979e-07 5.2183398e-06 4.7039885e-06 -7.3582346e-06 -125.26047 0 1494776 -125.26047 -125.26047 -1.7364483e-09 -2.1932635e-09 -1.5694179e-09 -1.4466634e-09 -125.26047 0 Loop time of 0.796234 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.260459596 -125.260467992 -125.260467992 Force two-norm initial, final = 0.0467448 9.77282e-12 Force max component initial, final = 0.0445041 5.42328e-12 Final line search alpha, max atom move = 1 5.42328e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66368 | 0.66368 | 0.66368 | 0.0 | 83.35 Neigh | 0.017855 | 0.017855 | 0.017855 | 0.0 | 2.24 Comm | 0.029309 | 0.029309 | 0.029309 | 0.0 | 3.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.08468 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 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 : 1494776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494776 -125.27256 -125.27256 -25.453529 11.716547 -8.773887 -79.303248 -125.27256 0 1494800 -125.27275 -125.27275 -10.021191 -19.540052 0.35533689 -10.878858 -125.27275 0 1494900 -125.27277 -125.27277 -0.41770611 -0.76497786 0.21819274 -0.70633322 -125.27277 0 1495000 -125.27277 -125.27277 -0.011115781 0.76265371 -0.18086823 -0.61513282 -125.27277 0 1495100 -125.27277 -125.27277 -0.20302482 0.26336543 -0.2985006 -0.57393931 -125.27277 0 1495200 -125.27277 -125.27277 -0.014810221 0.0052859661 -0.018174908 -0.031541721 -125.27277 0 1495300 -125.27277 -125.27277 0.00016252298 -0.0001248777 0.00070711199 -9.4665348e-05 -125.27277 0 1495400 -125.27277 -125.27277 -1.6331889e-05 -3.4524578e-05 -9.6978213e-06 -4.7732676e-06 -125.27277 0 1495401 -125.27277 -125.27277 4.5323071e-06 -2.6452048e-06 5.5656671e-06 1.0676459e-05 -125.27277 0 Loop time of 0.878207 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.272557025 -125.272770174 -125.272770174 Force two-norm initial, final = 0.203663 3.18916e-08 Force max component initial, final = 0.196093 2.63998e-08 Final line search alpha, max atom move = 1 2.63998e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71811 | 0.71811 | 0.71811 | 0.0 | 81.77 Neigh | 0.036641 | 0.036641 | 0.036641 | 0.0 | 4.17 Comm | 0.033119 | 0.033119 | 0.033119 | 0.0 | 3.77 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.08 Other | | 0.08949 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 1495401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495401 -125.2944 -125.2944 -47.561448 18.640006 -15.515546 -145.80881 -125.2944 0 1495500 -125.29509 -125.29509 3.0192037 6.0940176 -0.75942143 3.7230148 -125.29509 0 1495600 -125.29511 -125.29511 -0.076500972 -1.0870363 0.40215387 0.45537947 -125.29511 0 1495700 -125.29511 -125.29511 -0.10989559 -0.39523065 -0.17806064 0.24360451 -125.29511 0 1495800 -125.29511 -125.29511 0.11845624 0.26731174 0.056001737 0.032055246 -125.29511 0 1495900 -125.29511 -125.29511 0.11167152 0.092792261 0.19198784 0.050234451 -125.29511 0 1496000 -125.29511 -125.29511 0.075196906 0.13425067 0.085400075 0.0059399769 -125.29511 0 1496100 -125.29511 -125.29511 0.040794231 0.021537174 0.057303296 0.043542222 -125.29511 0 1496200 -125.29511 -125.29511 -0.035178976 -0.027113431 -0.023581809 -0.054841687 -125.29511 0 1496300 -125.29511 -125.29511 -0.0023479805 -0.00061411062 0.0095463018 -0.015976133 -125.29511 0 1496400 -125.29511 -125.29511 -0.0024210879 -0.0022548901 -0.0046052252 -0.00040314849 -125.29511 0 1496500 -125.29511 -125.29511 -9.3614234e-05 0.00055218379 -0.00079048119 -4.2545303e-05 -125.29511 0 1496600 -125.29511 -125.29511 -3.8689104e-09 2.3530837e-09 -2.4990327e-09 -1.1460782e-08 -125.29511 0 1496700 -125.29511 -125.29511 -1.6897982e-09 -8.8198319e-10 -1.5391504e-09 -2.6482612e-09 -125.29511 0 1496798 -125.29511 -125.29511 3.405634e-11 -3.4464278e-09 8.6279958e-10 2.6857972e-09 -125.29511 0 Loop time of 1.95227 on 1 procs for 1397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.294400844 -125.295108637 -125.295108637 Force two-norm initial, final = 0.372991 1.15956e-11 Force max component initial, final = 0.360512 8.51977e-12 Final line search alpha, max atom move = 1 8.51977e-12 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 80.41 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 5.82 Comm | 0.073694 | 0.073694 | 0.073694 | 0.0 | 3.77 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.02 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.07 Other | | 0.1933 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496798 -125.32602 -125.32602 -66.01617 24.923586 -21.566649 -201.40545 -125.32602 0 1496800 -125.32609 -125.32609 -21.58004 -30.114002 -28.710534 -5.9155848 -125.32609 0 1496900 -125.32744 -125.32744 -3.714236 -2.2005445 -10.202831 1.2606677 -125.32744 0 1497000 -125.32745 -125.32745 -0.26285741 -0.97700523 0.1808874 0.0075455986 -125.32745 0 1497100 -125.32745 -125.32745 -0.0050354733 0.1664549 -0.05337799 -0.12818333 -125.32745 0 1497200 -125.32745 -125.32745 0.0024832625 -0.0079729471 0.0053762938 0.010046441 -125.32745 0 1497256 -125.32745 -125.32745 -0.00050336982 -0.00025081768 -0.0010328323 -0.00022645947 -125.32745 0 Loop time of 0.707922 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.326016566 -125.327453795 -125.327453795 Force two-norm initial, final = 0.515586 5.83952e-06 Force max component initial, final = 0.497896 2.55277e-06 Final line search alpha, max atom move = 1 2.55277e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53217 | 0.53217 | 0.53217 | 0.0 | 75.17 Neigh | 0.079608 | 0.079608 | 0.079608 | 0.0 | 11.25 Comm | 0.028331 | 0.028331 | 0.028331 | 0.0 | 4.00 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.07 Other | | 0.06722 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 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 : 1497256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497256 -125.36728 -125.36728 -85.38378 29.090943 -28.297143 -256.94514 -125.36728 0 1497300 -125.36954 -125.36954 4.7917604 4.3423598 -8.4834101 18.516332 -125.36954 0 1497400 -125.36967 -125.36967 0.32177714 -1.4062272 7.5135474 -5.1419888 -125.36967 0 1497500 -125.36968 -125.36968 -0.11045493 0.22991718 0.28897596 -0.85025793 -125.36968 0 1497600 -125.36968 -125.36968 0.15207416 -0.51842887 0.23985055 0.73480079 -125.36968 0 1497700 -125.36968 -125.36968 0.071855836 0.021275441 0.007978288 0.18631378 -125.36968 0 1497800 -125.36968 -125.36968 0.00094125704 0.042176103 -0.0089219201 -0.030430412 -125.36968 0 1497900 -125.36968 -125.36968 0.0013678151 0.0093171863 -0.01315341 0.007939669 -125.36968 0 1498000 -125.36968 -125.36968 -7.9730375e-05 -0.00090503768 0.0014413922 -0.00077554561 -125.36968 0 1498100 -125.36968 -125.36968 -4.0592425e-07 -8.6363315e-07 3.2060818e-07 -6.7474778e-07 -125.36968 0 1498200 -125.36968 -125.36968 -5.1496862e-09 -5.9072614e-08 1.8563101e-08 2.5060454e-08 -125.36968 0 1498255 -125.36968 -125.36968 9.900207e-10 -2.6403201e-09 4.9577756e-09 6.5260666e-10 -125.36968 0 Loop time of 1.46808 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.367279661 -125.369676095 -125.369676095 Force two-norm initial, final = 0.65725 1.73977e-11 Force max component initial, final = 0.635057 1.22504e-11 Final line search alpha, max atom move = 1 1.22504e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 78.05 Neigh | 0.12189 | 0.12189 | 0.12189 | 0.0 | 8.30 Comm | 0.056557 | 0.056557 | 0.056557 | 0.0 | 3.85 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.07 Other | | 0.1426 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498255 -125.41777 -125.41777 -99.601059 37.958944 -32.554488 -304.20763 -125.41777 0 1498300 -125.42096 -125.42096 15.354896 28.330552 -2.9106893 20.644824 -125.42096 0 1498400 -125.42121 -125.42121 0.21841101 4.6800493 -0.70747515 -3.3173412 -125.42121 0 1498500 -125.42122 -125.42122 0.97896917 1.1660298 0.44153776 1.3293399 -125.42122 0 1498600 -125.42122 -125.42122 0.25316064 0.19013783 0.32038647 0.24895763 -125.42122 0 1498700 -125.42122 -125.42122 0.071758475 0.056145667 0.11949248 0.039637275 -125.42122 0 1498800 -125.42122 -125.42122 -0.0045140694 -0.0047445971 -0.0057215013 -0.0030761099 -125.42122 0 1498900 -125.42122 -125.42122 -0.0011149821 -0.001073678 -0.0017345547 -0.00053671373 -125.42122 0 1499000 -125.42122 -125.42122 5.5380717e-05 0.00012800414 0.00024265212 -0.0002045141 -125.42122 0 1499100 -125.42122 -125.42122 1.3255132e-07 -3.5435095e-07 -4.4483709e-07 1.196842e-06 -125.42122 0 1499187 -125.42122 -125.42122 7.5972365e-10 2.2568685e-10 1.1631927e-09 8.9029144e-10 -125.42122 0 Loop time of 1.38736 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.417770895 -125.42122205 -125.42122205 Force two-norm initial, final = 0.779083 5.28608e-12 Force max component initial, final = 0.751656 2.87325e-12 Final line search alpha, max atom move = 1 2.87325e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.0616 | 1.0616 | 0.0 | 76.52 Neigh | 0.13836 | 0.13836 | 0.13836 | 0.0 | 9.97 Comm | 0.053992 | 0.053992 | 0.053992 | 0.0 | 3.89 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.07 Other | | 0.1322 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48714 ave 48714 max 48714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48714 Ave neighs/atom = 419.948 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499187 -125.47621 -125.47621 -113.78573 41.492437 -38.890333 -343.95931 -125.47621 0 1499200 -125.47984 -125.47984 -9.5545023 -9.6875912 -9.6923699 -9.2835459 -125.47984 0 1499300 -125.48068 -125.48068 1.4006969 4.7655657 -0.38991799 -0.17355713 -125.48068 0 1499400 -125.48069 -125.48069 -0.024813143 -0.013657263 -0.022551023 -0.038231144 -125.48069 0 1499500 -125.48069 -125.48069 0.0097183227 -0.0095492847 0.052656063 -0.01395181 -125.48069 0 1499600 -125.48069 -125.48069 -0.00037037911 -0.00026390339 6.8740035e-05 -0.00091597397 -125.48069 0 1499700 -125.48069 -125.48069 -4.2858112e-05 -2.3605906e-05 -5.1840582e-05 -5.3127848e-05 -125.48069 0 1499800 -125.48069 -125.48069 1.9385688e-09 4.3221252e-09 2.3481543e-09 -8.5457313e-10 -125.48069 0 1499900 -125.48069 -125.48069 -6.0624777e-09 -9.4789026e-10 -5.4230689e-09 -1.1816474e-08 -125.48069 0 1499925 -125.48069 -125.48069 -1.8696238e-10 4.2471786e-10 -5.3832057e-10 -4.4728444e-10 -125.48069 0 Loop time of 1.11306 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.476205444 -125.480690797 -125.480690797 Force two-norm initial, final = 0.880929 3.0839e-12 Force max component initial, final = 0.849597 1.32925e-12 Final line search alpha, max atom move = 1 1.32925e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86539 | 0.86539 | 0.86539 | 0.0 | 77.75 Neigh | 0.093625 | 0.093625 | 0.093625 | 0.0 | 8.41 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 3.87 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.07 Other | | 0.11 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48722 ave 48722 max 48722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48722 Ave neighs/atom = 420.017 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 : 1499925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499925 -125.5401 -125.5401 -124.47637 42.129749 -45.939887 -369.61898 -125.5401 0 1500000 -125.54519 -125.54519 7.8670677 10.842552 -1.8057676 14.564419 -125.54519 0 1500100 -125.54529 -125.54529 -0.29779619 -0.73141882 -0.52982676 0.36785702 -125.54529 0 1500200 -125.54529 -125.54529 -0.22742702 -0.45062954 -0.018575851 -0.21307568 -125.54529 0 1500300 -125.54529 -125.54529 0.080489705 0.011574411 -0.0074878287 0.23738253 -125.54529 0 1500400 -125.54529 -125.54529 0.10392782 0.06151868 0.16154631 0.088718456 -125.54529 0 1500500 -125.54529 -125.54529 0.016741436 0.096200278 -0.021562902 -0.024413068 -125.54529 0 1500600 -125.54529 -125.54529 0.063230732 0.046695538 0.08111626 0.061880398 -125.54529 0 1500700 -125.54529 -125.54529 0.00035615514 0.011813181 0.0027108821 -0.013455597 -125.54529 0 1500800 -125.54529 -125.54529 -2.4500986e-06 0.00019767506 -4.200998e-05 -0.00016301538 -125.54529 0 1500900 -125.54529 -125.54529 4.7928835e-07 9.7003235e-07 5.6852992e-06 -5.2174665e-06 -125.54529 0 1501000 -125.54529 -125.54529 -7.7243145e-08 -1.9781071e-07 -1.8732274e-08 -1.5186454e-08 -125.54529 0 1501049 -125.54529 -125.54529 3.3775417e-09 2.4510939e-09 5.1266518e-09 2.5548794e-09 -125.54529 0 Loop time of 1.64412 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.540095919 -125.545293918 -125.545293918 Force two-norm initial, final = 0.94675 1.74686e-11 Force max component initial, final = 0.912637 1.26542e-11 Final line search alpha, max atom move = 1 1.26542e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3024 | 1.3024 | 1.3024 | 0.0 | 79.22 Neigh | 0.1129 | 0.1129 | 0.1129 | 0.0 | 6.87 Comm | 0.062848 | 0.062848 | 0.062848 | 0.0 | 3.82 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.07 Other | | 0.1645 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 116 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 : 1501049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501049 -125.6047 -125.6047 -120.95811 44.431581 -47.849813 -359.45609 -125.6047 0 1501100 -125.60946 -125.60946 15.013373 29.757964 -0.15149424 15.43365 -125.60946 0 1501200 -125.60975 -125.60975 6.2500853 15.292922 -4.105824 7.563158 -125.60975 0 1501300 -125.60977 -125.60977 -0.035139292 -0.052667301 -0.1806161 0.12786552 -125.60977 0 1501400 -125.60977 -125.60977 0.098628049 0.048101843 0.13075185 0.11703046 -125.60977 0 1501500 -125.60977 -125.60977 -0.0096155949 0.019249717 0.0056754006 -0.053771903 -125.60977 0 1501600 -125.60977 -125.60977 -0.010669264 0.01187452 0.063178024 -0.10706034 -125.60977 0 1501700 -125.60977 -125.60977 -0.12061617 -0.10285946 -0.17432051 -0.084668527 -125.60977 0 1501800 -125.60977 -125.60977 -0.00069643486 0.028274878 -0.022126314 -0.0082378681 -125.60977 0 1501900 -125.60977 -125.60977 1.1110178e-05 0.00073563048 -0.00062045622 -8.1843733e-05 -125.60977 0 1502000 -125.60977 -125.60977 1.8192564e-05 2.6430803e-05 2.7070674e-05 1.0762137e-06 -125.60977 0 1502084 -125.60977 -125.60977 1.3801708e-06 6.474373e-07 2.188549e-06 1.3045259e-06 -125.60977 0 Loop time of 1.51936 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 = -125.604703561 -125.609767443 -125.609767443 Force two-norm initial, final = 0.923178 6.53179e-09 Force max component initial, final = 0.887194 5.40009e-09 Final line search alpha, max atom move = 1 5.40009e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 77.75 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 8.48 Comm | 0.059136 | 0.059136 | 0.059136 | 0.0 | 3.89 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.08 Other | | 0.1486 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 146 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 : 1502084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502084 -125.66202 -125.66202 -108.03885 40.605839 -48.797405 -315.92498 -125.66202 0 1502100 -125.66518 -125.66518 -42.759125 -44.462776 -59.539812 -24.274788 -125.66518 0 1502200 -125.66584 -125.66584 13.984255 23.501205 4.1422569 14.309303 -125.66584 0 1502300 -125.66588 -125.66588 -0.50716929 0.030721398 -1.5371788 -0.015050425 -125.66588 0 1502400 -125.66588 -125.66588 0.092873311 -0.12203321 0.21135244 0.18930071 -125.66588 0 1502500 -125.66588 -125.66588 0.076305224 0.03078256 0.15882796 0.039305156 -125.66588 0 1502600 -125.66588 -125.66588 -0.002013518 -0.01382372 0.011409849 -0.0036266825 -125.66588 0 1502636 -125.66588 -125.66588 -0.00028251852 -0.00034267546 -0.00022605954 -0.00027882056 -125.66588 0 Loop time of 0.89202 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.662023803 -125.665882211 -125.665882211 Force two-norm initial, final = 0.813765 2.22881e-06 Force max component initial, final = 0.77946 8.45057e-07 Final line search alpha, max atom move = 1 8.45057e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6573 | 0.6573 | 0.6573 | 0.0 | 73.69 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 12.71 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 4.03 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.08467 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48872 ave 48872 max 48872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48872 Ave neighs/atom = 421.31 Neighbor list builds = 120 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 : 1502636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502636 -125.70129 -125.70129 -71.151209 37.522047 -42.345293 -208.63038 -125.70129 0 1502700 -125.70292 -125.70292 -2.4784448 -3.2566902 -0.25426105 -3.9243832 -125.70292 0 1502800 -125.70299 -125.70299 0.49432795 0.26914351 0.064997537 1.1488428 -125.70299 0 1502900 -125.70299 -125.70299 0.16661302 0.18237297 0.10831035 0.20915574 -125.70299 0 1503000 -125.70299 -125.70299 0.077521483 -0.17878819 0.42400593 -0.012653292 -125.70299 0 1503100 -125.70299 -125.70299 0.019085331 -0.022948456 0.03905107 0.041153378 -125.70299 0 1503200 -125.70299 -125.70299 0.001897431 -0.0061029007 -0.0042610939 0.016056288 -125.70299 0 1503300 -125.70299 -125.70299 0.00013604634 0.00012395737 6.5760619e-05 0.00021842103 -125.70299 0 1503400 -125.70299 -125.70299 2.9364511e-07 2.8733788e-07 3.1995399e-07 2.7364345e-07 -125.70299 0 1503495 -125.70299 -125.70299 7.4935651e-10 5.4406299e-10 8.6551543e-10 8.3849112e-10 -125.70299 0 Loop time of 1.23741 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.701288614 -125.702993268 -125.702993268 Force two-norm initial, final = 0.545906 4.38106e-12 Force max component initial, final = 0.514575 2.13449e-12 Final line search alpha, max atom move = 1 2.13449e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98087 | 0.98087 | 0.98087 | 0.0 | 79.27 Neigh | 0.084611 | 0.084611 | 0.084611 | 0.0 | 6.84 Comm | 0.047643 | 0.047643 | 0.047643 | 0.0 | 3.85 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.07 Other | | 0.1232 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48880 ave 48880 max 48880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48880 Ave neighs/atom = 421.379 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503495 -125.71111 -125.71111 -14.325156 31.714704 -27.585103 -47.10507 -125.71111 0 1503500 -125.71116 -125.71116 -39.311162 -1.8691759 -70.941534 -45.122775 -125.71116 0 1503600 -125.7112 -125.7112 0.042597753 -1.0269642 0.72091608 0.43384141 -125.7112 0 1503700 -125.7112 -125.7112 -0.034184062 0.45394703 -0.54821931 -0.0082799006 -125.7112 0 1503800 -125.7112 -125.7112 -0.19161993 -0.18964602 0.23124329 -0.61645706 -125.7112 0 1503900 -125.7112 -125.7112 -0.051817542 -0.06024188 0.17948209 -0.27469283 -125.7112 0 1504000 -125.7112 -125.7112 -0.023889119 0.054207584 -0.0031532549 -0.12272169 -125.7112 0 1504100 -125.7112 -125.7112 -0.010182017 -0.0028240527 0.013060535 -0.040782532 -125.7112 0 1504200 -125.7112 -125.7112 -0.00013223793 0.0014611662 -0.00076497049 -0.0010929095 -125.7112 0 1504300 -125.7112 -125.7112 -0.00048246569 -0.00046642057 -0.00071913441 -0.00026184207 -125.7112 0 1504400 -125.7112 -125.7112 -1.4862884e-06 -3.8410515e-06 -2.2900262e-06 1.6722125e-06 -125.7112 0 1504500 -125.7112 -125.7112 2.6872027e-07 2.7770861e-07 3.4037979e-07 1.8807242e-07 -125.7112 0 1504600 -125.7112 -125.7112 -6.648852e-09 -6.4627732e-09 -9.2384019e-09 -4.2453809e-09 -125.7112 0 1504700 -125.7112 -125.7112 2.2823656e-09 5.6591798e-09 -3.5634142e-09 4.7513313e-09 -125.7112 0 1504744 -125.7112 -125.7112 5.8907967e-09 5.8419644e-09 9.2998331e-09 2.5305925e-09 -125.7112 0 Loop time of 1.76296 on 1 procs for 1249 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 = -125.711110594 -125.711203916 -125.711203916 Force two-norm initial, final = 0.158103 2.80022e-11 Force max component initial, final = 0.116158 2.29332e-11 Final line search alpha, max atom move = 1 2.29332e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 83.83 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 1.50 Comm | 0.066665 | 0.066665 | 0.066665 | 0.0 | 3.78 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.08 Other | | 0.1903 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 421.448 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 : 1504744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504744 -125.68593 -125.68593 50.647788 18.440109 -10.729874 144.23313 -125.68593 0 1504800 -125.68664 -125.68664 5.8462395 -1.4683174 12.911749 6.0952867 -125.68664 0 1504900 -125.68667 -125.68667 -0.055483174 -0.10755095 0.26428932 -0.32318789 -125.68667 0 1505000 -125.68667 -125.68667 -0.33279133 -0.55527924 -0.46855712 0.025462358 -125.68667 0 1505100 -125.68667 -125.68667 0.011906334 0.057871273 0.05409674 -0.07624901 -125.68667 0 1505200 -125.68667 -125.68667 0.00069973763 -0.0063769566 0.013852472 -0.0053763025 -125.68667 0 1505296 -125.68667 -125.68667 0.00011300327 -0.00011904092 0.00055565284 -9.7602113e-05 -125.68667 0 Loop time of 0.800271 on 1 procs for 552 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 = -125.685926545 -125.68666801 -125.68666801 Force two-norm initial, final = 0.368656 1.60294e-06 Force max component initial, final = 0.355657 1.37036e-06 Final line search alpha, max atom move = 1 1.37036e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62101 | 0.62101 | 0.62101 | 0.0 | 77.60 Neigh | 0.070252 | 0.070252 | 0.070252 | 0.0 | 8.78 Comm | 0.031475 | 0.031475 | 0.031475 | 0.0 | 3.93 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.07 Other | | 0.07686 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48872 ave 48872 max 48872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48872 Ave neighs/atom = 421.31 Neighbor list builds = 74 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 : 1505296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505296 -125.63068 -125.63068 112.52594 5.3899598 7.1262391 325.06162 -125.63068 0 1505300 -125.63122 -125.63122 -165.70292 -287.02264 -307.44951 97.363382 -125.63122 0 1505400 -125.63422 -125.63422 -2.296589 -1.3055244 -3.4098182 -2.1744244 -125.63422 0 1505500 -125.63425 -125.63425 -0.065766505 -0.63583894 0.17580968 0.26272975 -125.63425 0 1505600 -125.63425 -125.63425 -0.53133491 -1.0635386 -0.50461514 -0.025850992 -125.63425 0 1505700 -125.63425 -125.63425 -0.004559523 0.04077368 -0.070195803 0.015743554 -125.63425 0 1505800 -125.63425 -125.63425 0.013001477 -0.019840773 0.04183689 0.017008315 -125.63425 0 1505900 -125.63425 -125.63425 0.012621026 -0.0001126837 0.02384445 0.014131312 -125.63425 0 1506000 -125.63425 -125.63425 0.0023850662 0.085130773 -0.05381755 -0.024158024 -125.63425 0 1506100 -125.63425 -125.63425 3.6560441e-05 0.00089278576 -0.00051591256 -0.00026719188 -125.63425 0 1506200 -125.63425 -125.63425 4.0113757e-05 1.1786661e-05 6.2464232e-05 4.6090377e-05 -125.63425 0 1506300 -125.63425 -125.63425 -1.3665219e-08 7.1388368e-07 -1.3200179e-06 5.6513857e-07 -125.63425 0 1506400 -125.63425 -125.63425 1.5909217e-09 2.1504846e-09 2.3255217e-09 2.9675877e-10 -125.63425 0 1506444 -125.63425 -125.63425 1.9063518e-09 2.9282892e-09 2.7099047e-09 8.0861529e-11 -125.63425 0 Loop time of 1.64603 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.630683766 -125.63424963 -125.63424963 Force two-norm initial, final = 0.822556 1.0947e-11 Force max component initial, final = 0.801658 7.22442e-12 Final line search alpha, max atom move = 1 7.22442e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 80.76 Neigh | 0.085015 | 0.085015 | 0.085015 | 0.0 | 5.16 Comm | 0.06248 | 0.06248 | 0.06248 | 0.0 | 3.80 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.07 Other | | 0.1677 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506444 -125.5579 -125.5579 152.75064 -14.251478 19.755777 452.74763 -125.5579 0 1506500 -125.56419 -125.56419 -40.271599 -44.031224 -60.994239 -15.789335 -125.56419 0 1506600 -125.56446 -125.56446 1.4866685 0.62446796 0.45786802 3.3776696 -125.56446 0 1506700 -125.56447 -125.56447 -0.17927737 0.14940668 -0.63277558 -0.054463221 -125.56447 0 1506800 -125.56447 -125.56447 0.10350825 0.15951569 -0.18148136 0.33249042 -125.56447 0 1506900 -125.56447 -125.56447 0.00095119732 -0.00026097324 -0.001473074 0.0045876392 -125.56447 0 1507000 -125.56447 -125.56447 0.0001315826 -0.00014485561 -0.00022171775 0.00076132114 -125.56447 0 1507100 -125.56447 -125.56447 -7.1292822e-06 -3.3967917e-07 -9.7766653e-06 -1.1271502e-05 -125.56447 0 1507200 -125.56447 -125.56447 -2.2841698e-06 -5.8766538e-07 -3.3530746e-06 -2.9117694e-06 -125.56447 0 1507300 -125.56447 -125.56447 -5.0726646e-09 -1.1194903e-08 -5.2999006e-10 -3.4931007e-09 -125.56447 0 1507381 -125.56447 -125.56447 -1.9979317e-09 -4.0530799e-09 -2.0505538e-10 -1.7356598e-09 -125.56447 0 Loop time of 1.34957 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 = -125.557901977 -125.564466348 -125.564466348 Force two-norm initial, final = 1.14651 1.09353e-11 Force max component initial, final = 1.11688 1.00038e-11 Final line search alpha, max atom move = 1 1.00038e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 78.69 Neigh | 0.10179 | 0.10179 | 0.10179 | 0.0 | 7.54 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 3.86 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.07 Other | | 0.1325 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48736 ave 48736 max 48736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48736 Ave neighs/atom = 420.138 Neighbor list builds = 109 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 : 1507381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507381 -125.47981 -125.47981 172.60056 -21.685343 26.816576 512.67044 -125.47981 0 1507400 -125.48677 -125.48677 -16.781327 -15.470567 -22.575208 -12.298207 -125.48677 0 1507500 -125.48794 -125.48794 -2.2972326 -2.3331023 -3.0628009 -1.4957946 -125.48794 0 1507600 -125.48796 -125.48796 0.37089064 0.14589563 0.55154118 0.4152351 -125.48796 0 1507700 -125.48796 -125.48796 -0.072734418 0.02119764 0.26841416 -0.50781506 -125.48796 0 1507800 -125.48796 -125.48796 -0.012937489 -0.019963273 -0.02400537 0.0051561751 -125.48796 0 1507900 -125.48796 -125.48796 0.028772973 0.10051778 -0.015754534 0.0015556741 -125.48796 0 1507915 -125.48796 -125.48796 -0.0056115726 0.0018550773 -0.010664852 -0.0080249435 -125.48796 0 Loop time of 0.850642 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.479807296 -125.487963017 -125.487963017 Force two-norm initial, final = 1.29911 4.39283e-05 Force max component initial, final = 1.26521 2.633e-05 Final line search alpha, max atom move = 1 2.633e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62472 | 0.62472 | 0.62472 | 0.0 | 73.44 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 13.05 Comm | 0.034256 | 0.034256 | 0.034256 | 0.0 | 4.03 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.07 Other | | 0.07991 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 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 : 1507915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507915 -125.40451 -125.40451 170.35335 -32.293127 28.428685 514.92448 -125.40451 0 1508000 -125.41249 -125.41249 0.70797994 0.44170924 2.2075016 -0.525271 -125.41249 0 1508100 -125.41261 -125.41261 -0.059292191 -0.16397716 0.91442446 -0.92832387 -125.41261 0 1508200 -125.41262 -125.41262 0.10692413 0.076816768 0.12859895 0.11535668 -125.41262 0 1508300 -125.41262 -125.41262 -0.0060454509 -0.012793334 -0.018094135 0.012751117 -125.41262 0 1508400 -125.41262 -125.41262 0.0018780582 0.010041076 -0.0081990837 0.0037921827 -125.41262 0 1508500 -125.41262 -125.41262 1.4087671e-07 2.8328745e-06 -8.1905708e-07 -1.5911873e-06 -125.41262 0 1508600 -125.41262 -125.41262 3.6975585e-08 2.5498559e-08 9.3238772e-08 -7.8105745e-09 -125.41262 0 1508700 -125.41262 -125.41262 3.7574542e-09 9.3335881e-09 6.4788204e-10 1.2908923e-09 -125.41262 0 1508709 -125.41262 -125.41262 -1.4383066e-08 -9.4622005e-10 -3.6038627e-08 -6.1643519e-09 -125.41262 0 Loop time of 1.19092 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.404510926 -125.41261717 -125.41261717 Force two-norm initial, final = 1.30637 9.10772e-11 Force max component initial, final = 1.27135 8.9016e-11 Final line search alpha, max atom move = 1 8.9016e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92093 | 0.92093 | 0.92093 | 0.0 | 77.33 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 8.99 Comm | 0.046127 | 0.046127 | 0.046127 | 0.0 | 3.87 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.07 Other | | 0.1158 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 Neighbor list builds = 115 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 : 1508709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508709 -125.44636 -125.44636 -69.913481 -15.175854 17.002637 -211.56723 -125.44636 0 1508800 -125.44799 -125.44799 -0.62727471 -0.58275669 -0.65118493 -0.6478825 -125.44799 0 1508900 -125.44799 -125.44799 -0.54753208 -1.7038467 0.50434028 -0.44308978 -125.44799 0 1509000 -125.44799 -125.44799 0.015229753 -0.053923413 -0.06164876 0.16126143 -125.44799 0 1509100 -125.44799 -125.44799 -0.00096394801 -0.00085477291 -0.00084863871 -0.0011884324 -125.44799 0 1509200 -125.44799 -125.44799 -3.7910215e-07 -5.9813597e-06 -7.731511e-06 1.2575564e-05 -125.44799 0 1509300 -125.44799 -125.44799 3.5241574e-08 3.1867676e-08 3.4259614e-08 3.9597431e-08 -125.44799 0 1509400 -125.44799 -125.44799 6.1818867e-09 1.4233596e-08 3.5231587e-09 7.8890539e-10 -125.44799 0 1509500 -125.44799 -125.44799 -1.9666111e-09 -4.9978867e-09 1.0021718e-09 -1.9041184e-09 -125.44799 0 1509546 -125.44799 -125.44799 -8.5019737e-12 -1.3825397e-10 -2.9739314e-09 3.0866794e-09 -125.44799 0 Loop time of 1.18447 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.446360873 -125.447991883 -125.447991883 Force two-norm initial, final = 0.537901 1.11618e-11 Force max component initial, final = 0.522607 7.62478e-12 Final line search alpha, max atom move = 1 7.62478e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96588 | 0.96588 | 0.96588 | 0.0 | 81.55 Neigh | 0.054599 | 0.054599 | 0.054599 | 0.0 | 4.61 Comm | 0.043834 | 0.043834 | 0.043834 | 0.0 | 3.70 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.08 Other | | 0.119 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1509546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509546 -125.37273 -125.37273 155.43661 -40.727792 34.912294 472.12532 -125.37273 0 1509600 -125.37932 -125.37932 3.4106973 1.324402 9.1168955 -0.20920548 -125.37932 0 1509700 -125.37953 -125.37953 -0.93450709 -2.020706 -1.1599795 0.37716422 -125.37953 0 1509800 -125.37954 -125.37954 0.080892412 0.020474778 0.25866646 -0.036464001 -125.37954 0 1509900 -125.37954 -125.37954 -0.013278102 -0.014535365 -0.011364096 -0.013934845 -125.37954 0 1510000 -125.37954 -125.37954 0.0070436054 0.0058249466 0.0077765893 0.0075292803 -125.37954 0 1510100 -125.37954 -125.37954 -1.6888019e-06 -2.1983879e-05 -5.0292697e-05 6.7210171e-05 -125.37954 0 1510143 -125.37954 -125.37954 1.3845112e-05 1.972363e-05 3.689977e-06 1.8121729e-05 -125.37954 0 Loop time of 0.914164 on 1 procs for 597 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 = -125.372727976 -125.379538753 -125.379538753 Force two-norm initial, final = 1.20082 9.73471e-08 Force max component initial, final = 1.16597 4.87361e-08 Final line search alpha, max atom move = 1 4.87361e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68593 | 0.68593 | 0.68593 | 0.0 | 75.03 Neigh | 0.10803 | 0.10803 | 0.10803 | 0.0 | 11.82 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 3.88 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.08399 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 1510143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510143 -125.31349 -125.31349 136.57854 -40.702389 30.034248 420.40376 -125.31349 0 1510200 -125.31863 -125.31863 -4.4988892 -4.3159067 -24.248004 15.067243 -125.31863 0 1510300 -125.3189 -125.3189 -6.1677245 -3.1534099 -9.6910732 -5.6586903 -125.3189 0 1510400 -125.31892 -125.31892 0.21186551 0.460844 0.062806722 0.11194579 -125.31892 0 1510500 -125.31892 -125.31892 -0.016418655 -0.18841426 0.06004811 0.079110181 -125.31892 0 1510600 -125.31892 -125.31892 0.014648852 -0.033281087 0.0012262821 0.076001359 -125.31892 0 1510700 -125.31892 -125.31892 0.015562482 0.0038491891 0.021053706 0.021784552 -125.31892 0 1510800 -125.31892 -125.31892 -1.2533051e-05 0.00033704357 -0.00089961141 0.00052496869 -125.31892 0 1510900 -125.31892 -125.31892 -0.00022581527 -0.00023795784 -0.00021635981 -0.00022312815 -125.31892 0 1511000 -125.31892 -125.31892 -7.6274395e-10 -1.4008852e-08 -1.0311977e-08 2.2032597e-08 -125.31892 0 1511016 -125.31892 -125.31892 5.3135941e-09 3.473483e-09 6.8741883e-09 5.593111e-09 -125.31892 0 Loop time of 1.28298 on 1 procs for 873 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 = -125.313492869 -125.318917973 -125.318917973 Force two-norm initial, final = 1.07033 2.43727e-11 Force max component initial, final = 1.0387 1.69901e-11 Final line search alpha, max atom move = 1 1.69901e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98946 | 0.98946 | 0.98946 | 0.0 | 77.12 Neigh | 0.123 | 0.123 | 0.123 | 0.0 | 9.59 Comm | 0.048847 | 0.048847 | 0.048847 | 0.0 | 3.81 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.07 Other | | 0.1206 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511016 -125.26358 -125.26358 117.63961 -34.032451 25.732477 361.21881 -125.26358 0 1511100 -125.2675 -125.2675 5.905227 -11.895899 14.301029 15.310551 -125.2675 0 1511200 -125.26758 -125.26758 -0.015782722 0.031375064 -0.073588747 -0.0051344834 -125.26758 0 1511300 -125.26758 -125.26758 0.29927903 0.63936793 0.28484083 -0.026371675 -125.26758 0 1511400 -125.26758 -125.26758 0.12605149 -0.047793735 0.093811103 0.3321371 -125.26758 0 1511500 -125.26758 -125.26758 0.0104445 0.013789276 0.0082518965 0.0092923272 -125.26758 0 1511600 -125.26758 -125.26758 0.00022496833 -0.00019708006 -0.00011848326 0.00099046831 -125.26758 0 1511700 -125.26758 -125.26758 2.2566837e-07 -2.3227642e-06 4.2305108e-06 -1.2307415e-06 -125.26758 0 1511800 -125.26758 -125.26758 4.5496941e-09 7.7469977e-09 1.9734709e-09 3.9286137e-09 -125.26758 0 1511900 -125.26758 -125.26758 5.7770504e-09 3.5972065e-09 1.1264355e-08 2.4695901e-09 -125.26758 0 1511921 -125.26758 -125.26758 -2.0186962e-09 -7.4234243e-10 -3.5709095e-09 -1.7428367e-09 -125.26758 0 Loop time of 1.35404 on 1 procs for 905 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 = -125.263582495 -125.267576867 -125.267576867 Force two-norm initial, final = 0.919165 1.25036e-11 Force max component initial, final = 0.892824 8.82902e-12 Final line search alpha, max atom move = 1 8.82902e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 77.50 Neigh | 0.12068 | 0.12068 | 0.12068 | 0.0 | 8.91 Comm | 0.052593 | 0.052593 | 0.052593 | 0.0 | 3.88 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.1302 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511921 -125.2234 -125.2234 95.038902 -29.986292 20.331587 294.77141 -125.2234 0 1512000 -125.226 -125.226 -0.98880917 -0.99394434 -1.0146492 -0.95783398 -125.226 0 1512100 -125.22606 -125.22606 -0.040059264 0.60460119 -0.26516164 -0.45961734 -125.22606 0 1512200 -125.22606 -125.22606 -0.62714806 0.06897996 -1.2900591 -0.66036502 -125.22606 0 1512300 -125.22606 -125.22606 -0.018780249 -0.56071813 0.51960865 -0.015231266 -125.22606 0 1512400 -125.22606 -125.22606 -0.0063947328 -0.0056128925 -0.013651974 8.0667948e-05 -125.22606 0 1512500 -125.22606 -125.22606 -0.0058290622 -0.010256699 -0.0030550104 -0.0041754774 -125.22606 0 1512600 -125.22606 -125.22606 -9.5815689e-05 -4.7792845e-05 -0.00023279505 -6.8591695e-06 -125.22606 0 1512700 -125.22606 -125.22606 -7.243109e-09 -8.4861191e-10 -2.1315556e-08 4.3484079e-10 -125.22606 0 1512781 -125.22606 -125.22606 -4.2348411e-09 -1.0290511e-08 1.6636647e-09 -4.077677e-09 -125.22606 0 Loop time of 1.24032 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 = -125.223404854 -125.226064397 -125.226064397 Force two-norm initial, final = 0.750307 3.10157e-11 Force max component initial, final = 0.728846 2.54525e-11 Final line search alpha, max atom move = 1 2.54525e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 81.44 Neigh | 0.055191 | 0.055191 | 0.055191 | 0.0 | 4.45 Comm | 0.046537 | 0.046537 | 0.046537 | 0.0 | 3.75 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.08 Other | | 0.1273 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 1512781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512781 -125.1929 -125.1929 70.956983 -24.689404 14.835402 222.72495 -125.1929 0 1512800 -125.19423 -125.19423 -57.729367 -66.916456 -38.770398 -67.501247 -125.19423 0 1512900 -125.19445 -125.19445 -0.61474479 -3.9711265 -0.49793959 2.6248317 -125.19445 0 1513000 -125.19446 -125.19446 0.83587845 0.14199503 1.3690915 0.99654877 -125.19446 0 1513100 -125.19446 -125.19446 -0.17134538 -0.57879592 -0.031088801 0.095848583 -125.19446 0 1513200 -125.19446 -125.19446 0.11377461 0.13354212 0.087528119 0.12025361 -125.19446 0 1513300 -125.19446 -125.19446 0.00053678473 0.00048669262 0.00059338914 0.00053027243 -125.19446 0 1513397 -125.19446 -125.19446 -1.3719422e-05 -1.511183e-05 -1.947918e-05 -6.5672553e-06 -125.19446 0 Loop time of 0.909482 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 = -125.192904803 -125.194456507 -125.194456507 Force two-norm initial, final = 0.56749 7.76714e-08 Force max component initial, final = 0.550868 4.8188e-08 Final line search alpha, max atom move = 1 4.8188e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70807 | 0.70807 | 0.70807 | 0.0 | 77.85 Neigh | 0.078938 | 0.078938 | 0.078938 | 0.0 | 8.68 Comm | 0.034721 | 0.034721 | 0.034721 | 0.0 | 3.82 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.08 Other | | 0.08689 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 1513397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513397 -125.1719 -125.1719 47.672541 -19.684412 10.148634 152.5534 -125.1719 0 1513400 -125.17196 -125.17196 35.638857 19.118641 12.497165 75.300765 -125.17196 0 1513500 -125.17264 -125.17264 -5.075857 -8.1864675 -7.4024408 0.36133719 -125.17264 0 1513600 -125.17264 -125.17264 0.1120815 0.1320783 0.05190013 0.15226606 -125.17264 0 1513700 -125.17264 -125.17264 -0.043034453 0.042761886 -0.017570592 -0.15429465 -125.17264 0 1513800 -125.17264 -125.17264 0.01241185 0.058076428 -0.037374518 0.016533641 -125.17264 0 1513900 -125.17264 -125.17264 0.04440185 -0.24360094 0.3114809 0.065325593 -125.17264 0 1514000 -125.17264 -125.17264 0.019947055 -0.0034100282 0.045364165 0.017887028 -125.17264 0 1514100 -125.17264 -125.17264 0.00039288385 0.00051375469 0.0016494138 -0.00098451694 -125.17264 0 1514200 -125.17264 -125.17264 -3.9240295e-06 -1.1007299e-05 -3.812594e-05 3.736115e-05 -125.17264 0 1514300 -125.17264 -125.17264 8.1902577e-06 1.0572213e-05 6.8253275e-06 7.1732325e-06 -125.17264 0 1514346 -125.17264 -125.17264 -7.4486892e-08 -3.6554761e-07 4.8191645e-07 -3.3982951e-07 -125.17264 0 Loop time of 1.32409 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.171897319 -125.172638907 -125.172638907 Force two-norm initial, final = 0.389533 1.71934e-09 Force max component initial, final = 0.377397 1.19237e-09 Final line search alpha, max atom move = 1 1.19237e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 81.91 Neigh | 0.056275 | 0.056275 | 0.056275 | 0.0 | 4.25 Comm | 0.048818 | 0.048818 | 0.048818 | 0.0 | 3.69 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.07 Other | | 0.1333 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514346 -125.16028 -125.16028 28.646951 -6.9833119 6.3865372 86.537629 -125.16028 0 1514400 -125.1605 -125.1605 2.7502684 2.9752199 6.0018909 -0.72630554 -125.1605 0 1514500 -125.16051 -125.16051 -0.052551035 -0.15710702 0.11212079 -0.11266687 -125.16051 0 1514600 -125.16051 -125.16051 -0.033709102 -0.11331729 0.082518033 -0.070328052 -125.16051 0 1514700 -125.16051 -125.16051 0.0009805772 0.0014375234 0.0003301991 0.0011740091 -125.16051 0 1514800 -125.16051 -125.16051 -0.00014221044 -0.00059835466 0.00031921701 -0.00014749366 -125.16051 0 1514869 -125.16051 -125.16051 2.8008839e-07 7.6551783e-08 4.1312884e-07 3.5058456e-07 -125.16051 0 Loop time of 0.743292 on 1 procs for 523 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 = -125.160277157 -125.160512941 -125.160512941 Force two-norm initial, final = 0.219854 1.42203e-09 Force max component initial, final = 0.214117 1.02228e-09 Final line search alpha, max atom move = 1 1.02228e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59703 | 0.59703 | 0.59703 | 0.0 | 80.32 Neigh | 0.044703 | 0.044703 | 0.044703 | 0.0 | 6.01 Comm | 0.027619 | 0.027619 | 0.027619 | 0.0 | 3.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.07326 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 1514869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514869 -125.15791 -125.15791 4.5164921 -3.4993551 0.82849162 16.22034 -125.15791 0 1514900 -125.15791 -125.15791 0.9192544 0.44652753 1.192046 1.1191897 -125.15791 0 1515000 -125.15792 -125.15792 0.031758283 -0.13066774 -0.06752151 0.2934641 -125.15792 0 1515100 -125.15792 -125.15792 -0.026763951 -0.019224689 -0.03913624 -0.021930925 -125.15792 0 1515200 -125.15792 -125.15792 0.002473519 0.01717682 0.028724595 -0.038480857 -125.15792 0 1515300 -125.15792 -125.15792 0.0036661971 0.0051764893 0.0058046924 1.7409646e-05 -125.15792 0 1515400 -125.15792 -125.15792 0.0036845428 0.0056744004 0.0059547185 -0.00057549034 -125.15792 0 1515500 -125.15792 -125.15792 0.0042969314 0.0062282192 0.0063779388 0.00028463623 -125.15792 0 1515600 -125.15792 -125.15792 -0.00097030577 -0.0030349446 0.0033727475 -0.0032487201 -125.15792 0 1515700 -125.15792 -125.15792 0.0043154462 0.0019742457 -0.00034555037 0.011317643 -125.15792 0 1515800 -125.15792 -125.15792 1.0865084e-07 1.6190828e-06 -1.1940661e-06 -9.9064255e-08 -125.15792 0 1515841 -125.15792 -125.15792 3.3480387e-09 9.277518e-09 -1.0168478e-08 1.0935076e-08 -125.15792 0 Loop time of 1.29377 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 = -125.157905454 -125.157915412 -125.157915412 Force two-norm initial, final = 0.0421365 4.94925e-11 Force max component initial, final = 0.0401371 2.70587e-11 Final line search alpha, max atom move = 1 2.70587e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 84.97 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 1.14 Comm | 0.046019 | 0.046019 | 0.046019 | 0.0 | 3.56 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.08 Other | | 0.1325 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 1515841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515841 -125.16485 -125.16485 -13.359029 8.0274059 -2.2203255 -45.884166 -125.16485 0 1515900 -125.16492 -125.16492 -0.23189332 1.0421497 -1.2635403 -0.47428934 -125.16492 0 1516000 -125.16492 -125.16492 -0.0021426328 -0.006066982 0.0055287797 -0.005889696 -125.16492 0 1516100 -125.16492 -125.16492 -0.00072327441 0.010646909 0.0037181716 -0.016534904 -125.16492 0 1516151 -125.16492 -125.16492 -3.162758e-05 7.5504619e-05 -0.00010327706 -6.7110297e-05 -125.16492 0 Loop time of 0.43285 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.164847023 -125.164918563 -125.164918563 Force two-norm initial, final = 0.11787 6.00913e-07 Force max component initial, final = 0.113542 2.55552e-07 Final line search alpha, max atom move = 1 2.55552e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34892 | 0.34892 | 0.34892 | 0.0 | 80.61 Neigh | 0.025355 | 0.025355 | 0.025355 | 0.0 | 5.86 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.67 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.07 Other | | 0.0423 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 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 : 1516151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516151 -125.18107 -125.18107 -34.765561 13.169642 -7.3710737 -110.09525 -125.18107 0 1516200 -125.18146 -125.18146 -2.5624401 -0.55855315 -3.8182702 -3.3104971 -125.18146 0 1516300 -125.18148 -125.18148 -0.45329573 -1.0763628 -0.021034995 -0.26248936 -125.18148 0 1516400 -125.18148 -125.18148 -0.023888957 -0.014265809 -0.028199873 -0.02920119 -125.18148 0 1516500 -125.18148 -125.18148 -0.0025940961 -0.036605593 0.018176117 0.010647188 -125.18148 0 1516600 -125.18148 -125.18148 0.00026461212 -0.0076494026 0.004873899 0.00356934 -125.18148 0 1516700 -125.18148 -125.18148 -0.0024682081 -0.00080971621 -0.0024404718 -0.0041544363 -125.18148 0 1516744 -125.18148 -125.18148 -0.00056373983 0.00076211916 0.0035130506 -0.0059663893 -125.18148 0 Loop time of 0.860056 on 1 procs for 593 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 = -125.18106885 -125.181480233 -125.181480233 Force two-norm initial, final = 0.28077 1.73559e-05 Force max component initial, final = 0.272421 1.47634e-05 Final line search alpha, max atom move = 1 1.47634e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67361 | 0.67361 | 0.67361 | 0.0 | 78.32 Neigh | 0.072017 | 0.072017 | 0.072017 | 0.0 | 8.37 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.07 Other | | 0.08141 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48551 ave 48551 max 48551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48551 Ave neighs/atom = 418.543 Neighbor list builds = 76 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 : 1516744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516744 -125.2067 -125.2067 -54.883484 18.314897 -11.524253 -171.4411 -125.2067 0 1516800 -125.20767 -125.20767 -2.8783594 -5.9590016 0.10285946 -2.7789361 -125.20767 0 1516900 -125.20772 -125.20772 -1.1974204 -0.58668456 -0.68468644 -2.3208903 -125.20772 0 1517000 -125.20772 -125.20772 -0.036804857 -0.066892786 0.043479286 -0.087001069 -125.20772 0 1517100 -125.20772 -125.20772 -0.00071591128 -0.013586546 0.0077221014 0.0037167111 -125.20772 0 1517200 -125.20772 -125.20772 -1.0083354e-05 -1.3383112e-05 -7.1939637e-06 -9.672986e-06 -125.20772 0 1517282 -125.20772 -125.20772 -5.4042949e-07 -1.2903768e-06 2.3086094e-07 -5.6177256e-07 -125.20772 0 Loop time of 0.833089 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.206699913 -125.207718213 -125.207718213 Force two-norm initial, final = 0.436641 4.99971e-09 Force max component initial, final = 0.424166 3.19188e-09 Final line search alpha, max atom move = 1 3.19188e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63757 | 0.63757 | 0.63757 | 0.0 | 76.53 Neigh | 0.082025 | 0.082025 | 0.082025 | 0.0 | 9.85 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 3.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.08012 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 1517282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517282 -125.24192 -125.24192 -75.321553 23.022351 -16.738671 -232.24834 -125.24192 0 1517300 -125.24353 -125.24353 -0.043503974 -4.0788063 -4.0921464 8.0404408 -125.24353 0 1517400 -125.24378 -125.24378 -22.490663 -6.7059516 -38.797636 -21.968402 -125.24378 0 1517500 -125.24381 -125.24381 0.74293497 0.061229445 0.93572421 1.2318513 -125.24381 0 1517600 -125.24381 -125.24381 0.32489554 0.21201747 0.72695521 0.035713931 -125.24381 0 1517700 -125.24381 -125.24381 -0.026193065 -0.050319101 -0.01085303 -0.017407065 -125.24381 0 1517800 -125.24381 -125.24381 0.010287263 0.003735939 0.022487858 0.0046379933 -125.24381 0 1517900 -125.24381 -125.24381 -0.0033888582 0.016894633 0.050384706 -0.077445913 -125.24381 0 1518000 -125.24381 -125.24381 -0.065440783 -0.12104391 -0.022730602 -0.052547834 -125.24381 0 1518090 -125.24381 -125.24381 5.2035325e-05 -0.00088562062 -0.0013090871 0.0023508137 -125.24381 0 Loop time of 1.26917 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 = -125.241920254 -125.243810004 -125.243810004 Force two-norm initial, final = 0.591097 7.15943e-06 Force max component initial, final = 0.574501 5.81511e-06 Final line search alpha, max atom move = 1 5.81511e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93192 | 0.93192 | 0.93192 | 0.0 | 73.43 Neigh | 0.16991 | 0.16991 | 0.16991 | 0.0 | 13.39 Comm | 0.050499 | 0.050499 | 0.050499 | 0.0 | 3.98 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.07 Other | | 0.1158 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 174 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518090 -125.28683 -125.28683 -94.191936 26.839332 -20.528726 -288.88641 -125.28683 0 1518100 -125.28898 -125.28898 -195.51208 -125.72906 -137.97176 -322.83541 -125.28898 0 1518200 -125.28979 -125.28979 -4.1074886 -5.7027094 -8.9043197 2.2845633 -125.28979 0 1518300 -125.28982 -125.28982 1.5724793 0.92074227 2.3431819 1.4535136 -125.28982 0 1518400 -125.28982 -125.28982 -0.064790112 -0.081604623 -0.034103336 -0.078662377 -125.28982 0 1518500 -125.28982 -125.28982 0.01788276 0.052749663 0.010383968 -0.0094853495 -125.28982 0 1518600 -125.28982 -125.28982 -9.2775408e-05 -9.0323857e-05 -0.00011042047 -7.7581893e-05 -125.28982 0 1518700 -125.28982 -125.28982 9.4613057e-07 1.4419211e-06 1.0801574e-06 3.1631321e-07 -125.28982 0 1518800 -125.28982 -125.28982 -6.669019e-10 -4.4850362e-10 1.0088439e-10 -1.6530865e-09 -125.28982 0 1518900 -125.28982 -125.28982 1.8639902e-10 9.2619945e-10 -1.3082609e-08 1.2715607e-08 -125.28982 0 1518919 -125.28982 -125.28982 3.0154594e-09 1.4029637e-09 2.5990918e-09 5.0443227e-09 -125.28982 0 Loop time of 1.25641 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.286832271 -125.289821352 -125.289821352 Force two-norm initial, final = 0.73477 1.54908e-11 Force max component initial, final = 0.714417 1.24747e-11 Final line search alpha, max atom move = 1 1.24747e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95725 | 0.95725 | 0.95725 | 0.0 | 76.19 Neigh | 0.13337 | 0.13337 | 0.13337 | 0.0 | 10.62 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 3.82 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.07 Other | | 0.1168 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518919 -125.34131 -125.34131 -109.72553 31.34475 -23.437853 -337.08349 -125.34131 0 1519000 -125.34538 -125.34538 -1.5218287 -6.6589387 -3.097477 5.1909296 -125.34538 0 1519100 -125.3455 -125.3455 0.2208565 0.34799448 -0.04269554 0.35727057 -125.3455 0 1519200 -125.3455 -125.3455 0.26688866 0.39580591 0.44551528 -0.040655199 -125.3455 0 1519300 -125.3455 -125.3455 0.13221508 0.033570498 0.13432098 0.22875377 -125.3455 0 1519400 -125.3455 -125.3455 0.0020322241 0.0032586806 0.0011477977 0.0016901939 -125.3455 0 1519439 -125.3455 -125.3455 -0.00064016997 -0.00022239129 -0.00040340624 -0.0012947124 -125.3455 0 Loop time of 0.832063 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.341307434 -125.34550471 -125.34550471 Force two-norm initial, final = 0.857574 1.01188e-05 Force max component initial, final = 0.833337 3.20084e-06 Final line search alpha, max atom move = 1 3.20084e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58517 | 0.58517 | 0.58517 | 0.0 | 70.33 Neigh | 0.14237 | 0.14237 | 0.14237 | 0.0 | 17.11 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 3.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.07062 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519439 -125.40444 -125.40444 -124.33862 32.645673 -26.628289 -379.03326 -125.40444 0 1519500 -125.4097 -125.4097 -1.8469303 -0.065423136 1.9021256 -7.3774933 -125.4097 0 1519600 -125.40986 -125.40986 -0.3373628 -0.99680882 0.36628308 -0.38156268 -125.40986 0 1519700 -125.40986 -125.40986 0.15779622 0.39887105 -0.25183493 0.32635255 -125.40986 0 1519800 -125.40987 -125.40987 -0.37065774 2.452348 -0.61931475 -2.9450065 -125.40987 0 1519900 -125.40987 -125.40987 0.12399694 0.093673153 0.15608115 0.12223651 -125.40987 0 1520000 -125.40987 -125.40987 0.022019387 0.072776141 -0.011986027 0.0052680472 -125.40987 0 1520100 -125.40987 -125.40987 0.01306287 -0.047224321 0.02232799 0.06408494 -125.40987 0 1520200 -125.40987 -125.40987 -0.0085370667 -0.0097728817 -0.0010259849 -0.014812334 -125.40987 0 1520300 -125.40987 -125.40987 -7.9913854e-05 -0.00010012905 -0.0013598748 0.0012202623 -125.40987 0 1520400 -125.40987 -125.40987 0.0002396502 0.00021422483 0.0001834438 0.00032128197 -125.40987 0 1520500 -125.40987 -125.40987 6.1572398e-06 1.7875786e-05 -4.4891899e-06 5.0851235e-06 -125.40987 0 1520600 -125.40987 -125.40987 7.6016435e-08 1.5112427e-07 -1.7631364e-08 9.4556405e-08 -125.40987 0 1520662 -125.40987 -125.40987 -1.2005504e-09 -2.0707932e-08 -7.2737472e-09 2.4380028e-08 -125.40987 0 Loop time of 1.73167 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.404435457 -125.409865624 -125.409865624 Force two-norm initial, final = 0.963843 8.14459e-11 Force max component initial, final = 0.936693 6.02515e-11 Final line search alpha, max atom move = 1 6.02515e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 80.47 Neigh | 0.10439 | 0.10439 | 0.10439 | 0.0 | 6.03 Comm | 0.063904 | 0.063904 | 0.063904 | 0.0 | 3.69 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.07 Other | | 0.1682 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 Neighbor list builds = 112 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 : 1520662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520662 -125.47445 -125.47445 -134.63918 31.548506 -29.789417 -405.67662 -125.47445 0 1520700 -125.4804 -125.4804 -2.9476869 2.9956381 -2.386733 -9.4519656 -125.4804 0 1520800 -125.48081 -125.48081 -3.1900209 -7.0190035 3.9375929 -6.4886521 -125.48081 0 1520900 -125.48082 -125.48082 -0.01897549 0.80827543 -0.88064381 0.015441919 -125.48082 0 1521000 -125.48082 -125.48082 -0.34386627 -0.41606953 0.026941594 -0.64247088 -125.48082 0 1521100 -125.48083 -125.48083 0.054765877 0.073965602 0.060951774 0.029380254 -125.48083 0 1521200 -125.48083 -125.48083 0.083485972 0.14055274 0.071212097 0.03869308 -125.48083 0 1521300 -125.48083 -125.48083 0.046817717 0.066463649 0.045555933 0.028433569 -125.48083 0 1521400 -125.48083 -125.48083 0.0078919789 -0.012420857 0.00061353461 0.035483259 -125.48083 0 1521500 -125.48083 -125.48083 0.00016927343 0.00058654469 0.0010148026 -0.001093527 -125.48083 0 1521600 -125.48083 -125.48083 1.2283787e-05 -5.0472049e-05 -1.7034197e-05 0.00010435761 -125.48083 0 1521655 -125.48083 -125.48083 -3.5393616e-07 -2.853025e-06 -3.6897428e-07 2.1601907e-06 -125.48083 0 Loop time of 1.49698 on 1 procs for 993 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 = -125.474447225 -125.480825177 -125.480825177 Force two-norm initial, final = 1.03136 9.3173e-09 Force max component initial, final = 1.00211 7.04369e-09 Final line search alpha, max atom move = 1 7.04369e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 77.39 Neigh | 0.13763 | 0.13763 | 0.13763 | 0.0 | 9.19 Comm | 0.056738 | 0.056738 | 0.056738 | 0.0 | 3.79 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.07 Other | | 0.1427 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48693 ave 48693 max 48693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48693 Ave neighs/atom = 419.767 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521655 -125.54747 -125.54747 -135.60561 29.167019 -27.452113 -408.53173 -125.54747 0 1521700 -125.5538 -125.5538 5.2495927 -10.610051 22.118537 4.2402925 -125.5538 0 1521800 -125.55407 -125.55407 -1.575473 0.48724558 -3.4102102 -1.8034546 -125.55407 0 1521900 -125.55408 -125.55408 0.010930601 0.10654979 0.57933641 -0.6530944 -125.55408 0 1522000 -125.55408 -125.55408 0.22838577 0.36194646 1.0060189 -0.68280801 -125.55408 0 1522100 -125.55408 -125.55408 -0.13063453 -0.18861731 -0.096916335 -0.10636996 -125.55408 0 1522200 -125.55408 -125.55408 0.0011405626 0.0021468195 0.0033766848 -0.0021018165 -125.55408 0 1522300 -125.55408 -125.55408 -2.5547759e-05 -0.00039379178 -0.00043847605 0.00075562455 -125.55408 0 1522351 -125.55408 -125.55408 -0.0014179463 4.9044767e-05 -0.0013195566 -0.002983327 -125.55408 0 Loop time of 1.06217 on 1 procs for 696 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 = -125.547468848 -125.554077351 -125.554077351 Force two-norm initial, final = 1.03793 8.97611e-06 Force max component initial, final = 1.00871 7.36664e-06 Final line search alpha, max atom move = 1 7.36664e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80424 | 0.80424 | 0.80424 | 0.0 | 75.72 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 11.04 Comm | 0.040737 | 0.040737 | 0.040737 | 0.0 | 3.84 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.07 Other | | 0.09896 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 120 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 : 1522351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522351 -125.61678 -125.61678 -126.36846 22.844348 -25.649663 -376.30008 -125.61678 0 1522400 -125.62222 -125.62222 5.812359 7.5003014 5.3807903 4.5559855 -125.62222 0 1522500 -125.62241 -125.62241 -2.1550009 -1.282758 -2.2359603 -2.9462844 -125.62241 0 1522600 -125.62242 -125.62242 -0.27035501 0.054705633 -0.26867744 -0.59709322 -125.62242 0 1522700 -125.62242 -125.62242 0.26368287 0.32016159 0.53529982 -0.06441279 -125.62242 0 1522800 -125.62242 -125.62242 0.0055806299 0.02108238 -0.0046811606 0.00034067005 -125.62242 0 1522900 -125.62242 -125.62242 0.0073155301 0.0055573707 0.030482779 -0.014093559 -125.62242 0 1523000 -125.62242 -125.62242 -0.0008431212 0.003792993 0.0027855234 -0.00910788 -125.62242 0 1523100 -125.62242 -125.62242 -0.0018236255 -0.0013235986 -0.00081281781 -0.00333446 -125.62242 0 1523200 -125.62242 -125.62242 5.6316093e-07 6.0274679e-07 6.3134464e-07 4.5539134e-07 -125.62242 0 1523285 -125.62242 -125.62242 8.1151469e-09 -2.7931138e-08 2.2280873e-08 2.9995706e-08 -125.62242 0 Loop time of 1.39213 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.616776954 -125.622421542 -125.622421542 Force two-norm initial, final = 0.955587 1.1655e-10 Force max component initial, final = 0.92872 7.40359e-11 Final line search alpha, max atom move = 1 7.40359e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 78.56 Neigh | 0.11122 | 0.11122 | 0.11122 | 0.0 | 7.99 Comm | 0.052252 | 0.052252 | 0.052252 | 0.0 | 3.75 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.07 Other | | 0.1338 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48829 Ave neighs/atom = 420.94 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523285 -125.67227 -125.67227 -101.70625 10.305102 -18.608059 -296.81579 -125.67227 0 1523300 -125.67504 -125.67504 -12.546798 -6.2200111 -5.4120732 -26.008311 -125.67504 0 1523400 -125.67569 -125.67569 2.3159024 -0.77623279 -1.5412529 9.2651927 -125.67569 0 1523500 -125.67571 -125.67571 -0.23027935 -0.11317102 -0.17909514 -0.3985719 -125.67571 0 1523600 -125.67571 -125.67571 0.0058430656 -0.0555316 -0.0077132877 0.080774085 -125.67571 0 1523700 -125.67571 -125.67571 -0.00023763644 -0.0034261806 -0.0020850688 0.0047983401 -125.67571 0 1523800 -125.67571 -125.67571 -6.2930965e-06 -6.6071903e-06 -3.3556575e-06 -8.9164418e-06 -125.67571 0 1523829 -125.67571 -125.67571 1.0283289e-06 1.5059025e-05 -8.454566e-06 -3.519472e-06 -125.67571 0 Loop time of 0.868073 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.67227113 -125.675710634 -125.675710634 Force two-norm initial, final = 0.752342 4.81466e-08 Force max component initial, final = 0.732263 3.71362e-08 Final line search alpha, max atom move = 1 3.71362e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61948 | 0.61948 | 0.61948 | 0.0 | 71.36 Neigh | 0.13731 | 0.13731 | 0.13731 | 0.0 | 15.82 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 4.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.0758 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523829 -125.70215 -125.70215 -53.106497 -0.52539982 -4.7412222 -154.05287 -125.70215 0 1523900 -125.70303 -125.70303 5.2882355 2.3824684 -6.0756655 19.557904 -125.70303 0 1524000 -125.70306 -125.70306 -0.14023527 -0.091731829 -0.28334239 -0.045631595 -125.70306 0 1524100 -125.70306 -125.70306 0.20370711 0.2457867 0.18653821 0.1787964 -125.70306 0 1524200 -125.70306 -125.70306 -5.5529495e-05 0.0012417359 -0.0016803422 0.00027201785 -125.70306 0 1524300 -125.70306 -125.70306 -5.31408e-08 -3.1878231e-08 -8.1744064e-07 6.8989647e-07 -125.70306 0 1524400 -125.70306 -125.70306 1.224767e-08 1.2791864e-08 1.3042093e-08 1.0909053e-08 -125.70306 0 1524407 -125.70306 -125.70306 -1.8843147e-08 -4.2817733e-08 -3.0450326e-08 1.6738618e-08 -125.70306 0 Loop time of 0.874567 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.702147529 -125.703061215 -125.703061215 Force two-norm initial, final = 0.389911 1.4831e-10 Force max component initial, final = 0.379944 1.05581e-10 Final line search alpha, max atom move = 1 1.05581e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66037 | 0.66037 | 0.66037 | 0.0 | 75.51 Neigh | 0.098771 | 0.098771 | 0.098771 | 0.0 | 11.29 Comm | 0.034157 | 0.034157 | 0.034157 | 0.0 | 3.91 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.07 Other | | 0.08056 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 1524407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524407 -125.69807 -125.69807 10.276071 -12.182592 13.316273 29.694532 -125.69807 0 1524500 -125.6981 -125.6981 0.1348641 0.1511184 0.06522743 0.18824647 -125.6981 0 1524600 -125.6981 -125.6981 -0.040789373 -0.020652992 -0.037811447 -0.063903681 -125.6981 0 1524700 -125.6981 -125.6981 0.00087137152 -0.0027183224 0.0014529898 0.0038794471 -125.6981 0 1524800 -125.6981 -125.6981 -0.0014843638 -0.0030175048 -0.002028579 0.00059299245 -125.6981 0 1524900 -125.6981 -125.6981 -1.8475513e-07 2.7857128e-07 -7.8003762e-07 -5.2799054e-08 -125.6981 0 1525000 -125.6981 -125.6981 4.5795418e-08 2.6476613e-07 -2.1027707e-07 8.2897188e-08 -125.6981 0 1525100 -125.6981 -125.6981 -7.5763748e-10 7.1912073e-10 -1.6441485e-10 -2.8276183e-09 -125.6981 0 1525131 -125.6981 -125.6981 1.1488984e-08 2.4826753e-10 3.0693704e-08 3.5249807e-09 -125.6981 0 Loop time of 1.00892 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.698071344 -125.698104031 -125.698104031 Force two-norm initial, final = 0.0872535 7.62751e-11 Force max component initial, final = 0.0732255 7.56895e-11 Final line search alpha, max atom move = 1 7.56895e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8465 | 0.8465 | 0.8465 | 0.0 | 83.90 Neigh | 0.021021 | 0.021021 | 0.021021 | 0.0 | 2.08 Comm | 0.036123 | 0.036123 | 0.036123 | 0.0 | 3.58 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.08 Other | | 0.1043 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 1525131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525131 -125.66122 -125.66122 70.704911 -29.906576 29.882842 212.13847 -125.66122 0 1525200 -125.66275 -125.66275 -9.1853221 -23.962997 -13.470103 9.877134 -125.66275 0 1525300 -125.66282 -125.66282 0.40215374 0.11819092 0.26008424 0.82818605 -125.66282 0 1525400 -125.66282 -125.66282 -0.068309728 -0.2241226 -0.12375168 0.14294509 -125.66282 0 1525500 -125.66282 -125.66282 -0.53392009 -0.30870749 0.062663678 -1.3557165 -125.66282 0 1525600 -125.66282 -125.66282 0.0086359568 -0.001364724 0.054965436 -0.027692841 -125.66282 0 1525700 -125.66282 -125.66282 0.0044278568 0.003886781 0.010530408 -0.001133619 -125.66282 0 1525800 -125.66282 -125.66282 3.1150239e-05 0.00077996634 -0.00028646201 -0.00040005361 -125.66282 0 1525900 -125.66282 -125.66282 4.1351457e-05 -0.0001772602 3.2527801e-05 0.00026878677 -125.66282 0 1526000 -125.66282 -125.66282 2.9811757e-08 4.825263e-08 1.1020457e-08 3.0162183e-08 -125.66282 0 1526005 -125.66282 -125.66282 -1.7642198e-09 -8.1148773e-08 1.2158437e-07 -4.572826e-08 -125.66282 0 Loop time of 1.25256 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.661218417 -125.66281607 -125.66281607 Force two-norm initial, final = 0.546926 3.80191e-10 Force max component initial, final = 0.523139 2.99868e-10 Final line search alpha, max atom move = 1 2.99868e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 80.97 Neigh | 0.067085 | 0.067085 | 0.067085 | 0.0 | 5.36 Comm | 0.046034 | 0.046034 | 0.046034 | 0.0 | 3.68 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.1241 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 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 : 1526005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526005 -125.60213 -125.60213 121.61151 -37.24043 42.29625 359.7787 -125.60213 0 1526100 -125.60633 -125.60633 -8.7333921 -6.2053274 -8.5864981 -11.408351 -125.60633 0 1526200 -125.60638 -125.60638 -0.041958309 -1.3797798 1.5431387 -0.28923376 -125.60638 0 1526300 -125.60638 -125.60638 0.041215234 0.35314748 0.3582687 -0.58777048 -125.60638 0 1526400 -125.60638 -125.60638 0.0039202659 0.017995014 -0.0055652897 -0.00066892668 -125.60638 0 1526500 -125.60638 -125.60638 -4.5213393e-06 -5.844468e-05 -8.6879626e-05 0.00013176029 -125.60638 0 1526600 -125.60638 -125.60638 -3.120445e-07 -1.4938641e-06 2.890044e-07 2.6872617e-07 -125.60638 0 1526700 -125.60638 -125.60638 -2.9885286e-08 -5.7010128e-08 -1.3939106e-08 -1.8706625e-08 -125.60638 0 1526767 -125.60638 -125.60638 -9.4872666e-09 -1.0538919e-08 -1.2482987e-08 -5.4398938e-09 -125.60638 0 Loop time of 1.14668 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.602125431 -125.606379019 -125.606379019 Force two-norm initial, final = 0.920262 5.843e-11 Force max component initial, final = 0.88739 3.07966e-11 Final line search alpha, max atom move = 1 3.07966e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89254 | 0.89254 | 0.89254 | 0.0 | 77.84 Neigh | 0.099672 | 0.099672 | 0.099672 | 0.0 | 8.69 Comm | 0.043317 | 0.043317 | 0.043317 | 0.0 | 3.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.08 Other | | 0.11 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526767 -125.53356 -125.53356 147.9463 -41.146332 48.495042 436.49019 -125.53356 0 1526800 -125.53909 -125.53909 26.541094 81.647212 36.054353 -38.078284 -125.53909 0 1526900 -125.53964 -125.53964 -10.090864 -14.442747 -5.385557 -10.444289 -125.53964 0 1527000 -125.53964 -125.53964 -0.07423643 0.5101052 -0.97704614 0.24423165 -125.53964 0 1527100 -125.53964 -125.53964 0.55969968 0.88105868 -1.3175898 2.1156302 -125.53964 0 1527200 -125.53964 -125.53964 0.058502107 0.062500519 0.052211781 0.060794022 -125.53964 0 1527300 -125.53964 -125.53964 0.002847511 0.0082345601 -0.00035476099 0.00066273373 -125.53964 0 1527400 -125.53964 -125.53964 0.0042915085 0.0028022435 0.0030323785 0.0070399036 -125.53964 0 1527500 -125.53964 -125.53964 -0.00028177432 -0.00029561396 -0.00029481714 -0.00025489185 -125.53964 0 1527600 -125.53964 -125.53964 -1.2959286e-09 -4.0062923e-08 2.5859738e-08 1.03154e-08 -125.53964 0 1527700 -125.53964 -125.53964 3.8695255e-09 1.3598141e-09 7.248109e-09 3.0006533e-09 -125.53964 0 1527774 -125.53964 -125.53964 9.8719451e-10 6.492088e-10 1.5534953e-09 7.5887942e-10 -125.53964 0 Loop time of 1.49194 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.533560552 -125.539643988 -125.539643988 Force two-norm initial, final = 1.11487 4.68627e-12 Force max component initial, final = 1.07694 3.8341e-12 Final line search alpha, max atom move = 1 3.8341e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1834 | 1.1834 | 1.1834 | 0.0 | 79.32 Neigh | 0.10505 | 0.10505 | 0.10505 | 0.0 | 7.04 Comm | 0.05562 | 0.05562 | 0.05562 | 0.0 | 3.73 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.07 Other | | 0.1466 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48699 ave 48699 max 48699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48699 Ave neighs/atom = 419.819 Neighbor list builds = 102 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 : 1527774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527774 -125.46499 -125.46499 149.57697 -49.892323 46.704681 451.91854 -125.46499 0 1527800 -125.47069 -125.47069 -3.8335589 -21.849022 11.495087 -1.1467416 -125.47069 0 1527900 -125.4714 -125.4714 0.16155167 -0.89108026 0.071199096 1.3045362 -125.4714 0 1528000 -125.47145 -125.47145 0.063353506 0.036196317 0.046589521 0.10727468 -125.47145 0 1528100 -125.47145 -125.47145 -0.088207937 -0.0013187854 -0.056188186 -0.20711684 -125.47145 0 1528200 -125.47145 -125.47145 0.068830048 -0.1100727 0.20315979 0.11340306 -125.47145 0 1528300 -125.47145 -125.47145 -0.027226917 -0.047845691 -0.0057021587 -0.028132901 -125.47145 0 1528400 -125.47145 -125.47145 -0.015220518 -0.0059861019 -0.0080790764 -0.031596375 -125.47145 0 1528500 -125.47145 -125.47145 -0.00072660966 0.002520687 -0.0035522617 -0.0011482543 -125.47145 0 1528546 -125.47145 -125.47145 0.0070422468 0.011559935 0.0056845461 0.0038822595 -125.47145 0 Loop time of 1.17715 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.464992088 -125.471447625 -125.471447625 Force two-norm initial, final = 1.15541 3.35651e-05 Force max component initial, final = 1.11544 2.85479e-05 Final line search alpha, max atom move = 1 2.85479e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89752 | 0.89752 | 0.89752 | 0.0 | 76.25 Neigh | 0.12298 | 0.12298 | 0.12298 | 0.0 | 10.45 Comm | 0.045247 | 0.045247 | 0.045247 | 0.0 | 3.84 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.07 Other | | 0.1104 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 133 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 : 1528546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528546 -125.40184 -125.40184 144.76572 -44.737462 42.822865 436.21175 -125.40184 0 1528600 -125.40733 -125.40733 -3.509648 -1.6820594 -6.7328632 -2.1140215 -125.40733 0 1528700 -125.40765 -125.40765 0.62965896 7.8218103 -4.7836014 -1.149232 -125.40765 0 1528800 -125.40766 -125.40766 -1.1680217 -1.4713562 -1.0437176 -0.98899114 -125.40766 0 1528900 -125.40766 -125.40766 -0.56200166 0.33332161 -1.2470052 -0.77232139 -125.40766 0 1529000 -125.40766 -125.40766 -0.097489124 -0.066027653 -0.11921881 -0.10722091 -125.40766 0 1529100 -125.40766 -125.40766 -0.11449703 -0.1330894 -0.078205679 -0.132196 -125.40766 0 1529200 -125.40766 -125.40766 -0.016374001 -0.059652692 -0.0033238071 0.013854495 -125.40766 0 1529300 -125.40766 -125.40766 -0.014234693 -0.033829984 -0.010362479 0.0014883848 -125.40766 0 1529400 -125.40766 -125.40766 -5.8079415e-06 9.3526247e-05 -8.6235996e-05 -2.4714075e-05 -125.40766 0 1529500 -125.40766 -125.40766 1.8100617e-06 2.2392981e-06 1.6859226e-06 1.5049644e-06 -125.40766 0 1529600 -125.40766 -125.40766 2.053424e-07 2.5537815e-07 1.1061589e-07 2.5003316e-07 -125.40766 0 1529700 -125.40766 -125.40766 -3.6599886e-10 2.8758836e-09 -1.0837268e-08 6.8633876e-09 -125.40766 0 1529729 -125.40766 -125.40766 1.0226247e-09 3.43818e-11 1.5698306e-09 1.4636617e-09 -125.40766 0 Loop time of 1.72494 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.401841244 -125.407662418 -125.407662418 Force two-norm initial, final = 1.11305 6.98572e-12 Force max component initial, final = 1.07712 3.87767e-12 Final line search alpha, max atom move = 1 3.87767e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 80.00 Neigh | 0.10936 | 0.10936 | 0.10936 | 0.0 | 6.34 Comm | 0.064096 | 0.064096 | 0.064096 | 0.0 | 3.72 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.07 Other | | 0.1701 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 120 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 : 1529729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529729 -125.34689 -125.34689 126.45182 -42.255002 36.992508 384.61795 -125.34689 0 1529800 -125.35139 -125.35139 1.3381476 1.6313319 1.3696734 1.0134375 -125.35139 0 1529900 -125.35147 -125.35147 -1.4804014 -2.0665227 -1.6266563 -0.74802516 -125.35147 0 1530000 -125.35147 -125.35147 0.13661019 0.62081189 0.054913653 -0.26589498 -125.35147 0 1530100 -125.35147 -125.35147 -0.0005694069 -0.018890478 0.0014794737 0.015702784 -125.35147 0 1530200 -125.35147 -125.35147 -0.00049124924 0.0025291061 -0.0046251691 0.00062231527 -125.35147 0 1530300 -125.35147 -125.35147 -5.3557178e-06 -8.3482084e-06 -8.5709478e-06 8.5200279e-07 -125.35147 0 1530400 -125.35147 -125.35147 -2.5989128e-06 -6.5300415e-06 3.0617029e-06 -4.3283999e-06 -125.35147 0 1530500 -125.35147 -125.35147 7.4158518e-08 2.2792518e-07 1.6895731e-08 -2.2345354e-08 -125.35147 0 1530600 -125.35147 -125.35147 -5.4798881e-10 -3.1490721e-09 -2.031301e-10 1.7082358e-09 -125.35147 0 1530625 -125.35147 -125.35147 3.453328e-10 3.7313766e-09 1.0915126e-09 -3.7868908e-09 -125.35147 0 Loop time of 1.33986 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.34688749 -125.351468585 -125.351468585 Force two-norm initial, final = 0.982246 1.42497e-11 Force max component initial, final = 0.950104 9.35434e-12 Final line search alpha, max atom move = 1 9.35434e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 78.20 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 8.22 Comm | 0.050339 | 0.050339 | 0.050339 | 0.0 | 3.76 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.1304 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 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 : 1530625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530625 -125.30117 -125.30117 106.23435 -35.859335 30.150071 324.41233 -125.30117 0 1530700 -125.30435 -125.30435 2.5032673 4.4020571 4.191798 -1.0840532 -125.30435 0 1530800 -125.30443 -125.30443 -5.999022 3.4894858 -8.5719756 -12.914576 -125.30443 0 1530900 -125.30443 -125.30443 -0.013265065 0.09529203 -0.16689879 0.031811561 -125.30443 0 1531000 -125.30443 -125.30443 0.0033940372 0.064296206 -0.03364029 -0.020473805 -125.30443 0 1531100 -125.30443 -125.30443 -0.0095458146 0.013042741 -0.0014219874 -0.040258198 -125.30443 0 1531200 -125.30443 -125.30443 -0.025822609 -0.019336595 -0.0063982674 -0.051732966 -125.30443 0 1531300 -125.30443 -125.30443 0.0015702363 0.0032876164 0.0034931612 -0.0020700689 -125.30443 0 1531400 -125.30443 -125.30443 7.6500669e-06 -0.00017294932 0.00013262653 6.3272984e-05 -125.30443 0 1531500 -125.30443 -125.30443 9.748589e-08 1.3291246e-07 4.512516e-08 1.1442005e-07 -125.30443 0 1531600 -125.30443 -125.30443 1.3401203e-10 -1.3461495e-09 -6.6799107e-10 2.4161766e-09 -125.30443 0 1531700 -125.30443 -125.30443 -4.1236908e-10 -1.4263522e-10 -5.3742314e-10 -5.570489e-10 -125.30443 0 1531752 -125.30443 -125.30443 -1.0435602e-09 1.8294325e-10 -2.190983e-09 -1.1226407e-09 -125.30443 0 Loop time of 1.72022 on 1 procs for 1127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.301166188 -125.304433851 -125.304433851 Force two-norm initial, final = 0.828212 6.356e-12 Force max component initial, final = 0.801674 5.4158e-12 Final line search alpha, max atom move = 1 5.4158e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 78.33 Neigh | 0.13581 | 0.13581 | 0.13581 | 0.0 | 7.89 Comm | 0.065541 | 0.065541 | 0.065541 | 0.0 | 3.81 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.07 Other | | 0.17 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 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 : 1531752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531752 -125.26511 -125.26511 83.945604 -28.971529 23.694886 257.11345 -125.26511 0 1531800 -125.26709 -125.26709 -1.6496656 -3.1686888 -1.081536 -0.698772 -125.26709 0 1531900 -125.26718 -125.26718 1.8960693 6.944137 -5.8372392 4.58131 -125.26718 0 1532000 -125.26719 -125.26719 0.14064799 0.27868555 0.10731769 0.035940721 -125.26719 0 1532100 -125.26719 -125.26719 -0.052965224 0.012433259 0.031367043 -0.20269597 -125.26719 0 1532200 -125.26719 -125.26719 0.052858066 0.055953448 0.068073534 0.034547215 -125.26719 0 1532300 -125.26719 -125.26719 -0.00030887464 -0.00087887787 -1.5632756e-05 -3.2113288e-05 -125.26719 0 1532400 -125.26719 -125.26719 5.3522996e-05 7.4412148e-05 1.4944248e-05 7.1212591e-05 -125.26719 0 1532500 -125.26719 -125.26719 -9.1421293e-08 3.455983e-07 -5.5234176e-07 -6.7520419e-08 -125.26719 0 1532568 -125.26719 -125.26719 3.072645e-10 3.0945106e-10 6.0485347e-11 5.5185708e-10 -125.26719 0 Loop time of 1.19237 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.265109588 -125.267185549 -125.267185549 Force two-norm initial, final = 0.65651 4.27264e-12 Force max component initial, final = 0.63557 1.36415e-12 Final line search alpha, max atom move = 1 1.36415e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94072 | 0.94072 | 0.94072 | 0.0 | 78.90 Neigh | 0.090441 | 0.090441 | 0.090441 | 0.0 | 7.59 Comm | 0.044816 | 0.044816 | 0.044816 | 0.0 | 3.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.1153 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532568 -125.23876 -125.23876 60.869529 -23.803356 16.937217 189.47473 -125.23876 0 1532600 -125.23979 -125.23979 3.5896424 4.1671785 3.0390351 3.5627135 -125.23979 0 1532700 -125.23987 -125.23987 -1.5747584 -2.618692 1.5598185 -3.6654019 -125.23987 0 1532800 -125.23988 -125.23988 -0.026338558 -0.18863921 -0.053032445 0.16265598 -125.23988 0 1532900 -125.23988 -125.23988 -0.0038394742 -0.0059483788 -0.0082528381 0.0026827942 -125.23988 0 1533000 -125.23988 -125.23988 -8.2649358e-06 5.3690877e-05 1.8141252e-05 -9.6626936e-05 -125.23988 0 1533002 -125.23988 -125.23988 -0.0025954321 -0.0031397739 -0.0024715191 -0.0021750033 -125.23988 0 Loop time of 0.667734 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.238756156 -125.239881459 -125.239881459 Force two-norm initial, final = 0.484231 1.12851e-05 Force max component initial, final = 0.468493 7.76504e-06 Final line search alpha, max atom move = 1 7.76504e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50155 | 0.50155 | 0.50155 | 0.0 | 75.11 Neigh | 0.077876 | 0.077876 | 0.077876 | 0.0 | 11.66 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 3.89 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.07 Other | | 0.06178 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48637 ave 48637 max 48637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48637 Ave neighs/atom = 419.284 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533002 -125.22209 -125.22209 39.231344 -14.410627 11.447391 120.65727 -125.22209 0 1533100 -125.22254 -125.22254 0.99943417 1.0444299 0.74387165 1.210001 -125.22254 0 1533200 -125.22255 -125.22255 0.11640047 -0.026349599 0.58052806 -0.20497706 -125.22255 0 1533300 -125.22255 -125.22255 0.047391724 -0.017936648 0.24568611 -0.085574293 -125.22255 0 1533400 -125.22255 -125.22255 -0.03856996 -0.04349709 -0.037732579 -0.034480209 -125.22255 0 1533500 -125.22255 -125.22255 0.00034973163 -0.003141975 0.030348029 -0.026156859 -125.22255 0 1533600 -125.22255 -125.22255 1.1379916e-05 -4.5906362e-05 -1.7075044e-05 9.7121154e-05 -125.22255 0 1533700 -125.22255 -125.22255 -1.7711679e-06 1.8798066e-05 1.1501378e-06 -2.5261708e-05 -125.22255 0 1533800 -125.22255 -125.22255 8.6411301e-09 1.445389e-08 1.7920948e-07 -1.6773998e-07 -125.22255 0 1533900 -125.22255 -125.22255 6.0763166e-10 3.904247e-10 -1.4886602e-09 2.9211304e-09 -125.22255 0 1533910 -125.22255 -125.22255 7.2022719e-10 5.7059634e-09 2.3125551e-09 -5.8578369e-09 -125.22255 0 Loop time of 1.25962 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.222087505 -125.222548139 -125.222548139 Force two-norm initial, final = 0.308215 2.18309e-11 Force max component initial, final = 0.298393 1.44868e-11 Final line search alpha, max atom move = 1 1.44868e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 81.58 Neigh | 0.059804 | 0.059804 | 0.059804 | 0.0 | 4.75 Comm | 0.0463 | 0.0463 | 0.0463 | 0.0 | 3.68 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.07 Other | | 0.1248 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 1533910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533910 -125.21496 -125.21496 18.135764 -3.411518 5.5963058 52.222506 -125.21496 0 1534000 -125.21505 -125.21505 0.20040348 0.46482439 -0.050991622 0.18737768 -125.21505 0 1534100 -125.21505 -125.21505 0.0047027673 -0.028236499 0.055753615 -0.013408814 -125.21505 0 1534200 -125.21505 -125.21505 0.013041942 -0.055085702 0.15256865 -0.058357123 -125.21505 0 1534300 -125.21505 -125.21505 -0.013716037 0.0041906928 -0.030003633 -0.015335172 -125.21505 0 1534334 -125.21505 -125.21505 -3.4981951e-05 0.0021311271 -0.0034419546 0.0012058817 -125.21505 0 Loop time of 0.623887 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.214962659 -125.215050388 -125.215050388 Force two-norm initial, final = 0.132922 1.52957e-05 Force max component initial, final = 0.129166 8.51369e-06 Final line search alpha, max atom move = 1 8.51369e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50688 | 0.50688 | 0.50688 | 0.0 | 81.25 Neigh | 0.029413 | 0.029413 | 0.029413 | 0.0 | 4.71 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 3.67 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.07 Other | | 0.06414 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 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 : 1534334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534334 -125.21737 -125.21737 -6.129452 0.31322618 -1.7616469 -16.939935 -125.21737 0 1534400 -125.21737 -125.21737 0.22383945 0.21959541 0.37834365 0.073579304 -125.21737 0 1534500 -125.21737 -125.21737 0.072646965 -0.028307302 0.071092376 0.17515582 -125.21737 0 1534600 -125.21737 -125.21737 -0.33193495 -0.27555509 -0.36041882 -0.35983094 -125.21737 0 1534700 -125.21737 -125.21737 0.0065885689 0.077979485 -0.10901676 0.05080298 -125.21737 0 1534800 -125.21737 -125.21737 -0.0032532752 -0.0043057431 -0.0027052671 -0.0027488154 -125.21737 0 1534900 -125.21737 -125.21737 -7.2138251e-06 -0.00012888645 4.3691219e-05 6.3553758e-05 -125.21737 0 1535000 -125.21737 -125.21737 -5.0145457e-08 -6.7903419e-07 -2.4753529e-07 7.761331e-07 -125.21737 0 1535100 -125.21737 -125.21737 -7.9771211e-08 -1.6924367e-07 -1.2270592e-07 5.2635953e-08 -125.21737 0 1535200 -125.21737 -125.21737 3.6349851e-09 -2.8440861e-10 6.6163634e-09 4.5730004e-09 -125.21737 0 1535216 -125.21737 -125.21737 1.6701486e-09 1.0140265e-09 8.4164824e-10 3.1547711e-09 -125.21737 0 Loop time of 1.17076 on 1 procs for 882 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 = -125.217365888 -125.217374138 -125.217374138 Force two-norm initial, final = 0.0428742 8.69377e-12 Force max component initial, final = 0.0419012 7.80337e-12 Final line search alpha, max atom move = 1 7.80337e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99688 | 0.99688 | 0.99688 | 0.0 | 85.15 Neigh | 0.010187 | 0.010187 | 0.010187 | 0.0 | 0.87 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 3.55 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.121 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 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 : 1535216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535216 -125.2293 -125.2293 -24.888637 11.337128 -6.9659916 -79.037048 -125.2293 0 1535300 -125.22951 -125.22951 0.62449963 0.76712037 0.49011667 0.61626185 -125.22951 0 1535400 -125.22951 -125.22951 0.17472059 0.043299033 0.20886385 0.2719989 -125.22951 0 1535500 -125.22951 -125.22951 0.083762078 0.091677168 0.049679804 0.10992926 -125.22951 0 1535600 -125.22951 -125.22951 -0.034587661 -0.01165787 -0.041109617 -0.050995498 -125.22951 0 1535700 -125.22951 -125.22951 -0.018103393 0.016457645 -0.035679956 -0.035087868 -125.22951 0 1535800 -125.22951 -125.22951 -0.00012426199 -0.0021774758 0.00015771791 0.001646972 -125.22951 0 1535900 -125.22951 -125.22951 -3.9801711e-05 3.2651724e-05 -0.00018831351 3.6256656e-05 -125.22951 0 1536000 -125.22951 -125.22951 1.4833433e-07 1.6667823e-07 1.5535357e-07 1.2297121e-07 -125.22951 0 1536100 -125.22951 -125.22951 -3.6196935e-08 7.2541721e-08 -9.2975358e-08 -8.8157166e-08 -125.22951 0 1536200 -125.22951 -125.22951 8.9633212e-10 1.2892167e-10 1.5708634e-09 9.8921128e-10 -125.22951 0 1536300 -125.22951 -125.22951 -4.4809929e-11 3.5484145e-11 -3.8917227e-10 2.1925834e-10 -125.22951 0 1536311 -125.22951 -125.22951 1.8925293e-10 -1.0609383e-11 9.993956e-10 -4.2102743e-10 -125.22951 0 Loop time of 1.4891 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.229298521 -125.229511282 -125.229511282 Force two-norm initial, final = 0.202507 2.77125e-12 Force max component initial, final = 0.195496 2.47179e-12 Final line search alpha, max atom move = 1 2.47179e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 83.18 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 2.99 Comm | 0.053765 | 0.053765 | 0.053765 | 0.0 | 3.61 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.08 Other | | 0.1507 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48626 ave 48626 max 48626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48626 Ave neighs/atom = 419.19 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 : 1536311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536311 -125.25083 -125.25083 -46.790122 17.282488 -13.919499 -143.73336 -125.25083 0 1536400 -125.25152 -125.25152 0.75921257 5.3209916 -2.0344309 -1.0089229 -125.25152 0 1536500 -125.25153 -125.25153 0.44111646 0.57551187 0.17162094 0.57621656 -125.25153 0 1536600 -125.25153 -125.25153 -0.17208423 -0.39568997 -0.069454179 -0.051108547 -125.25153 0 1536700 -125.25153 -125.25153 -0.015752191 -0.012807031 -0.03220351 -0.0022460321 -125.25153 0 1536800 -125.25153 -125.25153 -0.00074200284 -0.0023348649 0.0030409778 -0.0029321215 -125.25153 0 1536900 -125.25153 -125.25153 -5.6971288e-05 -3.2237548e-05 -7.8021576e-05 -6.0654741e-05 -125.25153 0 1536960 -125.25153 -125.25153 -1.9856204e-06 9.4156153e-06 -5.7793672e-06 -9.5931094e-06 -125.25153 0 Loop time of 1.00063 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.250827763 -125.251529928 -125.251529928 Force two-norm initial, final = 0.367263 3.92696e-08 Force max component initial, final = 0.35549 2.37263e-08 Final line search alpha, max atom move = 1 2.37263e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78106 | 0.78106 | 0.78106 | 0.0 | 78.06 Neigh | 0.081864 | 0.081864 | 0.081864 | 0.0 | 8.18 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 3.79 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.09894 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 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 : 1536960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536960 -125.28201 -125.28201 -66.388589 23.181287 -18.310105 -204.03695 -125.28201 0 1537000 -125.28337 -125.28337 -1.0133049 -4.0859959 5.2740707 -4.2279895 -125.28337 0 1537100 -125.28346 -125.28346 5.0330763 3.2040963 11.463952 0.4311806 -125.28346 0 1537200 -125.28347 -125.28347 -0.090643817 -0.13450399 -0.1391556 0.00172814 -125.28347 0 1537300 -125.28347 -125.28347 -0.06739885 0.058274995 -0.2272318 -0.033239739 -125.28347 0 1537400 -125.28347 -125.28347 0.002321743 -0.031631 0.085717513 -0.047121284 -125.28347 0 1537500 -125.28347 -125.28347 0.0080353498 0.0056797582 0.011154396 0.0072718956 -125.28347 0 1537600 -125.28347 -125.28347 9.0885018e-05 0.00010433252 9.3834588e-05 7.4487941e-05 -125.28347 0 1537700 -125.28347 -125.28347 1.4901699e-08 -1.8000422e-08 -1.9430747e-08 8.2136265e-08 -125.28347 0 1537800 -125.28347 -125.28347 2.3554249e-09 6.509338e-09 5.1618432e-09 -4.6049064e-09 -125.28347 0 1537900 -125.28347 -125.28347 1.5984535e-10 4.0342006e-10 1.0918142e-09 -1.0156982e-09 -125.28347 0 1537922 -125.28347 -125.28347 2.413759e-10 5.7488404e-10 1.791766e-11 1.3132599e-10 -125.28347 0 Loop time of 1.42121 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.282014488 -125.283467894 -125.283467894 Force two-norm initial, final = 0.520707 2.03454e-12 Force max component initial, final = 0.504557 1.42125e-12 Final line search alpha, max atom move = 1 1.42125e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 78.65 Neigh | 0.10801 | 0.10801 | 0.10801 | 0.0 | 7.60 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 3.81 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.14 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 Neighbor list builds = 105 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 : 1537922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537922 -125.32291 -125.32291 -85.14031 27.389745 -23.699013 -259.11166 -125.32291 0 1538000 -125.32523 -125.32523 4.967448 7.5485449 2.7385999 4.6151992 -125.32523 0 1538100 -125.32532 -125.32532 0.11305172 0.15890451 0.087596639 0.092654019 -125.32532 0 1538200 -125.32533 -125.32533 0.17075249 0.73124999 -0.42002105 0.20102854 -125.32533 0 1538300 -125.32533 -125.32533 0.0022561234 0.0018973276 0.003187518 0.0016835248 -125.32533 0 1538400 -125.32533 -125.32533 7.2680079e-05 -4.1099182e-05 0.00011679309 0.00014234633 -125.32533 0 1538500 -125.32533 -125.32533 3.4699694e-05 2.811826e-05 3.437001e-05 4.1610812e-05 -125.32533 0 1538600 -125.32533 -125.32533 3.2732105e-08 2.113419e-07 -3.3973579e-07 2.2659021e-07 -125.32533 0 1538700 -125.32533 -125.32533 1.7740615e-09 -3.4347548e-09 -6.1707931e-10 9.3740187e-09 -125.32533 0 1538716 -125.32533 -125.32533 3.3381556e-09 2.7607006e-09 3.0463125e-09 4.2074535e-09 -125.32533 0 Loop time of 1.14675 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.322913181 -125.325325388 -125.325325388 Force two-norm initial, final = 0.661032 1.76242e-11 Force max component initial, final = 0.640604 1.04022e-11 Final line search alpha, max atom move = 1 1.04022e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89731 | 0.89731 | 0.89731 | 0.0 | 78.25 Neigh | 0.096522 | 0.096522 | 0.096522 | 0.0 | 8.42 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 3.77 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.07 Other | | 0.1086 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538716 -125.37325 -125.37325 -101.16289 33.873277 -28.260747 -309.10119 -125.37325 0 1538800 -125.37673 -125.37673 -0.34200549 -2.5158317 -1.2024911 2.6923064 -125.37673 0 1538900 -125.37678 -125.37678 -0.11719419 -0.18550418 0.019540761 -0.18561914 -125.37678 0 1539000 -125.37678 -125.37678 -0.058619486 -0.085851612 -0.044552772 -0.045454075 -125.37678 0 1539100 -125.37678 -125.37678 -0.30692328 -0.59058999 -0.1554856 -0.17469424 -125.37678 0 1539200 -125.37678 -125.37678 -0.0079174794 -0.0094243053 -0.010940468 -0.0033876653 -125.37678 0 1539300 -125.37678 -125.37678 -0.0062172015 -0.0076986892 -0.0027805767 -0.0081723385 -125.37678 0 1539400 -125.37678 -125.37678 -0.00016730227 -0.00097119186 -0.0011617788 0.0016310638 -125.37678 0 1539500 -125.37678 -125.37678 2.3658803e-07 2.7038139e-07 2.1047663e-07 2.2890606e-07 -125.37678 0 1539600 -125.37678 -125.37678 8.688531e-09 1.2499781e-08 1.031395e-08 3.2518616e-09 -125.37678 0 1539605 -125.37678 -125.37678 -3.5276644e-09 -9.4478824e-09 -7.7805324e-09 6.6454217e-09 -125.37678 0 Loop time of 1.30255 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 = -125.373249397 -125.376782607 -125.376782607 Force two-norm initial, final = 0.789019 3.51364e-11 Force max component initial, final = 0.763974 2.3342e-11 Final line search alpha, max atom move = 1 2.3342e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 78.40 Neigh | 0.10499 | 0.10499 | 0.10499 | 0.0 | 8.06 Comm | 0.049101 | 0.049101 | 0.049101 | 0.0 | 3.77 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.1261 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 108 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 : 1539605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539605 -125.43213 -125.43213 -114.94583 37.547193 -32.145439 -350.23924 -125.43213 0 1539700 -125.43673 -125.43673 -8.2423325 10.288291 -24.902326 -10.112963 -125.43673 0 1539800 -125.43677 -125.43677 -0.45119694 -0.48524555 -0.33935521 -0.52899006 -125.43677 0 1539900 -125.43677 -125.43677 0.065662523 0.029415083 -0.17737642 0.34494891 -125.43677 0 1539985 -125.43677 -125.43677 0.00080170813 -0.0041255603 0.014317414 -0.0077867294 -125.43677 0 Loop time of 0.652245 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.432128716 -125.436774218 -125.436774218 Force two-norm initial, final = 0.893994 5.85348e-05 Force max component initial, final = 0.865354 3.5363e-05 Final line search alpha, max atom move = 1 3.5363e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 67.22 Neigh | 0.13228 | 0.13228 | 0.13228 | 0.0 | 20.28 Comm | 0.026825 | 0.026825 | 0.026825 | 0.0 | 4.11 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.06 Other | | 0.0542 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48722 ave 48722 max 48722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48722 Ave neighs/atom = 420.017 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539985 -125.49757 -125.49757 -127.00789 38.290142 -36.091613 -383.2222 -125.49757 0 1540000 -125.50213 -125.50213 71.256056 104.36896 104.25332 5.1458915 -125.50213 0 1540100 -125.50311 -125.50311 -3.9807742 -2.1850306 0.12441681 -9.8817089 -125.50311 0 1540200 -125.50313 -125.50313 -1.1686372 -1.7125412 -0.98343457 -0.80993587 -125.50313 0 1540300 -125.50313 -125.50313 0.047331793 -0.04917659 0.35113479 -0.15996282 -125.50313 0 1540400 -125.50313 -125.50313 -0.016035748 -0.027934562 0.011383393 -0.031556076 -125.50313 0 1540500 -125.50313 -125.50313 -0.019769536 -0.022718145 -0.008411612 -0.028178852 -125.50313 0 1540600 -125.50313 -125.50313 -0.038789244 -0.00098521833 -0.072891328 -0.042491185 -125.50313 0 1540700 -125.50313 -125.50313 -0.0080596138 -0.0057739331 -0.00015808088 -0.018246827 -125.50313 0 1540800 -125.50313 -125.50313 -0.0005764098 -0.0009789637 -0.0012424438 0.00049217808 -125.50313 0 1540849 -125.50313 -125.50313 4.6287161e-06 -2.5477996e-06 -2.6527622e-06 1.908671e-05 -125.50313 0 Loop time of 1.29389 on 1 procs for 864 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 = -125.497572515 -125.503131549 -125.503131549 Force two-norm initial, final = 0.977185 9.00202e-08 Force max component initial, final = 0.946485 4.71428e-08 Final line search alpha, max atom move = 1 4.71428e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99292 | 0.99292 | 0.99292 | 0.0 | 76.74 Neigh | 0.12783 | 0.12783 | 0.12783 | 0.0 | 9.88 Comm | 0.049912 | 0.049912 | 0.049912 | 0.0 | 3.86 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.07 Other | | 0.1221 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48682 ave 48682 max 48682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48682 Ave neighs/atom = 419.672 Neighbor list builds = 135 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540849 -125.56577 -125.56577 -129.68087 36.801937 -40.484522 -385.36003 -125.56577 0 1540900 -125.57122 -125.57122 2.9599564 3.6081598 1.3117806 3.9599287 -125.57122 0 1541000 -125.57153 -125.57153 -0.93128812 1.2978707 -0.9026714 -3.1890636 -125.57153 0 1541100 -125.57154 -125.57154 -0.18037313 2.0195376 -0.51758587 -2.0430711 -125.57154 0 1541200 -125.57154 -125.57154 0.013346239 -0.0062126845 -0.014968308 0.061219711 -125.57154 0 1541300 -125.57154 -125.57154 0.0053914339 0.00029253081 0.013438895 0.0024428759 -125.57154 0 1541400 -125.57154 -125.57154 7.8081486e-05 0.000131699 1.4863713e-05 8.768174e-05 -125.57154 0 1541500 -125.57154 -125.57154 2.0675871e-07 2.9372155e-07 9.7190676e-07 -6.4535219e-07 -125.57154 0 1541600 -125.57154 -125.57154 2.8365614e-09 1.4540248e-09 -8.065475e-09 1.5121134e-08 -125.57154 0 1541615 -125.57154 -125.57154 1.9601829e-09 6.5770413e-10 4.5506132e-10 4.7677833e-09 -125.57154 0 Loop time of 1.15979 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.565768549 -125.571542451 -125.571542451 Force two-norm initial, final = 0.983566 2.12567e-11 Force max component initial, final = 0.951373 1.17713e-11 Final line search alpha, max atom move = 1 1.17713e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88656 | 0.88656 | 0.88656 | 0.0 | 76.44 Neigh | 0.11694 | 0.11694 | 0.11694 | 0.0 | 10.08 Comm | 0.044609 | 0.044609 | 0.044609 | 0.0 | 3.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.07 Other | | 0.1107 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48767 ave 48767 max 48767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48767 Ave neighs/atom = 420.405 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541615 -125.62991 -125.62991 -118.69964 34.515901 -39.713179 -350.90165 -125.62991 0 1541700 -125.63465 -125.63465 -0.47475724 -0.4957585 -2.8043838 1.8758706 -125.63465 0 1541800 -125.63477 -125.63477 -1.9024894 -8.734019 4.0141306 -0.98757973 -125.63477 0 1541900 -125.63478 -125.63478 -0.57234806 -0.75724973 0.44418473 -1.4039792 -125.63478 0 1542000 -125.63478 -125.63478 0.034536757 0.050362366 0.0025826547 0.050665252 -125.63478 0 1542100 -125.63478 -125.63478 0.14276155 0.038427095 0.44733515 -0.057477593 -125.63478 0 1542200 -125.63478 -125.63478 0.13644622 0.15813062 0.22738669 0.023821336 -125.63478 0 1542300 -125.63478 -125.63478 0.061694814 0.0048114392 0.074621064 0.10565194 -125.63478 0 1542400 -125.63478 -125.63478 -0.00026513636 -0.0031807765 0.0012175707 0.0011677967 -125.63478 0 1542500 -125.63478 -125.63478 -0.0010679827 -0.00080238776 -0.0012048902 -0.0011966701 -125.63478 0 1542600 -125.63478 -125.63478 7.79781e-08 -6.5275616e-09 -3.2468134e-07 5.651432e-07 -125.63478 0 1542672 -125.63478 -125.63478 1.5124429e-09 -8.157679e-09 6.9129295e-09 5.7820783e-09 -125.63478 0 Loop time of 1.5688 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.629914575 -125.634778848 -125.634778848 Force two-norm initial, final = 0.896887 1.23791e-10 Force max component initial, final = 0.865946 2.53813e-11 Final line search alpha, max atom move = 0.5 1.26906e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 76.96 Neigh | 0.15197 | 0.15197 | 0.15197 | 0.0 | 9.69 Comm | 0.060189 | 0.060189 | 0.060189 | 0.0 | 3.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.07 Other | | 0.1479 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542672 -125.67999 -125.67999 -90.145131 28.765012 -33.53832 -265.66208 -125.67999 0 1542700 -125.68254 -125.68254 -10.883218 -4.7575117 -5.3586307 -22.533512 -125.68254 0 1542800 -125.68278 -125.68278 0.4175295 0.26933216 -2.3939786 3.3772349 -125.68278 0 1542900 -125.68278 -125.68278 -0.17129796 -0.34607809 0.15478502 -0.3226008 -125.68278 0 1543000 -125.68278 -125.68278 -0.077024861 -0.1192772 -0.14054828 0.028750891 -125.68278 0 1543100 -125.68278 -125.68278 0.084959554 0.074133408 0.096317931 0.084427324 -125.68278 0 1543200 -125.68278 -125.68278 0.0012304456 -0.0058354925 -0.016870365 0.026397194 -125.68278 0 1543263 -125.68278 -125.68278 0.00057297804 0.0023407413 -0.00054201909 -7.9788075e-05 -125.68278 0 Loop time of 0.866418 on 1 procs for 591 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 = -125.679985453 -125.682782707 -125.682782707 Force two-norm initial, final = 0.680944 6.05629e-06 Force max component initial, final = 0.655354 5.77201e-06 Final line search alpha, max atom move = 1 5.77201e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66835 | 0.66835 | 0.66835 | 0.0 | 77.14 Neigh | 0.082672 | 0.082672 | 0.082672 | 0.0 | 9.54 Comm | 0.03306 | 0.03306 | 0.03306 | 0.0 | 3.82 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.08154 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48856 ave 48856 max 48856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48856 Ave neighs/atom = 421.172 Neighbor list builds = 93 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 : 1543263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543263 -125.70418 -125.70418 -42.423446 19.474682 -21.246911 -125.49811 -125.70418 0 1543300 -125.70474 -125.70474 -1.1191399 -4.8441776 -3.820066 5.3068237 -125.70474 0 1543400 -125.70478 -125.70478 3.4864285 1.2291281 2.7616972 6.4684603 -125.70478 0 1543500 -125.70479 -125.70479 0.34854515 0.020201686 0.44650692 0.57892684 -125.70479 0 1543600 -125.70479 -125.70479 0.07726589 0.05413294 0.14534629 0.032318439 -125.70479 0 1543700 -125.70479 -125.70479 -0.01397862 -0.0043528176 -0.0051387105 -0.032444331 -125.70479 0 1543800 -125.70479 -125.70479 0.048668374 0.08576132 0.11394187 -0.053698066 -125.70479 0 1543900 -125.70479 -125.70479 0.00049160211 0.0014946383 -0.023272011 0.023252179 -125.70479 0 1544000 -125.70479 -125.70479 -0.00037713579 -0.00046239643 -0.00038900164 -0.0002800093 -125.70479 0 1544100 -125.70479 -125.70479 4.8724823e-07 2.35183e-05 -2.610508e-05 4.0485246e-06 -125.70479 0 1544200 -125.70479 -125.70479 4.126814e-07 -2.47634e-07 1.9735191e-06 -4.8784084e-07 -125.70479 0 1544300 -125.70479 -125.70479 -3.5915675e-10 9.9861974e-09 -7.2268572e-09 -3.8368105e-09 -125.70479 0 1544336 -125.70479 -125.70479 -6.1059021e-10 -5.7592083e-09 -2.0959402e-09 6.0233778e-09 -125.70479 0 Loop time of 1.53631 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704178478 -125.704785141 -125.704785141 Force two-norm initial, final = 0.325358 2.16811e-11 Force max component initial, final = 0.309506 1.48555e-11 Final line search alpha, max atom move = 1 1.48555e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 80.11 Neigh | 0.093375 | 0.093375 | 0.093375 | 0.0 | 6.08 Comm | 0.058624 | 0.058624 | 0.058624 | 0.0 | 3.82 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.07 Other | | 0.1521 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48920 ave 48920 max 48920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48920 Ave neighs/atom = 421.724 Neighbor list builds = 97 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 : 1544336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544336 -125.69428 -125.69428 20.969343 7.8469789 -4.6317423 59.692793 -125.69428 0 1544400 -125.69441 -125.69441 -1.979356 -0.53972338 -0.79246173 -4.6058828 -125.69441 0 1544500 -125.69441 -125.69441 0.19149183 -0.11632502 0.51741829 0.17338222 -125.69441 0 1544600 -125.69441 -125.69441 0.015564396 -0.098596575 0.088266278 0.057023484 -125.69441 0 1544700 -125.69441 -125.69441 -0.0017009278 -0.0022768332 -0.0072409724 0.0044150221 -125.69441 0 1544800 -125.69441 -125.69441 0.0011874903 0.0020534505 0.0022419889 -0.0007329685 -125.69441 0 1544900 -125.69441 -125.69441 -6.3201402e-05 -7.1611118e-05 -6.6186929e-05 -5.1806157e-05 -125.69441 0 1545000 -125.69441 -125.69441 -9.1230879e-09 -1.9238506e-08 -3.8705798e-09 -4.2601779e-09 -125.69441 0 1545100 -125.69441 -125.69441 -6.199652e-09 -7.3451965e-09 2.1931658e-08 -3.3185418e-08 -125.69441 0 Loop time of 1.05567 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.694284464 -125.694413809 -125.694413809 Force two-norm initial, final = 0.152655 9.98638e-11 Force max component initial, final = 0.147198 8.18319e-11 Final line search alpha, max atom move = 1 8.18319e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87322 | 0.87322 | 0.87322 | 0.0 | 82.72 Neigh | 0.034674 | 0.034674 | 0.034674 | 0.0 | 3.28 Comm | 0.039124 | 0.039124 | 0.039124 | 0.0 | 3.71 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.08 Other | | 0.1077 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 1545100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545100 -125.65166 -125.65166 85.817031 -4.0709858 13.382809 248.13927 -125.65166 0 1545200 -125.65376 -125.65376 0.8271112 0.83295059 1.3154463 0.33293676 -125.65376 0 1545300 -125.65378 -125.65378 -0.013904455 -0.21095024 0.010527611 0.15870927 -125.65378 0 1545400 -125.65378 -125.65378 0.070902589 -0.28733551 0.11561895 0.38442433 -125.65378 0 1545500 -125.65378 -125.65378 -0.0067059536 -0.038248614 0.010021498 0.0081092555 -125.65378 0 1545600 -125.65378 -125.65378 -0.013234444 -0.0091438449 -0.015949152 -0.014610334 -125.65378 0 1545700 -125.65378 -125.65378 -0.018951336 -0.029443653 0.031477081 -0.058887437 -125.65378 0 1545800 -125.65378 -125.65378 -0.0013948451 -0.0084097917 0.004144776 8.0480313e-05 -125.65378 0 1545900 -125.65378 -125.65378 4.3753866e-07 -1.4486659e-06 -1.5151962e-06 4.2764781e-06 -125.65378 0 1546000 -125.65378 -125.65378 3.4561092e-09 8.7201083e-09 -1.6316101e-08 1.7964321e-08 -125.65378 0 1546100 -125.65378 -125.65378 1.3263169e-09 1.7382182e-09 1.6853159e-09 5.554165e-10 -125.65378 0 1546140 -125.65378 -125.65378 8.5334033e-10 1.5403256e-10 5.2954343e-10 1.876445e-09 -125.65378 0 Loop time of 1.44687 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.651655099 -125.653780293 -125.653780293 Force two-norm initial, final = 0.628627 5.8226e-12 Force max component initial, final = 0.611929 4.62719e-12 Final line search alpha, max atom move = 1 4.62719e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 81.26 Neigh | 0.072982 | 0.072982 | 0.072982 | 0.0 | 5.04 Comm | 0.053588 | 0.053588 | 0.053588 | 0.0 | 3.70 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.07 Other | | 0.1433 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48848 ave 48848 max 48848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48848 Ave neighs/atom = 421.103 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546140 -125.58698 -125.58698 133.4149 -21.081775 26.915649 394.41084 -125.58698 0 1546200 -125.59191 -125.59191 -2.1019393 -5.1468297 3.5312457 -4.6902339 -125.59191 0 1546300 -125.59206 -125.59206 0.16181615 -0.73579652 1.0919498 0.12929517 -125.59206 0 1546400 -125.59206 -125.59206 0.12558311 -0.19526221 0.2935566 0.27845494 -125.59206 0 1546500 -125.59206 -125.59206 0.18666419 0.086875775 0.29511319 0.17800362 -125.59206 0 1546600 -125.59206 -125.59206 0.020166165 0.016089188 0.023418377 0.02099093 -125.59206 0 1546700 -125.59206 -125.59206 0.013787387 0.051537998 -0.00036276041 -0.0098130753 -125.59206 0 1546800 -125.59206 -125.59206 0.01235759 0.0071000925 0.023945304 0.0060273722 -125.59206 0 1546900 -125.59206 -125.59206 6.1762788e-05 -0.00014521302 -0.00029697545 0.00062747684 -125.59206 0 1547000 -125.59206 -125.59206 1.6385813e-08 8.115042e-08 5.0685531e-08 -8.2678511e-08 -125.59206 0 1547100 -125.59206 -125.59206 6.4008963e-08 3.9949958e-08 9.760678e-08 5.4470151e-08 -125.59206 0 1547200 -125.59206 -125.59206 9.5078084e-11 3.2297752e-10 8.8037178e-10 -9.1811506e-10 -125.59206 0 1547220 -125.59206 -125.59206 4.6684613e-10 -4.6937396e-10 1.8520979e-09 1.7814484e-11 -125.59206 0 Loop time of 1.52569 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.586978294 -125.592057706 -125.592057706 Force two-norm initial, final = 1.00098 5.02549e-12 Force max component initial, final = 0.972862 4.56974e-12 Final line search alpha, max atom move = 1 4.56974e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 80.50 Neigh | 0.089519 | 0.089519 | 0.089519 | 0.0 | 5.87 Comm | 0.056597 | 0.056597 | 0.056597 | 0.0 | 3.71 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.08 Other | | 0.15 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 96 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 : 1547220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547220 -125.51318 -125.51318 159.72483 -28.297511 33.809731 473.66228 -125.51318 0 1547300 -125.5201 -125.5201 4.6628954 16.807998 -7.1576694 4.3383579 -125.5201 0 1547400 -125.52026 -125.52026 0.49546443 1.1096161 1.7547887 -1.3780116 -125.52026 0 1547500 -125.52026 -125.52026 -0.34148208 -0.16262264 -0.49107356 -0.37075005 -125.52026 0 1547600 -125.52026 -125.52026 0.37274936 0.53890708 0.74529691 -0.16595591 -125.52026 0 1547700 -125.52026 -125.52026 0.0048205424 0.017825546 0.0050492665 -0.0084131852 -125.52026 0 1547800 -125.52026 -125.52026 0.025945529 0.018772265 0.041577234 0.017487089 -125.52026 0 1547900 -125.52026 -125.52026 0.0027238181 0.0018563237 0.0034794163 0.0028357143 -125.52026 0 1548000 -125.52026 -125.52026 -0.0012777931 -0.0011931184 -0.0013151472 -0.0013251136 -125.52026 0 1548100 -125.52026 -125.52026 -3.9480897e-09 3.715258e-08 3.1254665e-09 -5.2122315e-08 -125.52026 0 1548157 -125.52026 -125.52026 -1.9534348e-09 -2.9638258e-09 -1.1515818e-09 -1.7448967e-09 -125.52026 0 Loop time of 1.39101 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.51317773 -125.520261483 -125.520261483 Force two-norm initial, final = 1.20273 1.74327e-11 Force max component initial, final = 1.16875 7.31726e-12 Final line search alpha, max atom move = 1 7.31726e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 77.58 Neigh | 0.12388 | 0.12388 | 0.12388 | 0.0 | 8.91 Comm | 0.05315 | 0.05315 | 0.05315 | 0.0 | 3.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.08 Other | | 0.1335 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548157 -125.43977 -125.43977 163.90236 -36.602015 35.803551 492.50554 -125.43977 0 1548200 -125.44669 -125.44669 -27.728593 -34.512506 -14.823389 -33.849885 -125.44669 0 1548300 -125.44727 -125.44727 -4.1616681 -3.4120404 -7.3027076 -1.7702564 -125.44727 0 1548400 -125.44728 -125.44728 -0.13669506 0.21236788 -1.0207459 0.39829288 -125.44728 0 1548500 -125.44728 -125.44728 0.026245386 0.055909552 -0.039623879 0.062450485 -125.44728 0 1548600 -125.44728 -125.44728 -0.032944084 -0.059114227 -0.053266081 0.013548055 -125.44728 0 1548700 -125.44728 -125.44728 -0.010419203 -0.017537115 -0.019532271 0.0058117756 -125.44728 0 1548800 -125.44728 -125.44728 -0.003971034 -0.0090208835 -0.008406362 0.0055141435 -125.44728 0 1548900 -125.44728 -125.44728 -7.2300481e-05 -0.00053912082 -0.00047408652 0.00079630589 -125.44728 0 1549000 -125.44728 -125.44728 2.2495638e-07 3.0083228e-07 4.3345088e-07 -5.9414034e-08 -125.44728 0 1549059 -125.44728 -125.44728 -3.130223e-09 -9.2690334e-09 -1.8726225e-09 1.7509868e-09 -125.44728 0 Loop time of 1.34615 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.439767 -125.447277581 -125.447277581 Force two-norm initial, final = 1.25178 2.4929e-11 Force max component initial, final = 1.21576 2.28939e-11 Final line search alpha, max atom move = 1 2.28939e-11 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 77.63 Neigh | 0.11992 | 0.11992 | 0.11992 | 0.0 | 8.91 Comm | 0.050961 | 0.050961 | 0.050961 | 0.0 | 3.79 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.07 Other | | 0.1291 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 130 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549059 -125.48382 -125.48382 -75.896788 -15.92332 15.05972 -226.82676 -125.48382 0 1549100 -125.48559 -125.48559 -0.28326523 11.229775 -16.346514 4.2669436 -125.48559 0 1549200 -125.48571 -125.48571 1.3685649 2.6507573 0.91206713 0.5428701 -125.48571 0 1549300 -125.48571 -125.48571 0.042404784 0.086024871 0.082650764 -0.041461283 -125.48571 0 1549400 -125.48571 -125.48571 0.0039912223 0.088003283 -0.090509601 0.014479985 -125.48571 0 1549500 -125.48571 -125.48571 -0.003833831 -0.015321213 0.021978385 -0.018158666 -125.48571 0 1549600 -125.48571 -125.48571 0.00017323232 4.7083504e-05 -0.0016855916 0.0021582051 -125.48571 0 1549700 -125.48571 -125.48571 -0.00024564249 -0.00028071697 -0.00025731432 -0.00019889617 -125.48571 0 1549800 -125.48571 -125.48571 -3.3460994e-07 -2.4141923e-07 -2.5790966e-07 -5.0450093e-07 -125.48571 0 1549900 -125.48571 -125.48571 -2.8539942e-09 -1.520071e-08 6.4237037e-09 2.1502395e-10 -125.48571 0 1549921 -125.48571 -125.48571 -6.6051505e-10 -1.5388448e-09 -7.7233548e-10 3.2963513e-10 -125.48571 0 Loop time of 1.25202 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.483822631 -125.485713833 -125.485713833 Force two-norm initial, final = 0.576064 8.49058e-12 Force max component initial, final = 0.560178 3.7995e-12 Final line search alpha, max atom move = 1 3.7995e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9932 | 0.9932 | 0.9932 | 0.0 | 79.33 Neigh | 0.089114 | 0.089114 | 0.089114 | 0.0 | 7.12 Comm | 0.046976 | 0.046976 | 0.046976 | 0.0 | 3.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.08 Other | | 0.1216 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1549921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549921 -125.41206 -125.41206 148.8377 -47.629659 41.15291 452.98984 -125.41206 0 1550000 -125.41825 -125.41825 4.4949668 10.175201 0.26928045 3.040419 -125.41825 0 1550100 -125.41847 -125.41847 -7.5149018 -7.5137628 -7.931119 -7.0998237 -125.41847 0 1550200 -125.41848 -125.41848 0.17353422 0.23760748 0.79551529 -0.51252011 -125.41848 0 1550300 -125.41848 -125.41848 0.045571169 0.19696716 0.031662161 -0.091915816 -125.41848 0 1550400 -125.41848 -125.41848 0.015768375 0.062313087 0.048677653 -0.063685614 -125.41848 0 1550500 -125.41848 -125.41848 0.022264517 0.053946247 -0.014943032 0.027790336 -125.41848 0 1550600 -125.41848 -125.41848 0.034627952 0.024090027 0.05656673 0.0232271 -125.41848 0 1550700 -125.41848 -125.41848 -0.0034937558 -0.0025095565 -0.0043451984 -0.0036265126 -125.41848 0 1550800 -125.41848 -125.41848 0.00029280142 0.00053794993 0.00011075019 0.00022970413 -125.41848 0 1550900 -125.41848 -125.41848 -4.5868314e-06 -2.1518506e-05 -1.5077289e-06 9.2657409e-06 -125.41848 0 1551000 -125.41848 -125.41848 2.6275024e-07 -5.7316101e-07 -5.7987338e-06 7.1601456e-06 -125.41848 0 1551100 -125.41848 -125.41848 -6.0881158e-10 -3.9875671e-09 -8.0550566e-09 1.0216189e-08 -125.41848 0 1551146 -125.41848 -125.41848 4.1421988e-09 3.7811004e-11 3.9229934e-09 8.4657919e-09 -125.41848 0 Loop time of 1.76421 on 1 procs for 1225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.412060887 -125.418476809 -125.418476809 Force two-norm initial, final = 1.15611 2.32119e-11 Force max component initial, final = 1.11845 2.09014e-11 Final line search alpha, max atom move = 1 2.09014e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4049 | 1.4049 | 1.4049 | 0.0 | 79.63 Neigh | 0.11956 | 0.11956 | 0.11956 | 0.0 | 6.78 Comm | 0.06575 | 0.06575 | 0.06575 | 0.0 | 3.73 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.07 Other | | 0.1724 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551146 -125.35284 -125.35284 135.7828 -43.001012 36.60824 413.74118 -125.35284 0 1551200 -125.35787 -125.35787 -2.8672507 -4.6965794 0.89797905 -4.8031516 -125.35787 0 1551300 -125.35812 -125.35812 -14.41163 -14.643165 12.407297 -40.999022 -125.35812 0 1551400 -125.35813 -125.35813 -0.70370173 -0.36721729 -0.45605358 -1.2878343 -125.35813 0 1551500 -125.35813 -125.35813 0.12151526 0.11920017 0.14198614 0.10335947 -125.35813 0 1551600 -125.35813 -125.35813 0.0026284386 0.0060471425 0.00074416382 0.0010940093 -125.35813 0 1551700 -125.35813 -125.35813 -0.00022451882 0.00012708331 -0.0034760029 0.0026753631 -125.35813 0 1551800 -125.35813 -125.35813 0.0016003333 0.0036381595 0.0042963056 -0.0031334651 -125.35813 0 1551900 -125.35813 -125.35813 -0.00013571466 -0.00017697575 -8.4655208e-06 -0.00022170271 -125.35813 0 1552000 -125.35813 -125.35813 3.6243444e-08 -1.6458022e-07 3.4547994e-07 -7.2169396e-08 -125.35813 0 1552042 -125.35813 -125.35813 5.0299489e-09 4.3083047e-09 5.8013146e-09 4.9802274e-09 -125.35813 0 Loop time of 1.29728 on 1 procs for 896 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 = -125.352842777 -125.358128266 -125.358128266 Force two-norm initial, final = 1.05538 3.01479e-11 Force max component initial, final = 1.02198 1.43346e-11 Final line search alpha, max atom move = 1 1.43346e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 78.38 Neigh | 0.10075 | 0.10075 | 0.10075 | 0.0 | 7.77 Comm | 0.04839 | 0.04839 | 0.04839 | 0.0 | 3.73 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.1301 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 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 : 1552042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552042 -125.30261 -125.30261 117.3169 -36.633506 31.106261 357.47796 -125.30261 0 1552100 -125.3064 -125.3064 -4.6600086 -5.1500942 -0.0062707342 -8.823661 -125.3064 0 1552200 -125.30655 -125.30655 -0.56775485 -4.0485748 6.913341 -4.5680308 -125.30655 0 1552300 -125.30655 -125.30655 -0.36542352 -0.16986013 -0.54857887 -0.37783157 -125.30655 0 1552400 -125.30655 -125.30655 -0.0020947796 -0.032846821 -0.00015539403 0.026717876 -125.30655 0 1552500 -125.30655 -125.30655 0.00098376617 0.00052485525 -0.00045035969 0.002876803 -125.30655 0 1552547 -125.30655 -125.30655 -0.00041784468 -0.00013153533 -0.00065097477 -0.00047102395 -125.30655 0 Loop time of 0.779135 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.302613664 -125.306554694 -125.306554694 Force two-norm initial, final = 0.911447 2.11846e-06 Force max component initial, final = 0.883346 1.60909e-06 Final line search alpha, max atom move = 1 1.60909e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57875 | 0.57875 | 0.57875 | 0.0 | 74.28 Neigh | 0.096842 | 0.096842 | 0.096842 | 0.0 | 12.43 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 3.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.07 Other | | 0.07201 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552547 -125.262 -125.262 94.474093 -32.087188 24.304349 291.20512 -125.262 0 1552600 -125.26453 -125.26453 -4.6819862 -2.3009718 -7.1917467 -4.5532402 -125.26453 0 1552700 -125.26461 -125.26461 1.6093699 2.4368628 1.6426868 0.74856006 -125.26461 0 1552800 -125.26464 -125.26464 0.26686546 0.083249095 0.89465612 -0.17730883 -125.26464 0 1552900 -125.26464 -125.26464 0.020653153 0.14622431 -0.36861035 0.28434551 -125.26464 0 1553000 -125.26464 -125.26464 -0.028857096 -0.021681228 0.0030363934 -0.067926452 -125.26464 0 1553100 -125.26464 -125.26464 -0.0027511261 0.002883626 0.011251059 -0.022388064 -125.26464 0 1553200 -125.26464 -125.26464 0.00024513513 0.0011505775 0.0013342245 -0.0017493967 -125.26464 0 1553251 -125.26464 -125.26464 -0.00081892607 -0.0026055204 0.0015406783 -0.0013919362 -125.26464 0 Loop time of 1.09865 on 1 procs for 704 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 = -125.261997516 -125.264638238 -125.264638238 Force two-norm initial, final = 0.742835 8.27616e-06 Force max component initial, final = 0.719833 6.44274e-06 Final line search alpha, max atom move = 1 6.44274e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81211 | 0.81211 | 0.81211 | 0.0 | 73.92 Neigh | 0.14087 | 0.14087 | 0.14087 | 0.0 | 12.82 Comm | 0.043719 | 0.043719 | 0.043719 | 0.0 | 3.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.07 Other | | 0.1011 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553251 -125.2311 -125.2311 72.59489 -25.289467 18.764107 224.31003 -125.2311 0 1553300 -125.23258 -125.23258 -3.5146628 -3.4014497 -2.7410565 -4.4014821 -125.23258 0 1553400 -125.23265 -125.23265 0.095982575 -1.5554308 1.3732882 0.47009034 -125.23265 0 1553500 -125.23266 -125.23266 -0.40095622 0.22855986 -0.58285858 -0.84856993 -125.23266 0 1553600 -125.23266 -125.23266 -0.0014314455 -0.0072260647 -0.0042943439 0.0072260722 -125.23266 0 1553700 -125.23266 -125.23266 0.00099257973 0.00029626546 0.0054997985 -0.0028183247 -125.23266 0 1553800 -125.23266 -125.23266 -7.370656e-06 3.6969472e-06 -1.394513e-05 -1.1863785e-05 -125.23266 0 1553900 -125.23266 -125.23266 5.699378e-08 3.6554365e-08 2.7423988e-08 1.0700299e-07 -125.23266 0 1554000 -125.23266 -125.23266 -2.6259841e-09 -1.0596549e-10 9.2116246e-09 -1.6983611e-08 -125.23266 0 1554043 -125.23266 -125.23266 -1.3090421e-08 -5.7377052e-09 -2.8291696e-08 -5.2418618e-09 -125.23266 0 Loop time of 1.16839 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.231095176 -125.232657188 -125.232657188 Force two-norm initial, final = 0.572148 7.80287e-11 Force max component initial, final = 0.554636 6.99693e-11 Final line search alpha, max atom move = 1 6.99693e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91422 | 0.91422 | 0.91422 | 0.0 | 78.25 Neigh | 0.095967 | 0.095967 | 0.095967 | 0.0 | 8.21 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 3.79 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.07 Other | | 0.1129 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 1554043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554043 -125.20983 -125.20983 49.211926 -19.495694 13.113542 154.01793 -125.20983 0 1554100 -125.21054 -125.21054 2.2480754 2.561622 -0.079197786 4.261802 -125.21054 0 1554200 -125.21057 -125.21057 -0.59985957 -1.5612956 -0.52145101 0.28316795 -125.21057 0 1554300 -125.21057 -125.21057 0.040297055 0.045282452 0.085214187 -0.0096054732 -125.21057 0 1554400 -125.21057 -125.21057 -0.053874575 -0.0088179892 -0.082991858 -0.069813879 -125.21057 0 1554500 -125.21057 -125.21057 0.0011486726 0.00073451734 0.0026217102 8.9790257e-05 -125.21057 0 1554532 -125.21057 -125.21057 -6.2308336e-05 -0.00023190577 -0.00015045781 0.00019543857 -125.21057 0 Loop time of 0.773241 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.209826061 -125.210574204 -125.210574204 Force two-norm initial, final = 0.393515 8.46399e-07 Force max component initial, final = 0.380916 5.73649e-07 Final line search alpha, max atom move = 1 5.73649e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57994 | 0.57994 | 0.57994 | 0.0 | 75.00 Neigh | 0.089084 | 0.089084 | 0.089084 | 0.0 | 11.52 Comm | 0.030108 | 0.030108 | 0.030108 | 0.0 | 3.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.07342 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 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 : 1554532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554532 -125.1981 -125.1981 27.924825 -8.1197207 6.9812168 84.912978 -125.1981 0 1554600 -125.19832 -125.19832 -0.44767836 -0.31568147 -0.20377171 -0.8235819 -125.19832 0 1554700 -125.19833 -125.19833 0.016726907 0.53209125 -0.26886275 -0.21304778 -125.19833 0 1554800 -125.19833 -125.19833 -0.050139517 0.23105045 -0.23861584 -0.14285316 -125.19833 0 1554900 -125.19833 -125.19833 -0.0046593865 -0.005092794 0.0089155064 -0.017800872 -125.19833 0 1555000 -125.19833 -125.19833 0.0046954779 0.032161679 0.0032244323 -0.021299678 -125.19833 0 1555023 -125.19833 -125.19833 -0.00062899401 -0.0011575844 0.00027537225 -0.0010047699 -125.19833 0 Loop time of 0.73455 on 1 procs for 491 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 = -125.198095469 -125.198327825 -125.198327825 Force two-norm initial, final = 0.216234 5.24707e-06 Force max component initial, final = 0.210039 2.86366e-06 Final line search alpha, max atom move = 1 2.86366e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58179 | 0.58179 | 0.58179 | 0.0 | 79.20 Neigh | 0.051514 | 0.051514 | 0.051514 | 0.0 | 7.01 Comm | 0.027621 | 0.027621 | 0.027621 | 0.0 | 3.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.07299 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48568 ave 48568 max 48568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48568 Ave neighs/atom = 418.69 Neighbor list builds = 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 : 1555023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555023 -125.19578 -125.19578 6.4198819 -1.0944063 2.3725583 17.981494 -125.19578 0 1555100 -125.19579 -125.19579 -0.76547471 -1.8145413 -0.27197012 -0.2099127 -125.19579 0 1555200 -125.1958 -125.1958 -0.078175067 0.010222628 -0.17439738 -0.070350448 -125.1958 0 1555300 -125.1958 -125.1958 -0.019567481 -0.044253708 -0.017770941 0.0033222076 -125.1958 0 1555400 -125.1958 -125.1958 -0.00051447007 -0.0018894534 -0.002932091 0.0032781342 -125.1958 0 1555500 -125.1958 -125.1958 -0.00015375722 -0.00038737059 0.00048131729 -0.00055521835 -125.1958 0 1555600 -125.1958 -125.1958 -8.6227533e-06 -5.1889536e-05 2.1236681e-05 4.784595e-06 -125.1958 0 1555700 -125.1958 -125.1958 4.0674709e-05 5.323675e-05 1.5997088e-05 5.2790289e-05 -125.1958 0 1555715 -125.1958 -125.1958 -1.7157908e-06 1.7408675e-05 -1.5548651e-05 -7.0073964e-06 -125.1958 0 Loop time of 0.96421 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.195784788 -125.195795204 -125.195795204 Force two-norm initial, final = 0.0458768 6.56738e-08 Force max component initial, final = 0.0444828 4.30666e-08 Final line search alpha, max atom move = 1 4.30666e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81655 | 0.81655 | 0.81655 | 0.0 | 84.69 Neigh | 0.011291 | 0.011291 | 0.011291 | 0.0 | 1.17 Comm | 0.034215 | 0.034215 | 0.034215 | 0.0 | 3.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.1012 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48575 ave 48575 max 48575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48575 Ave neighs/atom = 418.75 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 : 1555715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555715 -125.20294 -125.20294 -15.80342 5.9651175 -4.2730372 -49.102339 -125.20294 0 1555800 -125.20302 -125.20302 -3.3949792 -2.591976 -7.0673762 -0.52558535 -125.20302 0 1555900 -125.20302 -125.20302 0.0012583475 -0.0056575795 -0.011138593 0.020571215 -125.20302 0 1556000 -125.20302 -125.20302 8.0013398e-05 0.00058402002 -0.00049928198 0.00015530215 -125.20302 0 1556100 -125.20302 -125.20302 0.00014411388 0.00023267705 8.2333867e-05 0.00011733073 -125.20302 0 1556200 -125.20302 -125.20302 1.5623223e-08 7.0415581e-09 2.5416809e-08 1.4411301e-08 -125.20302 0 1556252 -125.20302 -125.20302 1.6675551e-09 1.6779421e-08 -5.2551045e-09 -6.5216517e-09 -125.20302 0 Loop time of 0.75779 on 1 procs for 537 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 = -125.202941139 -125.203018783 -125.203018783 Force two-norm initial, final = 0.1253 4.84554e-11 Force max component initial, final = 0.121472 4.15075e-11 Final line search alpha, max atom move = 1 4.15075e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61748 | 0.61748 | 0.61748 | 0.0 | 81.48 Neigh | 0.037124 | 0.037124 | 0.037124 | 0.0 | 4.90 Comm | 0.027673 | 0.027673 | 0.027673 | 0.0 | 3.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.07483 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 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 : 1556252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556252 -125.21956 -125.21956 -35.38999 13.924099 -8.958902 -111.13517 -125.21956 0 1556300 -125.21995 -125.21995 -8.724366 -9.7724423 -12.128937 -4.2717189 -125.21995 0 1556400 -125.21998 -125.21998 1.1927235 0.56603875 1.6328916 1.37924 -125.21998 0 1556500 -125.21998 -125.21998 0.51900535 -0.051534642 0.70972244 0.89882826 -125.21998 0 1556600 -125.21998 -125.21998 0.20159426 0.35472392 0.18689143 0.063167441 -125.21998 0 1556700 -125.21998 -125.21998 -0.00061866092 -0.00086026882 -0.0013543525 0.00035863854 -125.21998 0 1556787 -125.21998 -125.21998 -0.00038582525 -0.0018773822 0.00037049338 0.00034941305 -125.21998 0 Loop time of 0.786361 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.219557741 -125.219979007 -125.219979007 Force two-norm initial, final = 0.283877 4.83108e-06 Force max component initial, final = 0.274918 4.64351e-06 Final line search alpha, max atom move = 1 4.64351e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60619 | 0.60619 | 0.60619 | 0.0 | 77.09 Neigh | 0.076081 | 0.076081 | 0.076081 | 0.0 | 9.68 Comm | 0.029978 | 0.029978 | 0.029978 | 0.0 | 3.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.07 Other | | 0.07344 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 1556787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556787 -125.24574 -125.24574 -56.909088 18.979462 -15.420567 -174.28616 -125.24574 0 1556800 -125.24662 -125.24662 24.512841 54.576076 2.5838732 16.378574 -125.24662 0 1556900 -125.24678 -125.24678 -0.72693495 1.5494452 -2.1011228 -1.6291272 -125.24678 0 1557000 -125.24678 -125.24678 0.53446548 0.1418091 0.64129688 0.82029047 -125.24678 0 1557100 -125.24679 -125.24679 0.064778843 -0.12308536 0.12102881 0.19639308 -125.24679 0 1557200 -125.24679 -125.24679 -0.004884003 -0.10644332 0.1261848 -0.034393487 -125.24679 0 1557300 -125.24679 -125.24679 0.021119572 -0.033939759 -0.049503052 0.14680153 -125.24679 0 1557400 -125.24679 -125.24679 0.075605755 0.14615418 0.021821261 0.058841821 -125.24679 0 1557500 -125.24679 -125.24679 0.044178407 -0.0045493858 0.048634627 0.088449981 -125.24679 0 1557600 -125.24679 -125.24679 0.0005944901 0.00078030789 -0.00066209271 0.0016652551 -125.24679 0 1557700 -125.24679 -125.24679 0.0009436513 -0.0033804854 0.0096857546 -0.0034743153 -125.24679 0 1557800 -125.24679 -125.24679 0.00021414982 0.00073173832 0.0023810494 -0.0024703382 -125.24679 0 1557900 -125.24679 -125.24679 2.2131301e-05 8.8579694e-06 1.6555505e-05 4.0980429e-05 -125.24679 0 1557996 -125.24679 -125.24679 3.9163744e-09 5.4684069e-09 -6.1372977e-10 6.8944459e-09 -125.24679 0 Loop time of 1.73817 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.245741583 -125.246785209 -125.246785209 Force two-norm initial, final = 0.444505 2.473e-11 Force max component initial, final = 0.431085 1.7053e-11 Final line search alpha, max atom move = 1 1.7053e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 81.05 Neigh | 0.088079 | 0.088079 | 0.088079 | 0.0 | 5.07 Comm | 0.06521 | 0.06521 | 0.06521 | 0.0 | 3.75 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.07 Other | | 0.1745 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557996 -125.28157 -125.28157 -76.109218 24.376994 -19.443054 -233.26159 -125.28157 0 1558000 -125.28237 -125.28237 -3.6354105 70.292782 179.95494 -261.15395 -125.28237 0 1558100 -125.28347 -125.28347 0.80634808 1.6341583 -0.21681219 1.0016981 -125.28347 0 1558200 -125.28349 -125.28349 -1.1471332 -1.1560852 -1.9151375 -0.37017708 -125.28349 0 1558300 -125.28349 -125.28349 0.22687261 0.22113175 0.13068686 0.32879923 -125.28349 0 1558400 -125.28349 -125.28349 -0.0028242433 0.038861871 -0.018740937 -0.028593663 -125.28349 0 1558500 -125.28349 -125.28349 -0.0014110018 -0.0033378337 -0.00078120663 -0.00011396499 -125.28349 0 1558600 -125.28349 -125.28349 -6.4744413e-06 3.4854397e-05 4.2836321e-06 -5.8561353e-05 -125.28349 0 1558656 -125.28349 -125.28349 -4.1856576e-07 3.1289554e-07 -1.3934968e-06 -1.7509606e-07 -125.28349 0 Loop time of 1.0433 on 1 procs for 660 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 = -125.281574483 -125.283491496 -125.283491496 Force two-norm initial, final = 0.594455 3.61196e-09 Force max component initial, final = 0.576845 3.44524e-09 Final line search alpha, max atom move = 1 3.44524e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77278 | 0.77278 | 0.77278 | 0.0 | 74.07 Neigh | 0.13171 | 0.13171 | 0.13171 | 0.0 | 12.62 Comm | 0.041566 | 0.041566 | 0.041566 | 0.0 | 3.98 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.09634 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 Neighbor list builds = 130 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 : 1558656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558656 -125.32711 -125.32711 -93.564334 29.759198 -24.035344 -286.41686 -125.32711 0 1558700 -125.32986 -125.32986 -6.5163942 5.3045263 -27.068772 2.2150635 -125.32986 0 1558800 -125.33007 -125.33007 0.70171869 -0.6231579 -0.28865416 3.0169681 -125.33007 0 1558900 -125.33009 -125.33009 -0.84310781 -0.64484964 -0.17145487 -1.7130189 -125.33009 0 1559000 -125.33009 -125.33009 0.28719216 0.41810321 0.26120178 0.18227148 -125.33009 0 1559100 -125.33009 -125.33009 -0.038262694 0.056263892 0.025127503 -0.19617948 -125.33009 0 1559200 -125.33009 -125.33009 0.0056969932 -0.0045568874 0.022346553 -0.00069868573 -125.33009 0 1559300 -125.33009 -125.33009 0.00036943832 0.0014491341 -0.0010099327 0.00066911363 -125.33009 0 1559353 -125.33009 -125.33009 -0.0043217198 -0.0038568424 -0.0043380813 -0.0047702359 -125.33009 0 Loop time of 1.05651 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.327114786 -125.330088097 -125.330088097 Force two-norm initial, final = 0.730116 1.88175e-05 Force max component initial, final = 0.70811 1.17936e-05 Final line search alpha, max atom move = 1 1.17936e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78394 | 0.78394 | 0.78394 | 0.0 | 74.20 Neigh | 0.13668 | 0.13668 | 0.13668 | 0.0 | 12.94 Comm | 0.0412 | 0.0412 | 0.0412 | 0.0 | 3.90 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.09383 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559353 -125.38187 -125.38187 -109.19 34.272164 -28.090488 -333.75169 -125.38187 0 1559400 -125.38577 -125.38577 -2.7321174 -24.456874 23.53611 -7.2755883 -125.38577 0 1559500 -125.38599 -125.38599 -0.40849498 0.0051258504 0.55883743 -1.7894482 -125.38599 0 1559600 -125.38601 -125.38601 0.10189701 0.13361837 0.42109877 -0.24902611 -125.38601 0 1559700 -125.38602 -125.38602 -0.0029026537 0.067405104 -0.047005837 -0.029107229 -125.38602 0 1559800 -125.38602 -125.38602 0.027245984 0.020947479 0.072729439 -0.011938967 -125.38602 0 1559900 -125.38602 -125.38602 0.021853046 0.10302417 0.097898288 -0.13536332 -125.38602 0 1560000 -125.38602 -125.38602 0.11157254 0.091199105 0.12025563 0.12326289 -125.38602 0 1560100 -125.38602 -125.38602 -0.024111132 -0.060073736 0.0044199498 -0.016679609 -125.38602 0 1560200 -125.38602 -125.38602 -0.00013574472 -0.00091446799 0.0027963112 -0.0022890774 -125.38602 0 1560300 -125.38602 -125.38602 -2.6673451e-06 3.3519904e-05 -1.1847043e-05 -2.9674896e-05 -125.38602 0 1560400 -125.38602 -125.38602 -3.2526888e-06 3.2232496e-05 -1.0349509e-05 -3.1641053e-05 -125.38602 0 1560500 -125.38602 -125.38602 -4.1464493e-08 7.0506843e-08 -1.8427398e-07 -1.0626344e-08 -125.38602 0 1560600 -125.38602 -125.38602 -2.5668078e-10 -2.3666356e-09 -2.096602e-09 3.6931952e-09 -125.38602 0 1560633 -125.38602 -125.38602 2.1096815e-10 -2.0893868e-09 4.3929696e-09 -1.6706784e-09 -125.38602 0 Loop time of 1.92051 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.381866052 -125.386015605 -125.386015605 Force two-norm initial, final = 0.850851 1.29523e-11 Force max component initial, final = 0.824874 1.08538e-11 Final line search alpha, max atom move = 1 1.08538e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 77.75 Neigh | 0.16935 | 0.16935 | 0.16935 | 0.0 | 8.82 Comm | 0.072444 | 0.072444 | 0.072444 | 0.0 | 3.77 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.07 Other | | 0.1839 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48713 ave 48713 max 48713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48713 Ave neighs/atom = 419.94 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560633 -125.44468 -125.44468 -121.65722 36.691188 -31.171446 -370.49141 -125.44468 0 1560700 -125.44981 -125.44981 -10.317941 -8.5099832 0.1373933 -22.581234 -125.44981 0 1560800 -125.44993 -125.44993 -0.42072591 -0.62195899 -0.12276513 -0.5174536 -125.44993 0 1560900 -125.44994 -125.44994 0.56789972 0.85902883 0.21799918 0.62667115 -125.44994 0 1561000 -125.44994 -125.44994 -0.0072839503 -0.08877155 0.021671862 0.045247837 -125.44994 0 1561100 -125.44994 -125.44994 0.028348244 0.089431523 -0.048208857 0.043822066 -125.44994 0 1561200 -125.44994 -125.44994 0.02668721 0.016042594 0.0015945251 0.062424513 -125.44994 0 1561300 -125.44994 -125.44994 -0.002244183 -0.0029532411 -0.00049941211 -0.003279896 -125.44994 0 1561400 -125.44994 -125.44994 -4.4512384e-06 -2.1905785e-05 1.1521789e-05 -2.9697195e-06 -125.44994 0 1561500 -125.44994 -125.44994 -3.6731972e-08 -4.9621221e-08 -1.7926261e-08 -4.2648434e-08 -125.44994 0 1561517 -125.44994 -125.44994 1.1441098e-09 1.1583412e-09 1.0067524e-09 1.2672358e-09 -125.44994 0 Loop time of 1.35817 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.444676693 -125.449937485 -125.449937485 Force two-norm initial, final = 0.944353 7.4669e-12 Force max component initial, final = 0.91534 3.13095e-12 Final line search alpha, max atom move = 1 3.13095e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 76.29 Neigh | 0.14128 | 0.14128 | 0.14128 | 0.0 | 10.40 Comm | 0.051987 | 0.051987 | 0.051987 | 0.0 | 3.83 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.07 Other | | 0.1277 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561517 -125.51313 -125.51313 -129.155 37.078861 -33.099343 -391.44453 -125.51313 0 1561600 -125.51896 -125.51896 8.2053689 19.003498 -19.6693 25.281908 -125.51896 0 1561700 -125.51909 -125.51909 -0.70806065 0.33694694 -0.34755511 -2.1135738 -125.51909 0 1561800 -125.51909 -125.51909 -0.30356111 -0.83440738 -0.55475422 0.47847827 -125.51909 0 1561900 -125.51909 -125.51909 0.017469312 -0.013895231 0.021685356 0.044617812 -125.51909 0 1562000 -125.51909 -125.51909 -0.063348143 -0.11033885 -0.0039380783 -0.075767503 -125.51909 0 1562100 -125.51909 -125.51909 -0.11872588 0.17910772 -0.19738811 -0.33789724 -125.51909 0 1562200 -125.51909 -125.51909 -0.036255176 -0.055807013 -0.013448044 -0.039510471 -125.51909 0 1562300 -125.51909 -125.51909 0.076244618 0.029184954 0.10101004 0.098538861 -125.51909 0 1562338 -125.51909 -125.51909 -0.0094102981 -0.0084908305 -0.011706921 -0.0080331422 -125.51909 0 Loop time of 1.23313 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.51312736 -125.519091319 -125.519091319 Force two-norm initial, final = 0.997454 4.78783e-05 Force max component initial, final = 0.966707 2.89009e-05 Final line search alpha, max atom move = 1 2.89009e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95883 | 0.95883 | 0.95883 | 0.0 | 77.76 Neigh | 0.10866 | 0.10866 | 0.10866 | 0.0 | 8.81 Comm | 0.046609 | 0.046609 | 0.046609 | 0.0 | 3.78 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.07 Other | | 0.1179 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562338 -125.58241 -125.58241 -130.7151 32.880839 -38.4942 -386.53193 -125.58241 0 1562400 -125.58811 -125.58811 -1.686481 -4.1502106 -8.0165609 7.1073285 -125.58811 0 1562500 -125.58827 -125.58827 -1.414747 -3.0489603 -1.5355134 0.34023278 -125.58827 0 1562600 -125.58828 -125.58828 0.034687986 -0.72156544 -0.42440864 1.250038 -125.58828 0 1562700 -125.58828 -125.58828 0.69217053 0.83473701 -0.35001481 1.5917894 -125.58828 0 1562800 -125.58828 -125.58828 0.009929686 -0.16770321 0.22258466 -0.025092396 -125.58828 0 1562900 -125.58828 -125.58828 0.10511627 0.39522972 -0.12044296 0.040562067 -125.58828 0 1563000 -125.58828 -125.58828 0.08415987 0.0080521959 0.0051545804 0.23927283 -125.58828 0 1563100 -125.58828 -125.58828 0.0036760152 0.0099639923 -0.0040636691 0.0051277225 -125.58828 0 1563200 -125.58828 -125.58828 3.7675758e-05 4.5519794e-05 3.8286344e-05 2.9221137e-05 -125.58828 0 1563300 -125.58828 -125.58828 7.8488732e-07 -3.4059027e-07 1.8995688e-06 7.956834e-07 -125.58828 0 1563368 -125.58828 -125.58828 1.3557847e-08 3.1183652e-08 -6.1498515e-09 1.563974e-08 -125.58828 0 Loop time of 1.53647 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.582414214 -125.588277871 -125.588277871 Force two-norm initial, final = 0.985338 1.03368e-10 Force max component initial, final = 0.954172 7.69361e-11 Final line search alpha, max atom move = 1 7.69361e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 79.07 Neigh | 0.11224 | 0.11224 | 0.11224 | 0.0 | 7.30 Comm | 0.057237 | 0.057237 | 0.057237 | 0.0 | 3.73 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.07 Other | | 0.1508 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563368 -125.64462 -125.64462 -114.32918 28.080246 -33.625706 -337.44208 -125.64462 0 1563400 -125.64875 -125.64875 -18.375016 -19.322647 -3.1642975 -32.638102 -125.64875 0 1563500 -125.64911 -125.64911 0.02456195 -1.4207274 1.2679784 0.22643489 -125.64911 0 1563600 -125.64912 -125.64912 -0.82657124 -1.391367 -0.51007341 -0.57827334 -125.64912 0 1563700 -125.64912 -125.64912 0.081996008 0.28501251 -0.088496222 0.049471736 -125.64912 0 1563800 -125.64912 -125.64912 0.0050946972 -0.082345078 0.0025932664 0.095035903 -125.64912 0 1563900 -125.64912 -125.64912 -0.0078488436 -0.010231917 -0.0020078231 -0.011306791 -125.64912 0 1564000 -125.64912 -125.64912 0.0030801417 -0.00067747468 0.0016957618 0.0082221381 -125.64912 0 1564100 -125.64912 -125.64912 8.9046e-06 7.5875697e-07 1.9385288e-06 2.4016514e-05 -125.64912 0 1564200 -125.64912 -125.64912 1.731848e-08 4.7442662e-10 -1.295079e-08 6.4431805e-08 -125.64912 0 1564219 -125.64912 -125.64912 -1.0651347e-08 -4.9666008e-08 3.2556809e-08 -1.4844841e-08 -125.64912 0 Loop time of 1.299 on 1 procs for 851 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 = -125.644619926 -125.64912435 -125.64912435 Force two-norm initial, final = 0.860231 1.51338e-10 Force max component initial, final = 0.83265 1.22492e-10 Final line search alpha, max atom move = 1 1.22492e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 77.52 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 9.01 Comm | 0.049076 | 0.049076 | 0.049076 | 0.0 | 3.78 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1247 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 126 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 : 1564219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564219 -125.68882 -125.68882 -78.604063 20.936193 -24.296318 -232.45206 -125.68882 0 1564300 -125.69089 -125.69089 -3.4728321 5.3803952 -5.1190681 -10.679823 -125.69089 0 1564400 -125.69095 -125.69095 0.1665415 0.89465548 0.49859719 -0.89362816 -125.69095 0 1564500 -125.69095 -125.69095 -0.0063731992 -0.071949539 -0.067527906 0.12035785 -125.69095 0 1564600 -125.69095 -125.69095 -0.02544576 0.049713669 -0.1974759 0.071424955 -125.69095 0 1564700 -125.69095 -125.69095 0.024338105 0.068317695 -0.02548372 0.030180341 -125.69095 0 1564800 -125.69095 -125.69095 0.0033934101 0.004428652 -0.0010401036 0.0067916819 -125.69095 0 1564900 -125.69095 -125.69095 -0.0012608267 -0.0026092709 -0.00085191333 -0.00032129595 -125.69095 0 1565000 -125.69095 -125.69095 2.2888922e-08 4.2741555e-06 -3.617072e-06 -5.884168e-07 -125.69095 0 1565100 -125.69095 -125.69095 -2.0860988e-09 -4.7346877e-08 2.0790208e-08 2.0298372e-08 -125.69095 0 1565191 -125.69095 -125.69095 -1.5974571e-09 -1.3117576e-09 -1.4632049e-09 -2.0174088e-09 -125.69095 0 Loop time of 1.44323 on 1 procs for 972 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 = -125.688824177 -125.690950844 -125.690950844 Force two-norm initial, final = 0.593415 8.4683e-12 Force max component initial, final = 0.573384 4.97659e-12 Final line search alpha, max atom move = 1 4.97659e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 77.31 Neigh | 0.13456 | 0.13456 | 0.13456 | 0.0 | 9.32 Comm | 0.056052 | 0.056052 | 0.056052 | 0.0 | 3.88 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Other | | 0.1356 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48893 ave 48893 max 48893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48893 Ave neighs/atom = 421.491 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565191 -125.70359 -125.70359 -25.163034 9.0344067 -10.411109 -74.112399 -125.70359 0 1565200 -125.70373 -125.70373 -6.32516 -2.5232969 -1.6879865 -14.764197 -125.70373 0 1565300 -125.7038 -125.7038 0.023167885 0.057006699 0.0049206948 0.0075762615 -125.7038 0 1565400 -125.7038 -125.7038 0.0096255926 0.04388555 0.030522924 -0.045531696 -125.7038 0 1565500 -125.7038 -125.7038 -0.10900088 -0.10809107 -0.090027911 -0.12888366 -125.7038 0 1565600 -125.7038 -125.7038 0.0012816261 7.2084911e-05 -0.0011586537 0.0049314472 -125.7038 0 1565700 -125.7038 -125.7038 0.0045733329 0.015648789 0.00040227566 -0.0023310662 -125.7038 0 1565800 -125.7038 -125.7038 1.9733569e-05 3.6624929e-05 2.6509352e-05 -3.9335741e-06 -125.7038 0 1565855 -125.7038 -125.7038 0.00022599226 -0.00055007217 0.00028036375 0.00094768521 -125.7038 0 Loop time of 0.932451 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.703591788 -125.703800941 -125.703800941 Force two-norm initial, final = 0.190572 2.80082e-06 Force max component initial, final = 0.18277 2.33715e-06 Final line search alpha, max atom move = 1 2.33715e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75883 | 0.75883 | 0.75883 | 0.0 | 81.38 Neigh | 0.046571 | 0.046571 | 0.046571 | 0.0 | 4.99 Comm | 0.034682 | 0.034682 | 0.034682 | 0.0 | 3.72 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.08 Other | | 0.09149 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1565855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565855 -125.68353 -125.68353 40.975282 -2.1696929 7.744953 117.35059 -125.68353 0 1565900 -125.68399 -125.68399 -1.930372 -2.5429956 -2.3523232 -0.89579708 -125.68399 0 1566000 -125.68402 -125.68402 -0.60062098 -2.2963071 -0.25315428 0.74759843 -125.68402 0 1566100 -125.68402 -125.68402 0.11233829 0.051789178 0.21086289 0.074362802 -125.68402 0 1566200 -125.68402 -125.68402 -0.0021402988 -0.0072957482 0.0017329653 -0.00085811332 -125.68402 0 1566300 -125.68402 -125.68402 3.7881134e-05 3.6808993e-05 3.7741821e-05 3.9092588e-05 -125.68402 0 1566400 -125.68402 -125.68402 4.0665363e-09 4.4644828e-09 3.5199653e-09 4.2151608e-09 -125.68402 0 1566453 -125.68402 -125.68402 -1.2090904e-09 -1.1233957e-09 -1.0480148e-09 -1.4558607e-09 -125.68402 0 Loop time of 0.884774 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.683527703 -125.684019911 -125.684019911 Force two-norm initial, final = 0.297475 7.59708e-12 Force max component initial, final = 0.28938 3.58998e-12 Final line search alpha, max atom move = 1 3.58998e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70783 | 0.70783 | 0.70783 | 0.0 | 80.00 Neigh | 0.055896 | 0.055896 | 0.055896 | 0.0 | 6.32 Comm | 0.032811 | 0.032811 | 0.032811 | 0.0 | 3.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.08 Other | | 0.08741 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48853 ave 48853 max 48853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48853 Ave neighs/atom = 421.147 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 : 1566453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566453 -125.63362 -125.63362 98.031948 -20.525803 23.485427 291.13622 -125.63362 0 1566500 -125.63636 -125.63636 -1.52954 5.800198 -11.14154 0.7527221 -125.63636 0 1566600 -125.63654 -125.63654 6.1390452 4.7796118 10.20094 3.4365833 -125.63654 0 1566700 -125.63654 -125.63654 0.047402193 0.33182113 -0.22243773 0.032823178 -125.63654 0 1566800 -125.63654 -125.63654 -0.12051395 -0.28476149 -0.0034227917 -0.073357577 -125.63654 0 1566900 -125.63654 -125.63654 0.022105025 0.050133052 0.012331185 0.003850837 -125.63654 0 1567000 -125.63654 -125.63654 0.0012894375 0.00022220409 0.0012777213 0.0023683871 -125.63654 0 1567100 -125.63654 -125.63654 0.00019196005 0.00054817015 -8.6091526e-05 0.00011380152 -125.63654 0 1567200 -125.63654 -125.63654 -6.5778678e-07 0.00018426246 0.00024168931 -0.00042792514 -125.63654 0 1567300 -125.63654 -125.63654 -5.8700509e-08 -4.3514561e-08 -7.6398745e-08 -5.6188221e-08 -125.63654 0 1567400 -125.63654 -125.63654 -1.0684406e-08 -7.9512611e-09 -1.9295325e-08 -4.806633e-09 -125.63654 0 1567452 -125.63654 -125.63654 -8.2921823e-09 8.1204963e-09 -1.8363341e-08 -1.4633702e-08 -125.63654 0 Loop time of 1.41407 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.633624559 -125.636542495 -125.636542495 Force two-norm initial, final = 0.740725 6.84182e-11 Force max component initial, final = 0.718004 4.52973e-11 Final line search alpha, max atom move = 1 4.52973e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 80.97 Neigh | 0.077172 | 0.077172 | 0.077172 | 0.0 | 5.46 Comm | 0.05183 | 0.05183 | 0.05183 | 0.0 | 3.67 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.07 Other | | 0.1389 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 1567452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567452 -125.5662 -125.5662 140.73476 -30.479308 33.771451 418.91213 -125.5662 0 1567500 -125.5716 -125.5716 15.629545 38.306121 -3.8391323 12.421646 -125.5716 0 1567600 -125.57184 -125.57184 -2.5298159 0.82883486 -2.9793166 -5.438966 -125.57184 0 1567700 -125.57185 -125.57185 0.35937836 0.056237022 0.51495591 0.50694214 -125.57185 0 1567800 -125.57185 -125.57185 -0.20410623 -0.42951958 -0.024289221 -0.1585099 -125.57185 0 1567900 -125.57185 -125.57185 0.026955986 0.3237412 -0.057876972 -0.18499627 -125.57185 0 1568000 -125.57185 -125.57185 0.0017587698 0.0016771208 0.0012830404 0.0023161483 -125.57185 0 1568100 -125.57185 -125.57185 1.9617671e-07 -7.1615002e-06 3.3948773e-05 -2.6198743e-05 -125.57185 0 1568200 -125.57185 -125.57185 -2.3587228e-07 8.7141461e-06 -7.7531469e-06 -1.6686161e-06 -125.57185 0 1568294 -125.57185 -125.57185 -9.5980117e-09 -9.0738298e-09 7.9726931e-10 -2.0517475e-08 -125.57185 0 Loop time of 1.28843 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.566204036 -125.571852246 -125.571852246 Force two-norm initial, final = 1.06515 5.57572e-11 Force max component initial, final = 1.03339 5.06097e-11 Final line search alpha, max atom move = 1 5.06097e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97281 | 0.97281 | 0.97281 | 0.0 | 75.50 Neigh | 0.1456 | 0.1456 | 0.1456 | 0.0 | 11.30 Comm | 0.049892 | 0.049892 | 0.049892 | 0.0 | 3.87 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.119 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568294 -125.49338 -125.49338 159.77148 -35.689709 40.264158 474.73998 -125.49338 0 1568300 -125.4981 -125.4981 -91.807454 -143.50039 -93.455109 -38.466859 -125.4981 0 1568400 -125.50042 -125.50042 -1.945846 -7.7820893 7.9534747 -6.0089235 -125.50042 0 1568500 -125.50045 -125.50045 -0.049660965 -0.10887643 -0.085012267 0.0449058 -125.50045 0 1568600 -125.50045 -125.50045 -0.13212412 0.24208901 0.045735032 -0.68419639 -125.50045 0 1568700 -125.50045 -125.50045 0.057958729 0.059063523 0.077041743 0.03777092 -125.50045 0 1568800 -125.50045 -125.50045 4.1606473e-05 0.00017357578 -0.00042276897 0.00037401261 -125.50045 0 1568900 -125.50045 -125.50045 1.4075553e-06 2.6142728e-06 1.0837832e-05 -9.229439e-06 -125.50045 0 1569000 -125.50045 -125.50045 8.4168094e-08 9.2508678e-08 8.3631394e-08 7.636421e-08 -125.50045 0 1569100 -125.50045 -125.50045 -1.6585474e-09 -1.8545229e-09 -2.1992258e-09 -9.2189347e-10 -125.50045 0 1569154 -125.50045 -125.50045 -1.37746e-10 -2.9311282e-09 -7.9960674e-10 3.3174969e-09 -125.50045 0 Loop time of 1.22264 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.493383927 -125.500451009 -125.500451009 Force two-norm initial, final = 1.20774 1.13487e-11 Force max component initial, final = 1.17155 8.18628e-12 Final line search alpha, max atom move = 1 8.18628e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97113 | 0.97113 | 0.97113 | 0.0 | 79.43 Neigh | 0.087249 | 0.087249 | 0.087249 | 0.0 | 7.14 Comm | 0.045412 | 0.045412 | 0.045412 | 0.0 | 3.71 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.08 Other | | 0.1177 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 1569154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569154 -125.42307 -125.42307 157.65763 -42.462091 39.657775 475.7772 -125.42307 0 1569200 -125.42965 -125.42965 -65.705823 -24.240487 -116.11825 -56.758727 -125.42965 0 1569300 -125.43006 -125.43006 2.9047288 6.6535822 0.18470082 1.8759035 -125.43006 0 1569400 -125.43007 -125.43007 -0.14364665 0.76103144 -1.1455823 -0.046389099 -125.43007 0 1569500 -125.43007 -125.43007 -0.20360766 -0.53568412 -0.10644901 0.031310153 -125.43007 0 1569600 -125.43007 -125.43007 -0.00029347011 -0.092319167 0.091461209 -2.2451572e-05 -125.43007 0 1569700 -125.43007 -125.43007 -0.0011513105 -0.0054351386 0.0006587744 0.0013224328 -125.43007 0 1569760 -125.43007 -125.43007 0.011426484 0.018862283 0.026634338 -0.011217169 -125.43007 0 Loop time of 0.967232 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.423068258 -125.430071426 -125.430071426 Force two-norm initial, final = 1.2116 8.80769e-05 Force max component initial, final = 1.17461 6.57797e-05 Final line search alpha, max atom move = 1 6.57797e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70891 | 0.70891 | 0.70891 | 0.0 | 73.29 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 13.53 Comm | 0.038116 | 0.038116 | 0.038116 | 0.0 | 3.94 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.07 Other | | 0.08854 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 135 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 : 1569760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569760 -125.35958 -125.35958 147.46605 -40.439317 35.348737 447.48872 -125.35958 0 1569800 -125.36515 -125.36515 -2.361516 -1.5355318 55.383743 -60.93276 -125.36515 0 1569900 -125.36563 -125.36563 -10.161479 -6.5731112 -18.862878 -5.0484471 -125.36563 0 1570000 -125.36564 -125.36564 -0.48828384 -0.76865149 -1.6263922 0.93019213 -125.36564 0 1570100 -125.36564 -125.36564 -0.24698973 0.077694576 -0.49016419 -0.32849958 -125.36564 0 1570200 -125.36564 -125.36564 0.060967008 0.048284133 0.030359779 0.10425711 -125.36564 0 1570300 -125.36564 -125.36564 0.004559894 -0.041480476 0.0098356621 0.045324496 -125.36564 0 1570400 -125.36564 -125.36564 0.070638826 0.06464753 0.080118382 0.067150565 -125.36564 0 1570500 -125.36564 -125.36564 -0.0061173934 -0.0058589845 -0.0079957955 -0.0044974002 -125.36564 0 1570600 -125.36564 -125.36564 -7.8524359e-05 -9.130792e-05 -6.0742181e-05 -8.3522977e-05 -125.36564 0 1570700 -125.36564 -125.36564 9.311199e-07 1.0446012e-06 9.8070305e-07 7.6805545e-07 -125.36564 0 1570800 -125.36564 -125.36564 4.0493573e-08 1.5774866e-07 -5.4987706e-08 1.8719765e-08 -125.36564 0 1570895 -125.36564 -125.36564 -1.2828681e-08 -5.5166272e-09 -1.9912732e-08 -1.3056683e-08 -125.36564 0 Loop time of 1.60254 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 = -125.359577057 -125.365636649 -125.365636649 Force two-norm initial, final = 1.13869 6.11313e-11 Force max component initial, final = 1.10525 4.92004e-11 Final line search alpha, max atom move = 1 4.92004e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 79.86 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 6.72 Comm | 0.059647 | 0.059647 | 0.059647 | 0.0 | 3.72 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.08 Other | | 0.1539 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 120 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 : 1570895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570895 -125.30494 -125.30494 127.88995 -37.267658 30.838016 390.09948 -125.30494 0 1570900 -125.30749 -125.30749 -453.26273 -532.23741 -486.06427 -341.48652 -125.30749 0 1571000 -125.30956 -125.30956 -4.3498448 -13.274305 -6.5604356 6.785206 -125.30956 0 1571100 -125.3096 -125.3096 0.43716528 0.41243989 1.030191 -0.13113507 -125.3096 0 1571200 -125.3096 -125.3096 -0.081724927 0.0020213418 -0.11740193 -0.12979419 -125.3096 0 1571300 -125.3096 -125.3096 -0.087773844 -0.14317197 -0.23254685 0.11239729 -125.3096 0 1571400 -125.3096 -125.3096 -0.12797792 -0.22067771 -0.20561049 0.042354447 -125.3096 0 1571500 -125.3096 -125.3096 -0.027997365 0.014494118 -0.071227095 -0.027259119 -125.3096 0 1571600 -125.3096 -125.3096 -0.00040159284 -0.00080308723 0.00041676971 -0.00081846101 -125.3096 0 1571700 -125.3096 -125.3096 -0.0014978947 -0.0028575619 -0.00099230465 -0.00064381773 -125.3096 0 1571800 -125.3096 -125.3096 -2.0371625e-05 -2.0204638e-05 -1.4084593e-05 -2.6825645e-05 -125.3096 0 1571900 -125.3096 -125.3096 -1.8394604e-06 1.6217854e-05 -1.052858e-06 -2.0683378e-05 -125.3096 0 1571986 -125.3096 -125.3096 4.4435532e-07 5.353818e-07 3.7671773e-07 4.2096644e-07 -125.3096 0 Loop time of 1.58126 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.304938856 -125.309602201 -125.309602201 Force two-norm initial, final = 0.993373 1.94473e-09 Force max component initial, final = 0.963908 1.32347e-09 Final line search alpha, max atom move = 1 1.32347e-09 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 79.65 Neigh | 0.10693 | 0.10693 | 0.10693 | 0.0 | 6.76 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 3.72 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.07 Other | | 0.1545 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 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 : 1571986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571986 -125.2598 -125.2598 105.41116 -34.21407 25.0591 325.38846 -125.2598 0 1572000 -125.26242 -125.26242 1.2334772 -8.9903393 23.477718 -10.786947 -125.26242 0 1572100 -125.26304 -125.26304 17.345966 1.4789887 30.558826 20.000083 -125.26304 0 1572200 -125.26307 -125.26307 -0.091738657 -0.64410956 0.15433922 0.21455436 -125.26307 0 1572300 -125.26307 -125.26307 -0.11423716 -0.19770057 0.097063971 -0.24207487 -125.26307 0 1572400 -125.26307 -125.26307 0.005779641 0.066360473 0.11351801 -0.16253956 -125.26307 0 1572500 -125.26307 -125.26307 -0.0016902374 0.0019884982 -0.0038974067 -0.0031618036 -125.26307 0 1572600 -125.26307 -125.26307 -0.00039233858 -0.00053996953 -0.00040518641 -0.00023185981 -125.26307 0 1572700 -125.26307 -125.26307 8.3770038e-05 8.8699883e-05 7.3310844e-05 8.9299387e-05 -125.26307 0 1572800 -125.26307 -125.26307 -8.1481594e-10 -3.4854122e-11 -5.1248926e-10 -1.8971044e-09 -125.26307 0 1572849 -125.26307 -125.26307 3.9228615e-11 -1.1657101e-09 -6.6726779e-10 1.9506637e-09 -125.26307 0 Loop time of 1.28395 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.259796411 -125.263067604 -125.263067604 Force two-norm initial, final = 0.829209 1.05175e-11 Force max component initial, final = 0.804315 4.82171e-12 Final line search alpha, max atom move = 1 4.82171e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 79.88 Neigh | 0.080205 | 0.080205 | 0.080205 | 0.0 | 6.25 Comm | 0.048598 | 0.048598 | 0.048598 | 0.0 | 3.78 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.08 Other | | 0.1284 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 1572849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572849 -125.22439 -125.22439 82.687117 -27.687397 19.117985 256.63076 -125.22439 0 1572900 -125.22631 -125.22631 10.925302 3.2999166 14.962797 14.513193 -125.22631 0 1573000 -125.22644 -125.22644 0.27551136 -0.1729154 1.3842272 -0.38477776 -125.22644 0 1573100 -125.22644 -125.22644 -0.026092155 0.019477697 -0.18761809 0.089863929 -125.22644 0 1573200 -125.22644 -125.22644 -0.13211531 -0.11157866 -0.15346348 -0.1313038 -125.22644 0 1573300 -125.22644 -125.22644 0.022449128 0.14861618 -0.14477459 0.0635058 -125.22644 0 1573400 -125.22644 -125.22644 0.00097608944 0.0072635551 -0.0091292042 0.0047939174 -125.22644 0 1573425 -125.22644 -125.22644 -2.3155959e-05 -0.0048549986 0.0034194028 0.0013661279 -125.22644 0 Loop time of 0.874966 on 1 procs for 576 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 = -125.224386977 -125.226440738 -125.226440738 Force two-norm initial, final = 0.654036 3.34143e-05 Force max component initial, final = 0.634561 1.20082e-05 Final line search alpha, max atom move = 1 1.20082e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64346 | 0.64346 | 0.64346 | 0.0 | 73.54 Neigh | 0.11884 | 0.11884 | 0.11884 | 0.0 | 13.58 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 3.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.07 Other | | 0.07752 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 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 : 1573425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573425 -125.19858 -125.19858 59.196837 -22.561098 13.715027 186.43658 -125.19858 0 1573500 -125.19965 -125.19965 0.64251216 1.4564463 1.1424123 -0.67132211 -125.19965 0 1573600 -125.19968 -125.19968 -0.45905638 -2.1389694 1.153912 -0.39211177 -125.19968 0 1573700 -125.19968 -125.19968 -0.084032038 -0.050360444 0.033218452 -0.23495412 -125.19968 0 1573800 -125.19968 -125.19968 -0.0055759458 -0.017271747 0.0063991268 -0.0058552171 -125.19968 0 1573900 -125.19968 -125.19968 -0.00062525859 -0.0004201991 -0.00097817177 -0.0004774049 -125.19968 0 1574000 -125.19968 -125.19968 -1.5685758e-06 5.1003514e-06 2.7015312e-06 -1.250761e-05 -125.19968 0 1574005 -125.19968 -125.19968 2.866415e-05 4.9755932e-05 6.0772504e-05 -2.4535985e-05 -125.19968 0 Loop time of 0.863647 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.198580206 -125.199680404 -125.199680404 Force two-norm initial, final = 0.475816 2.04017e-07 Force max component initial, final = 0.461114 1.50335e-07 Final line search alpha, max atom move = 1 1.50335e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66732 | 0.66732 | 0.66732 | 0.0 | 77.27 Neigh | 0.080856 | 0.080856 | 0.080856 | 0.0 | 9.36 Comm | 0.032933 | 0.032933 | 0.032933 | 0.0 | 3.81 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.08181 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574005 -125.18229 -125.18229 38.569961 -13.538204 9.5802986 119.66779 -125.18229 0 1574100 -125.18273 -125.18273 0.9849475 2.3987351 -3.4954537 4.051561 -125.18273 0 1574200 -125.18274 -125.18274 -0.12744878 -0.095358593 -0.12302637 -0.16396139 -125.18274 0 1574300 -125.18274 -125.18274 -0.077461229 -0.047801711 -0.068285618 -0.11629636 -125.18274 0 1574400 -125.18274 -125.18274 0.04899171 0.083509734 0.033683638 0.029781758 -125.18274 0 1574500 -125.18274 -125.18274 0.0029891148 -0.029716292 -0.0019070362 0.040590673 -125.18274 0 1574600 -125.18274 -125.18274 -0.027563866 -0.0020531011 -0.033623208 -0.047015288 -125.18274 0 1574700 -125.18274 -125.18274 0.0010046626 0.0026883619 0.00075969418 -0.00043406838 -125.18274 0 1574800 -125.18274 -125.18274 9.0883429e-06 -9.5863462e-05 0.00013756938 -1.4440889e-05 -125.18274 0 1574900 -125.18274 -125.18274 -5.2400559e-09 4.7391229e-09 1.1725123e-08 -3.2184414e-08 -125.18274 0 1575000 -125.18274 -125.18274 -2.3485509e-09 -5.1962986e-10 -3.8742812e-09 -2.6517416e-09 -125.18274 0 1575014 -125.18274 -125.18274 -1.1248186e-09 -1.5627953e-09 -2.1147741e-09 3.0311365e-10 -125.18274 0 Loop time of 1.44142 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.182290329 -125.182740676 -125.182740676 Force two-norm initial, final = 0.305097 1.10694e-11 Force max component initial, final = 0.296031 5.23206e-12 Final line search alpha, max atom move = 1 5.23206e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 81.55 Neigh | 0.067089 | 0.067089 | 0.067089 | 0.0 | 4.65 Comm | 0.052664 | 0.052664 | 0.052664 | 0.0 | 3.65 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.07 Other | | 0.1449 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 1575014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575014 -125.17539 -125.17539 16.889992 -3.9730248 3.8275313 50.815468 -125.17539 0 1575100 -125.17547 -125.17547 -0.49543945 -0.29784589 -0.64964654 -0.53882591 -125.17547 0 1575200 -125.17547 -125.17547 -0.057807072 0.04358582 -0.030546522 -0.18646051 -125.17547 0 1575300 -125.17547 -125.17547 -0.012877599 -0.029148555 -0.013447044 0.0039628029 -125.17547 0 1575400 -125.17547 -125.17547 0.0062980252 0.018598314 0.039502392 -0.03920663 -125.17547 0 1575500 -125.17547 -125.17547 0.00027230653 0.00052219562 -8.338183e-05 0.00037810579 -125.17547 0 1575600 -125.17547 -125.17547 1.6982635e-05 4.7861342e-05 -2.5753727e-05 2.884029e-05 -125.17547 0 1575700 -125.17547 -125.17547 -2.4842874e-07 -1.6241387e-07 -5.2311429e-07 -5.9758051e-08 -125.17547 0 1575729 -125.17547 -125.17547 -9.4364503e-08 -8.0367625e-11 -4.5055056e-07 1.6753742e-07 -125.17547 0 Loop time of 0.999016 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.175389886 -125.175473278 -125.175473278 Force two-norm initial, final = 0.129137 1.52766e-09 Force max component initial, final = 0.125722 1.11476e-09 Final line search alpha, max atom move = 1 1.11476e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82708 | 0.82708 | 0.82708 | 0.0 | 82.79 Neigh | 0.03255 | 0.03255 | 0.03255 | 0.0 | 3.26 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 3.63 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.1022 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 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 : 1575729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575729 -125.17784 -125.17784 -5.4515778 1.2638541 -0.63908265 -16.979505 -125.17784 0 1575800 -125.17785 -125.17785 0.08397792 0.10173719 0.088653895 0.061542677 -125.17785 0 1575900 -125.17785 -125.17785 -0.018569655 -0.019315793 -0.0065595727 -0.029833601 -125.17785 0 1576000 -125.17785 -125.17785 -0.038355669 -0.050164082 -0.019289503 -0.045613422 -125.17785 0 1576100 -125.17785 -125.17785 -0.00018763119 -0.00091191249 -6.1774649e-05 0.00041079356 -125.17785 0 1576200 -125.17785 -125.17785 9.6335785e-06 1.0192233e-05 8.5140239e-06 1.0194479e-05 -125.17785 0 1576300 -125.17785 -125.17785 -2.0052949e-08 -4.5511178e-08 -2.8378032e-08 1.3730363e-08 -125.17785 0 1576400 -125.17785 -125.17785 -9.3234142e-09 -4.0631222e-08 9.4295431e-09 3.231436e-09 -125.17785 0 1576441 -125.17785 -125.17785 -5.1321111e-10 -3.4029427e-09 1.3784488e-08 -1.1921179e-08 -125.17785 0 Loop time of 0.971061 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.177837292 -125.177845802 -125.177845802 Force two-norm initial, final = 0.0429302 4.60021e-11 Force max component initial, final = 0.042011 3.41053e-11 Final line search alpha, max atom move = 1 3.41053e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82139 | 0.82139 | 0.82139 | 0.0 | 84.59 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 1.29 Comm | 0.035008 | 0.035008 | 0.035008 | 0.0 | 3.61 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.08 Other | | 0.1012 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 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 : 1576441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576441 -125.18965 -125.18965 -24.7815 10.867693 -5.830746 -79.381446 -125.18965 0 1576500 -125.18985 -125.18985 2.743532 1.6743851 -1.6173733 8.1735844 -125.18985 0 1576600 -125.18986 -125.18986 0.082647695 -0.98647525 -0.094998915 1.3294172 -125.18986 0 1576700 -125.18986 -125.18986 -0.10902323 -0.046888465 -0.10120972 -0.17897151 -125.18986 0 1576800 -125.18987 -125.18987 0.040321126 0.19964321 -0.13421969 0.055539856 -125.18987 0 1576900 -125.18987 -125.18987 -0.0091012027 -0.014643747 -0.0021827559 -0.010477105 -125.18987 0 1577000 -125.18987 -125.18987 0.00015174049 -0.00076553553 1.088768e-05 0.0012098693 -125.18987 0 1577100 -125.18987 -125.18987 -5.123377e-07 6.6152806e-07 1.8819102e-06 -4.0804513e-06 -125.18987 0 1577200 -125.18987 -125.18987 2.6563975e-07 1.7451097e-07 1.1335309e-07 5.0905518e-07 -125.18987 0 1577300 -125.18987 -125.18987 1.0388958e-09 -5.2161103e-10 -1.3474153e-09 4.9857136e-09 -125.18987 0 1577346 -125.18987 -125.18987 2.361033e-09 3.42646e-10 3.7237851e-09 3.016668e-09 -125.18987 0 Loop time of 1.31579 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 = -125.18965149 -125.189865054 -125.189865054 Force two-norm initial, final = 0.202989 1.22785e-11 Force max component initial, final = 0.196404 9.21259e-12 Final line search alpha, max atom move = 1 9.21259e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 81.64 Neigh | 0.05753 | 0.05753 | 0.05753 | 0.0 | 4.37 Comm | 0.048231 | 0.048231 | 0.048231 | 0.0 | 3.67 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.1346 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 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 : 1577346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577346 -125.21087 -125.21087 -45.216628 16.902658 -10.423965 -142.12858 -125.21087 0 1577400 -125.21154 -125.21154 -0.84706129 -0.42557474 1.7756796 -3.8912887 -125.21154 0 1577500 -125.21157 -125.21157 -0.21560273 -0.41547332 0.084707278 -0.31604214 -125.21157 0 1577600 -125.21157 -125.21157 0.1463038 0.19837322 0.035857517 0.20468066 -125.21157 0 1577700 -125.21157 -125.21157 -0.42156544 -0.2540502 -0.55177223 -0.45887388 -125.21157 0 1577800 -125.21157 -125.21157 -0.071077978 -0.12169659 -0.10667672 0.015139374 -125.21157 0 1577900 -125.21157 -125.21157 0.0002321449 0.0038410143 -0.0022399697 -0.00090460992 -125.21157 0 1578000 -125.21157 -125.21157 6.0984296e-06 -8.3697165e-05 -1.8175536e-05 0.00012016799 -125.21157 0 1578100 -125.21157 -125.21157 1.6832329e-10 -1.4260931e-07 3.1013049e-08 1.1210123e-07 -125.21157 0 1578176 -125.21157 -125.21157 7.9004789e-09 5.5913504e-09 2.1294852e-08 -3.1847654e-09 -125.21157 0 Loop time of 1.16123 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.210874997 -125.211569436 -125.211569436 Force two-norm initial, final = 0.362595 5.51638e-11 Force max component initial, final = 0.351621 5.26753e-11 Final line search alpha, max atom move = 1 5.26753e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92238 | 0.92238 | 0.92238 | 0.0 | 79.43 Neigh | 0.083298 | 0.083298 | 0.083298 | 0.0 | 7.17 Comm | 0.043736 | 0.043736 | 0.043736 | 0.0 | 3.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.1108 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 1578176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578176 -125.24165 -125.24165 -66.370311 21.403613 -16.381215 -204.13333 -125.24165 0 1578200 -125.24292 -125.24292 -13.492738 -22.205125 -4.2599482 -14.013141 -125.24292 0 1578300 -125.24309 -125.24309 -17.3894 -0.47473864 -23.892516 -27.800947 -125.24309 0 1578400 -125.2431 -125.2431 -0.083775187 -0.10782465 -0.081926226 -0.061574685 -125.2431 0 1578500 -125.2431 -125.2431 -0.084750795 -0.055717471 -0.083610883 -0.11492403 -125.2431 0 1578600 -125.2431 -125.2431 -0.054584663 0.0060853265 0.13268768 -0.30252699 -125.2431 0 1578700 -125.2431 -125.2431 -0.0014754712 -0.001973541 -0.0025076045 5.4731964e-05 -125.2431 0 1578799 -125.2431 -125.2431 0.00055866377 0.00041902223 0.00047530597 0.00078166312 -125.2431 0 Loop time of 0.926314 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.241653771 -125.243099857 -125.243099857 Force two-norm initial, final = 0.520109 3.54592e-06 Force max component initial, final = 0.50494 1.93351e-06 Final line search alpha, max atom move = 1 1.93351e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71571 | 0.71571 | 0.71571 | 0.0 | 77.26 Neigh | 0.0856 | 0.0856 | 0.0856 | 0.0 | 9.24 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 3.89 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.07 Other | | 0.08824 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 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 : 1578799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578799 -125.28212 -125.28212 -84.798741 26.685436 -19.423583 -261.65807 -125.28212 0 1578800 -125.28223 -125.28223 36.589582 64.54844 47.030192 -1.8098876 -125.28223 0 1578900 -125.28453 -125.28453 -10.61175 -11.646687 -8.8969634 -11.291601 -125.28453 0 1579000 -125.28455 -125.28455 0.29009557 0.36860093 -0.076749743 0.57843552 -125.28455 0 1579100 -125.28455 -125.28455 0.007706822 0.066778576 -0.0037554906 -0.039902619 -125.28455 0 1579200 -125.28455 -125.28455 1.6699299e-05 0.0006338151 0.00068539256 -0.0012691098 -125.28455 0 1579300 -125.28455 -125.28455 -0.0015104103 -0.00089790936 -0.0018918302 -0.0017414915 -125.28455 0 1579400 -125.28455 -125.28455 -6.3450646e-07 -6.1490759e-07 -6.5339831e-07 -6.3521348e-07 -125.28455 0 1579500 -125.28455 -125.28455 -6.1668347e-10 -5.3006973e-08 -1.1190623e-07 1.6306315e-07 -125.28455 0 1579600 -125.28455 -125.28455 6.3478663e-09 9.0635586e-09 8.4624633e-09 1.5175771e-09 -125.28455 0 1579607 -125.28455 -125.28455 -2.0976484e-09 -4.3408203e-09 -6.3762465e-10 -1.3145002e-09 -125.28455 0 Loop time of 1.19558 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 = -125.282120646 -125.2845544 -125.2845544 Force two-norm initial, final = 0.666235 1.27931e-11 Force max component initial, final = 0.647085 1.07314e-11 Final line search alpha, max atom move = 1 1.07314e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92948 | 0.92948 | 0.92948 | 0.0 | 77.74 Neigh | 0.10576 | 0.10576 | 0.10576 | 0.0 | 8.85 Comm | 0.045328 | 0.045328 | 0.045328 | 0.0 | 3.79 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.08 Other | | 0.1139 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 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 : 1579607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579607 -125.33222 -125.33222 -102.53626 29.786261 -24.351946 -313.0431 -125.33222 0 1579700 -125.33573 -125.33573 -3.5637198 4.9083485 -4.7319678 -10.86754 -125.33573 0 1579800 -125.3358 -125.3358 0.36586929 -0.6041261 0.31306718 1.3886668 -125.3358 0 1579900 -125.3358 -125.3358 -0.1692307 -0.12078181 -0.49771828 0.11080798 -125.3358 0 1580000 -125.3358 -125.3358 -0.0077495203 -0.12298191 -0.034811266 0.13454461 -125.3358 0 1580100 -125.3358 -125.3358 -0.083556017 -0.093544726 -0.15087216 -0.0062511622 -125.3358 0 1580200 -125.3358 -125.3358 -0.032221179 0.011666618 -0.046485422 -0.061844733 -125.3358 0 1580300 -125.3358 -125.3358 0.028133336 0.031596531 0.037103496 0.015699981 -125.3358 0 1580400 -125.3358 -125.3358 -0.00097565801 -0.011406608 0.015693191 -0.0072135565 -125.3358 0 1580500 -125.3358 -125.3358 -8.4147843e-05 -0.00033633856 -9.6748178e-05 0.00018064321 -125.3358 0 1580600 -125.3358 -125.3358 -0.00051796956 -0.00080915936 -0.00071459185 -3.0157474e-05 -125.3358 0 1580700 -125.3358 -125.3358 -0.0017411321 -0.0021358839 -0.0023985854 -0.00068892699 -125.3358 0 1580745 -125.3358 -125.3358 7.8304354e-08 1.9946832e-07 -2.7980316e-08 6.3425061e-08 -125.3358 0 Loop time of 1.70281 on 1 procs for 1138 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.332220831 -125.335803827 -125.335803827 Force two-norm initial, final = 0.796973 3.029e-09 Force max component initial, final = 0.773934 5.62795e-10 Final line search alpha, max atom move = 0.5 2.81398e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 78.34 Neigh | 0.13783 | 0.13783 | 0.13783 | 0.0 | 8.09 Comm | 0.064025 | 0.064025 | 0.064025 | 0.0 | 3.76 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.07 Other | | 0.1655 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48698 ave 48698 max 48698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48698 Ave neighs/atom = 419.81 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580745 -125.3913 -125.3913 -116.89376 33.846127 -27.219331 -357.30807 -125.3913 0 1580800 -125.39593 -125.39593 -0.28970398 -1.4934412 -1.4761271 2.1004564 -125.39593 0 1580900 -125.39609 -125.39609 0.31811446 1.1648706 -1.9603013 1.7497741 -125.39609 0 1581000 -125.3961 -125.3961 -0.25938885 -0.58571346 0.89522107 -1.0876742 -125.3961 0 1581100 -125.3961 -125.3961 -0.094039859 -0.1038161 -0.10726385 -0.071039621 -125.3961 0 1581200 -125.3961 -125.3961 0.013687429 -0.0089981815 0.02548812 0.024572348 -125.3961 0 1581300 -125.3961 -125.3961 0.00040789246 0.0019757494 0.00027895908 -0.001031031 -125.3961 0 1581400 -125.3961 -125.3961 0.0083350189 0.016171835 -0.0010446223 0.0098778445 -125.3961 0 1581500 -125.3961 -125.3961 1.0689179e-05 0.00029146038 -6.4478814e-05 -0.00019491403 -125.3961 0 1581600 -125.3961 -125.3961 -1.6585985e-08 -1.4315388e-07 1.0533343e-07 -1.193751e-08 -125.3961 0 1581651 -125.3961 -125.3961 -1.8956244e-09 3.2351811e-10 1.908583e-09 -7.9189744e-09 -125.3961 0 Loop time of 1.32918 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.391298706 -125.39609571 -125.39609571 Force two-norm initial, final = 0.909689 2.76514e-11 Force max component initial, final = 0.883061 1.95717e-11 Final line search alpha, max atom move = 1 1.95717e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 78.75 Neigh | 0.10254 | 0.10254 | 0.10254 | 0.0 | 7.71 Comm | 0.049868 | 0.049868 | 0.049868 | 0.0 | 3.75 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.07 Other | | 0.1289 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48706 ave 48706 max 48706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48706 Ave neighs/atom = 419.879 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 : 1581651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581651 -125.45789 -125.45789 -129.59385 34.018863 -29.412461 -393.38794 -125.45789 0 1581700 -125.46345 -125.46345 -2.7564733 -0.68697745 -2.9474069 -4.6350357 -125.46345 0 1581800 -125.46375 -125.46375 -26.833651 -20.393874 -15.324061 -44.783017 -125.46375 0 1581900 -125.46376 -125.46376 0.043645746 0.052043283 0.022948941 0.055945014 -125.46376 0 1582000 -125.46376 -125.46376 -0.090905792 -0.03598231 -0.043050032 -0.19368504 -125.46376 0 1582100 -125.46376 -125.46376 0.082810769 0.022174803 -0.038499679 0.26475718 -125.46376 0 1582200 -125.46376 -125.46376 0.049024342 0.027916542 0.053436599 0.065719884 -125.46376 0 1582300 -125.46376 -125.46376 0.0069518168 0.013909598 0.013141525 -0.0061956732 -125.46376 0 1582400 -125.46376 -125.46376 0.010095248 0.011712347 0.01056628 0.0080071169 -125.46376 0 1582498 -125.46376 -125.46376 -0.0012951243 -0.0006739156 -0.0022258671 -0.00098559033 -125.46376 0 Loop time of 1.26017 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.457888168 -125.463756295 -125.463756295 Force two-norm initial, final = 1.00048 6.32532e-06 Force max component initial, final = 0.971845 5.49683e-06 Final line search alpha, max atom move = 1 5.49683e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97564 | 0.97564 | 0.97564 | 0.0 | 77.42 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 9.16 Comm | 0.048232 | 0.048232 | 0.048232 | 0.0 | 3.83 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.07 Other | | 0.1198 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582498 -125.52897 -125.52897 -134.26462 32.312943 -31.604977 -403.50182 -125.52897 0 1582500 -125.52928 -125.52928 -45.080214 -63.821037 -61.770341 -9.6492641 -125.52928 0 1582600 -125.53516 -125.53516 -8.6571758 9.6264667 -16.25088 -19.347114 -125.53516 0 1582700 -125.53533 -125.53533 -0.8172029 -0.099985736 -0.11546437 -2.2361586 -125.53533 0 1582800 -125.53534 -125.53534 -1.8669926 -1.9124783 -2.0676524 -1.6208472 -125.53534 0 1582900 -125.53534 -125.53534 0.12534856 0.043058731 0.037300899 0.29568604 -125.53534 0 1583000 -125.53534 -125.53534 -0.10582202 -0.037554631 -0.24146806 -0.038443377 -125.53534 0 1583100 -125.53534 -125.53534 -0.03370024 0.031178412 -0.07649616 -0.055782972 -125.53534 0 1583200 -125.53534 -125.53534 -0.044023738 -0.052194353 -0.036328458 -0.043548404 -125.53534 0 1583300 -125.53534 -125.53534 -0.00094712819 0.00038472406 8.5547015e-06 -0.0032346633 -125.53534 0 1583400 -125.53534 -125.53534 0.00021559608 0.00068933596 -0.00032693178 0.00028438405 -125.53534 0 1583500 -125.53534 -125.53534 -6.2111056e-07 -3.2801996e-06 1.1831072e-05 -1.0414205e-05 -125.53534 0 1583600 -125.53534 -125.53534 -5.3978237e-08 -3.8208205e-07 -4.5050614e-07 6.7065348e-07 -125.53534 0 1583699 -125.53534 -125.53534 1.2985073e-08 1.9771134e-08 -1.6859869e-09 2.0870072e-08 -125.53534 0 Loop time of 1.83029 on 1 procs for 1201 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 = -125.528974724 -125.535338684 -125.535338684 Force two-norm initial, final = 1.02639 7.3863e-11 Force max component initial, final = 0.996399 5.15391e-11 Final line search alpha, max atom move = 1 5.15391e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.379 | 1.379 | 1.379 | 0.0 | 75.34 Neigh | 0.20741 | 0.20741 | 0.20741 | 0.0 | 11.33 Comm | 0.071368 | 0.071368 | 0.071368 | 0.0 | 3.90 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.07 Other | | 0.171 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48759 ave 48759 max 48759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48759 Ave neighs/atom = 420.336 Neighbor list builds = 210 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583699 -125.59879 -125.59879 -128.62072 28.892901 -31.561343 -383.19373 -125.59879 0 1583700 -125.59903 -125.59903 55.102555 96.955524 71.514193 -3.1620508 -125.59903 0 1583800 -125.60458 -125.60458 1.1748539 0.7408049 1.5779239 1.2058328 -125.60458 0 1583900 -125.60463 -125.60463 -0.58218812 -0.75792624 -0.63615641 -0.3524817 -125.60463 0 1584000 -125.60463 -125.60463 0.046865469 0.091862418 0.14502231 -0.096288322 -125.60463 0 1584100 -125.60463 -125.60463 0.23810561 0.24552835 0.18448368 0.28430479 -125.60463 0 1584200 -125.60463 -125.60463 0.010534753 0.0048465366 0.016005643 0.010752078 -125.60463 0 1584300 -125.60463 -125.60463 0.0057909125 0.0048317396 0.0060296586 0.0065113393 -125.60463 0 1584400 -125.60463 -125.60463 0.0047710433 0.010233333 -0.012294473 0.016374269 -125.60463 0 1584500 -125.60463 -125.60463 -0.00050798377 1.1678018e-05 -0.0013748575 -0.00016077188 -125.60463 0 1584600 -125.60463 -125.60463 -5.9441619e-07 -2.4499346e-07 1.878268e-06 -3.4165231e-06 -125.60463 0 1584700 -125.60463 -125.60463 -6.5441718e-07 -2.9503716e-06 -2.0156914e-06 3.0028115e-06 -125.60463 0 1584800 -125.60463 -125.60463 -8.1157667e-09 -1.6839062e-08 5.7224826e-09 -1.3230721e-08 -125.60463 0 1584883 -125.60463 -125.60463 -3.9759049e-10 9.3640954e-11 -2.2350427e-10 -1.0629081e-09 -125.60463 0 Loop time of 1.70304 on 1 procs for 1184 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 = -125.598791026 -125.604634341 -125.604634341 Force two-norm initial, final = 0.974947 3.25035e-12 Force max component initial, final = 0.945839 2.62376e-12 Final line search alpha, max atom move = 1 2.62376e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 79.02 Neigh | 0.127 | 0.127 | 0.127 | 0.0 | 7.46 Comm | 0.064242 | 0.064242 | 0.064242 | 0.0 | 3.77 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.07 Other | | 0.1645 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584883 -125.65833 -125.65833 -109.17114 20.11698 -25.900361 -321.73004 -125.65833 0 1584900 -125.66176 -125.66176 35.610758 29.569742 27.470935 49.791597 -125.66176 0 1585000 -125.66231 -125.66231 0.98117935 3.2178474 -1.3662152 1.0919058 -125.66231 0 1585100 -125.66237 -125.66237 -0.49151204 -1.8227317 0.31103798 0.037157569 -125.66237 0 1585200 -125.66237 -125.66237 0.015233957 -0.22194492 0.20881547 0.058831319 -125.66237 0 1585300 -125.66237 -125.66237 0.62043534 1.9343345 -0.01037994 -0.062648495 -125.66237 0 1585400 -125.66237 -125.66237 0.038692065 -0.035736587 0.055005513 0.096807268 -125.66237 0 1585500 -125.66237 -125.66237 0.033464509 0.041593308 0.069678104 -0.010877885 -125.66237 0 1585600 -125.66237 -125.66237 -0.0017832701 -0.0086856063 -0.0054309169 0.0087667127 -125.66237 0 1585637 -125.66237 -125.66237 0.010271366 0.013439476 0.0028405807 0.014534041 -125.66237 0 Loop time of 1.19268 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.658325425 -125.662368625 -125.662368625 Force two-norm initial, final = 0.817472 5.26598e-05 Force max component initial, final = 0.793805 3.58625e-05 Final line search alpha, max atom move = 1 3.58625e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89443 | 0.89443 | 0.89443 | 0.0 | 74.99 Neigh | 0.13798 | 0.13798 | 0.13798 | 0.0 | 11.57 Comm | 0.046455 | 0.046455 | 0.046455 | 0.0 | 3.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07 Other | | 0.1128 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48832 ave 48832 max 48832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48832 Ave neighs/atom = 420.966 Neighbor list builds = 150 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585637 -125.69597 -125.69597 -67.290753 9.7550582 -14.798423 -196.82889 -125.69597 0 1585700 -125.69744 -125.69744 -0.99764278 -6.6851377 -0.25195963 3.944169 -125.69744 0 1585800 -125.69747 -125.69747 0.20142517 0.40086014 0.026009693 0.17740567 -125.69747 0 1585900 -125.69748 -125.69748 -0.18207657 -0.12271045 -0.22080469 -0.20271457 -125.69748 0 1586000 -125.69748 -125.69748 0.030081313 0.013107402 0.14146889 -0.064332355 -125.69748 0 1586100 -125.69748 -125.69748 -0.010267017 -0.021534672 -0.0053640037 -0.0039023756 -125.69748 0 1586200 -125.69748 -125.69748 -0.0031426019 -0.0092824575 0.0043111962 -0.0044565443 -125.69748 0 1586300 -125.69748 -125.69748 -0.0028006431 -0.0020504142 -0.0038810933 -0.0024704217 -125.69748 0 1586400 -125.69748 -125.69748 2.8549836e-08 7.8575873e-09 2.1537966e-08 5.6253954e-08 -125.69748 0 1586500 -125.69748 -125.69748 2.0363909e-10 -3.2724841e-11 -1.6715996e-09 2.3152417e-09 -125.69748 0 1586533 -125.69748 -125.69748 -1.27952e-09 -1.8322159e-09 -8.0118497e-10 -1.2051591e-09 -125.69748 0 Loop time of 1.31025 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.695970403 -125.697475249 -125.697475249 Force two-norm initial, final = 0.499837 7.03759e-12 Force max component initial, final = 0.485478 4.51791e-12 Final line search alpha, max atom move = 1 4.51791e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 78.43 Neigh | 0.10349 | 0.10349 | 0.10349 | 0.0 | 7.90 Comm | 0.050561 | 0.050561 | 0.050561 | 0.0 | 3.86 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.07 Other | | 0.1274 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 116 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 : 1586533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586533 -125.70149 -125.70149 -7.4179416 -1.1261697 1.9006888 -23.028344 -125.70149 0 1586600 -125.70151 -125.70151 -0.55768203 -0.55236822 -0.88282575 -0.23785212 -125.70151 0 1586700 -125.70151 -125.70151 -0.073320639 -0.11044152 0.32945049 -0.43897089 -125.70151 0 1586800 -125.70151 -125.70151 -0.01101773 0.0014722244 0.026026867 -0.060552281 -125.70151 0 1586900 -125.70151 -125.70151 -0.0006681324 0.00021706068 -0.0054225897 0.0032011318 -125.70151 0 1587000 -125.70151 -125.70151 -0.00021887953 -0.00016497805 -0.00061746695 0.00012580641 -125.70151 0 1587100 -125.70151 -125.70151 -8.3964133e-06 5.2795711e-05 -0.00013923208 6.1247128e-05 -125.70151 0 1587200 -125.70151 -125.70151 -1.2247253e-07 -5.4822519e-08 -1.3405828e-07 -1.7853678e-07 -125.70151 0 1587300 -125.70151 -125.70151 -4.1845355e-09 -1.5560457e-08 2.0531024e-08 -1.7524173e-08 -125.70151 0 1587360 -125.70151 -125.70151 5.5073568e-09 1.238979e-09 1.0224226e-08 5.0588651e-09 -125.70151 0 Loop time of 1.14215 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 = -125.701493059 -125.701513497 -125.701513497 Force two-norm initial, final = 0.0585893 2.83606e-11 Force max component initial, final = 0.0567886 2.52127e-11 Final line search alpha, max atom move = 1 2.52127e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95626 | 0.95626 | 0.95626 | 0.0 | 83.72 Neigh | 0.02516 | 0.02516 | 0.02516 | 0.0 | 2.20 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 3.67 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.08 Other | | 0.1178 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 1587360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587360 -125.67265 -125.67265 56.976949 -15.39282 19.106442 167.21722 -125.67265 0 1587400 -125.6736 -125.6736 -1.5770242 -0.78199997 -1.6832121 -2.2658605 -125.6736 0 1587500 -125.67365 -125.67365 0.44363754 -0.46468182 -2.0185196 3.814114 -125.67365 0 1587600 -125.67365 -125.67365 0.098395519 0.14924448 -0.0079839545 0.15392603 -125.67365 0 1587700 -125.67365 -125.67365 -0.00037294226 0.01985913 -0.025551884 0.0045739268 -125.67365 0 1587800 -125.67365 -125.67365 -0.0015973368 -0.0013713826 -0.0016441141 -0.0017765137 -125.67365 0 1587900 -125.67365 -125.67365 1.6269136e-09 -7.0913043e-07 5.8882971e-07 1.2518145e-07 -125.67365 0 1588000 -125.67365 -125.67365 3.1148402e-08 9.3108746e-08 2.0386678e-08 -2.0050218e-08 -125.67365 0 1588057 -125.67365 -125.67365 -1.3048719e-09 -1.2636897e-09 -3.1942854e-09 5.4335953e-10 -125.67365 0 Loop time of 0.970745 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.672653511 -125.673645609 -125.673645609 Force two-norm initial, final = 0.427321 9.21357e-12 Force max component initial, final = 0.412354 7.8779e-12 Final line search alpha, max atom move = 1 7.8779e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79126 | 0.79126 | 0.79126 | 0.0 | 81.51 Neigh | 0.045815 | 0.045815 | 0.045815 | 0.0 | 4.72 Comm | 0.035961 | 0.035961 | 0.035961 | 0.0 | 3.70 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.09686 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 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 : 1588057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588057 -125.61754 -125.61754 109.00205 -31.422424 32.939054 325.48953 -125.61754 0 1588100 -125.62091 -125.62091 -9.2976968 0.46329093 -36.962635 8.6062539 -125.62091 0 1588200 -125.62116 -125.62116 -1.6154725 -2.6761853 0.84153394 -3.0117663 -125.62116 0 1588300 -125.62116 -125.62116 0.14934198 0.15199569 0.17175841 0.12427183 -125.62116 0 1588400 -125.62116 -125.62116 0.099685809 0.081019977 0.094668568 0.12336888 -125.62116 0 1588500 -125.62116 -125.62116 0.063305204 0.056338574 0.023472517 0.11010452 -125.62116 0 1588600 -125.62116 -125.62116 0.046597942 0.1020886 0.051260302 -0.013555071 -125.62116 0 1588700 -125.62116 -125.62116 0.020450041 0.02982648 0.022208581 0.0093150624 -125.62116 0 1588800 -125.62116 -125.62116 0.002031039 -0.00065671578 -0.0046628789 0.011412712 -125.62116 0 1588900 -125.62116 -125.62116 -8.7442689e-05 -0.00018788876 0.00054379435 -0.00061823366 -125.62116 0 1589000 -125.62116 -125.62116 3.2145285e-05 4.7172645e-05 6.9272579e-06 4.2335952e-05 -125.62116 0 1589100 -125.62116 -125.62116 -9.0041651e-07 -9.8946453e-07 -6.4629188e-07 -1.0654931e-06 -125.62116 0 1589200 -125.62116 -125.62116 -7.2563434e-10 -9.7059831e-10 -5.477604e-10 -6.585443e-10 -125.62116 0 1589206 -125.62116 -125.62116 -2.0941258e-09 -2.3325411e-09 -2.293184e-09 -1.6566523e-09 -125.62116 0 Loop time of 1.65014 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.617542147 -125.621163005 -125.621163005 Force two-norm initial, final = 0.831267 1.10007e-11 Force max component initial, final = 0.802771 5.75534e-12 Final line search alpha, max atom move = 1 5.75534e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 80.92 Neigh | 0.08606 | 0.08606 | 0.08606 | 0.0 | 5.22 Comm | 0.061231 | 0.061231 | 0.061231 | 0.0 | 3.71 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.07 Other | | 0.166 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 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 : 1589206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589206 -125.54913 -125.54913 143.99567 -37.210019 41.484775 427.71225 -125.54913 0 1589300 -125.55496 -125.55496 -9.4486883 -15.124904 4.1388723 -17.360034 -125.55496 0 1589400 -125.55506 -125.55506 -1.4835314 -1.5300308 -1.8745945 -1.0459688 -125.55506 0 1589500 -125.55506 -125.55506 -0.17850605 -0.2864012 -0.14748574 -0.10163122 -125.55506 0 1589600 -125.55506 -125.55506 -0.0082510054 0.10874323 -0.076762342 -0.0567339 -125.55506 0 1589668 -125.55506 -125.55506 0.0015281151 0.00026259843 0.0024311726 0.0018905744 -125.55506 0 Loop time of 0.728795 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 = -125.549127748 -125.555057649 -125.555057649 Force two-norm initial, final = 1.09055 1.35296e-05 Force max component initial, final = 1.0552 5.99973e-06 Final line search alpha, max atom move = 1 5.99973e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52624 | 0.52624 | 0.52624 | 0.0 | 72.21 Neigh | 0.10804 | 0.10804 | 0.10804 | 0.0 | 14.82 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 3.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.06 Other | | 0.06482 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589668 -125.47822 -125.47822 155.22472 -43.890457 44.57891 464.98569 -125.47822 0 1589700 -125.48441 -125.48441 32.04382 -10.188599 -18.016657 124.33672 -125.48441 0 1589800 -125.48501 -125.48501 -1.1824664 -2.8545805 -2.5174991 1.8246806 -125.48501 0 1589900 -125.48502 -125.48502 0.28958087 -0.95307459 1.7181261 0.10369106 -125.48502 0 1590000 -125.48502 -125.48502 0.079679664 -0.15418367 0.25774082 0.13548185 -125.48502 0 1590100 -125.48502 -125.48502 -0.015488421 -0.043487309 0.067152077 -0.070130032 -125.48502 0 1590200 -125.48502 -125.48502 0.010586358 0.022237179 -0.000390945 0.0099128392 -125.48502 0 1590300 -125.48502 -125.48502 0.0025940269 -0.021802023 0.011509127 0.018074976 -125.48502 0 1590318 -125.48502 -125.48502 -0.0035905532 0.0046632207 -0.0036363279 -0.011798552 -125.48502 0 Loop time of 0.953014 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 = -125.478221038 -125.485020149 -125.485020149 Force two-norm initial, final = 1.18603 4.99923e-05 Force max component initial, final = 1.14759 2.91172e-05 Final line search alpha, max atom move = 1 2.91172e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72392 | 0.72392 | 0.72392 | 0.0 | 75.96 Neigh | 0.10446 | 0.10446 | 0.10446 | 0.0 | 10.96 Comm | 0.036905 | 0.036905 | 0.036905 | 0.0 | 3.87 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.08688 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590318 -125.52416 -125.52416 -81.40183 -16.908816 12.60806 -239.90473 -125.52416 0 1590400 -125.52627 -125.52627 -2.7988767 -3.5700101 -0.37576684 -4.4508531 -125.52627 0 1590500 -125.5263 -125.5263 -2.2374608 -0.57745693 -2.767366 -3.3675594 -125.5263 0 1590600 -125.5263 -125.5263 -0.010809386 0.32280712 -0.38038503 0.025149743 -125.5263 0 1590700 -125.5263 -125.5263 -0.18898084 -0.067316382 0.22136157 -0.72098771 -125.5263 0 1590800 -125.5263 -125.5263 -0.0045207101 0.020955448 -0.011762324 -0.022755254 -125.5263 0 1590900 -125.5263 -125.5263 0.057712459 0.049539226 0.042600211 0.080997939 -125.5263 0 1591000 -125.5263 -125.5263 -0.0056255528 -0.0067912638 0.018826776 -0.028912171 -125.5263 0 1591086 -125.5263 -125.5263 0.00025848383 0.00033072053 0.00023272291 0.00021200807 -125.5263 0 Loop time of 1.10686 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 = -125.524158738 -125.526297901 -125.526297901 Force two-norm initial, final = 0.608853 1.16809e-06 Force max component initial, final = 0.592336 8.16365e-07 Final line search alpha, max atom move = 1 8.16365e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8622 | 0.8622 | 0.8622 | 0.0 | 77.90 Neigh | 0.097069 | 0.097069 | 0.097069 | 0.0 | 8.77 Comm | 0.041998 | 0.041998 | 0.041998 | 0.0 | 3.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.07 Other | | 0.1047 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591086 -125.45472 -125.45472 144.6119 -51.060111 49.566394 435.32942 -125.45472 0 1591100 -125.45955 -125.45955 -1.7699174 -13.583937 29.143123 -20.868938 -125.45955 0 1591200 -125.46064 -125.46064 -1.6764004 -3.134674 -0.24666478 -1.6478624 -125.46064 0 1591300 -125.4607 -125.4607 -0.45099479 -1.9602997 0.64192172 -0.034606358 -125.4607 0 1591400 -125.4607 -125.4607 -0.071871051 -0.14221004 0.066191309 -0.13959442 -125.4607 0 1591500 -125.4607 -125.4607 0.0031878703 -0.014260112 -0.0047595315 0.028583254 -125.4607 0 1591600 -125.4607 -125.4607 -0.0015330782 -0.0028493291 0.0047044926 -0.0064543982 -125.4607 0 1591700 -125.4607 -125.4607 5.1573202e-05 -1.6575835e-05 0.00021898376 -4.7688314e-05 -125.4607 0 1591800 -125.4607 -125.4607 7.8705081e-06 1.0737193e-05 2.0415499e-05 -7.541168e-06 -125.4607 0 1591894 -125.4607 -125.4607 -1.170733e-08 -2.774523e-08 -1.0023659e-09 -6.3743959e-09 -125.4607 0 Loop time of 1.23334 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 = -125.454717171 -125.460697409 -125.460697409 Force two-norm initial, final = 1.11493 7.05124e-11 Force max component initial, final = 1.07458 6.85224e-11 Final line search alpha, max atom move = 1 6.85224e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93075 | 0.93075 | 0.93075 | 0.0 | 75.47 Neigh | 0.13992 | 0.13992 | 0.13992 | 0.0 | 11.34 Comm | 0.047378 | 0.047378 | 0.047378 | 0.0 | 3.84 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.07 Other | | 0.1142 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591894 -125.39571 -125.39571 134.06884 -46.478015 44.018354 404.66617 -125.39571 0 1591900 -125.3991 -125.3991 -85.379796 -132.48987 -80.787492 -42.862028 -125.3991 0 1592000 -125.40079 -125.40079 -0.56352219 -0.82319424 -0.5180187 -0.34935362 -125.40079 0 1592100 -125.40081 -125.40081 -0.31004356 -0.27672314 0.60670727 -1.2601148 -125.40081 0 1592200 -125.40081 -125.40081 -0.34119831 -0.35204006 -0.3874326 -0.28412226 -125.40081 0 1592300 -125.40082 -125.40082 0.069988719 0.20035812 -0.067378774 0.076986816 -125.40082 0 1592400 -125.40082 -125.40082 0.039018155 0.12152912 0.049516556 -0.053991214 -125.40082 0 1592500 -125.40082 -125.40082 0.019709711 -0.037636764 0.076054836 0.02071106 -125.40082 0 1592600 -125.40082 -125.40082 0.074593866 0.10751891 0.066986836 0.049275854 -125.40082 0 1592700 -125.40082 -125.40082 -0.00033751154 -0.00015267798 -0.00061524225 -0.00024461439 -125.40082 0 1592800 -125.40082 -125.40082 -9.2325249e-08 1.8757653e-07 -3.825198e-07 -8.2032472e-08 -125.40082 0 1592900 -125.40082 -125.40082 1.5442106e-08 5.9890773e-08 9.3341783e-09 -2.2898634e-08 -125.40082 0 1592922 -125.40082 -125.40082 3.3382017e-09 3.6580035e-09 5.5347604e-10 5.8031257e-09 -125.40082 0 Loop time of 1.51326 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 = -125.395712918 -125.400815611 -125.400815611 Force two-norm initial, final = 1.03532 2.52903e-11 Force max component initial, final = 0.999292 1.43299e-11 Final line search alpha, max atom move = 1 1.43299e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 79.28 Neigh | 0.10757 | 0.10757 | 0.10757 | 0.0 | 7.11 Comm | 0.056488 | 0.056488 | 0.056488 | 0.0 | 3.73 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.07 Other | | 0.1481 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 114 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 : 1592922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592922 -125.34524 -125.34524 116.34319 -40.409169 36.809421 352.62932 -125.34524 0 1593000 -125.34903 -125.34903 0.115049 -3.1428171 1.4026634 2.0853007 -125.34903 0 1593100 -125.3491 -125.3491 0.60777366 0.53847503 0.61660616 0.66823979 -125.3491 0 1593200 -125.34911 -125.34911 -0.2458851 -0.38586098 -0.53204763 0.18025329 -125.34911 0 1593300 -125.34911 -125.34911 0.3826715 -0.092011163 0.23840904 1.0016166 -125.34911 0 1593400 -125.34911 -125.34911 0.10784312 0.28870834 -0.047140662 0.081961689 -125.34911 0 1593500 -125.34911 -125.34911 0.008242779 0.0087236907 -0.0016766994 0.017681346 -125.34911 0 1593600 -125.34911 -125.34911 0.00028392907 7.9309922e-05 0.00014093943 0.00063153785 -125.34911 0 1593700 -125.34911 -125.34911 1.6413599e-08 -1.4791356e-07 -1.6216919e-07 3.5932355e-07 -125.34911 0 1593800 -125.34911 -125.34911 1.1290195e-08 -1.4637209e-08 4.3510853e-08 4.9969408e-09 -125.34911 0 1593822 -125.34911 -125.34911 -2.9556798e-10 1.7403299e-10 -9.12197e-10 -1.4853992e-10 -125.34911 0 Loop time of 1.34626 on 1 procs for 900 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 = -125.34523714 -125.349107226 -125.349107226 Force two-norm initial, final = 0.901639 6.3132e-12 Force max component initial, final = 0.871122 2.25413e-12 Final line search alpha, max atom move = 1 2.25413e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 77.78 Neigh | 0.1161 | 0.1161 | 0.1161 | 0.0 | 8.62 Comm | 0.05177 | 0.05177 | 0.05177 | 0.0 | 3.85 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.08 Other | | 0.1301 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48668 ave 48668 max 48668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48668 Ave neighs/atom = 419.552 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593822 -125.30423 -125.30423 95.026078 -33.703946 29.663943 289.11824 -125.30423 0 1593900 -125.30679 -125.30679 0.59508265 1.7507296 -0.63923593 0.67375431 -125.30679 0 1594000 -125.30684 -125.30684 1.3203223 0.87774511 1.7905367 1.2926851 -125.30684 0 1594100 -125.30685 -125.30685 0.19502492 -0.035024958 0.36166796 0.25843177 -125.30685 0 1594200 -125.30685 -125.30685 0.0065289519 0.014052376 0.0046268855 0.00090759452 -125.30685 0 1594300 -125.30685 -125.30685 -0.00083935903 -0.0015127952 -0.0015026824 0.00049740051 -125.30685 0 1594400 -125.30685 -125.30685 -0.010727088 -0.0061627749 -0.015910247 -0.010108242 -125.30685 0 1594493 -125.30685 -125.30685 0.0019315841 -0.001497345 0.002702317 0.0045897802 -125.30685 0 Loop time of 1.01203 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.304230477 -125.306851638 -125.306851638 Force two-norm initial, final = 0.739273 1.40198e-05 Force max component initial, final = 0.714469 1.13421e-05 Final line search alpha, max atom move = 1 1.13421e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77513 | 0.77513 | 0.77513 | 0.0 | 76.59 Neigh | 0.10075 | 0.10075 | 0.10075 | 0.0 | 9.95 Comm | 0.039607 | 0.039607 | 0.039607 | 0.0 | 3.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.07 Other | | 0.09571 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48668 ave 48668 max 48668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48668 Ave neighs/atom = 419.552 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594493 -125.2729 -125.2729 72.181431 -27.01786 22.148396 221.41376 -125.2729 0 1594500 -125.27393 -125.27393 1.508693 -12.160879 3.6789029 13.008055 -125.27393 0 1594600 -125.27445 -125.27445 -15.337553 8.4262315 -20.931816 -33.507073 -125.27445 0 1594700 -125.27446 -125.27446 0.089838585 0.095895133 0.44302403 -0.26940341 -125.27446 0 1594800 -125.27446 -125.27446 -0.023519062 -0.0058035774 0.036672463 -0.10142607 -125.27446 0 1594900 -125.27446 -125.27446 -0.025334091 -0.012960417 -0.029962318 -0.033079539 -125.27446 0 1595000 -125.27446 -125.27446 0.0006036736 0.0004274394 0.001261558 0.00012202335 -125.27446 0 1595100 -125.27446 -125.27446 0.00029657393 1.2786149e-05 0.00077049196 0.00010644367 -125.27446 0 1595200 -125.27446 -125.27446 -6.5401555e-09 4.7401371e-07 -3.0025823e-07 -1.9337595e-07 -125.27446 0 1595300 -125.27446 -125.27446 -3.2123155e-09 -1.0697861e-08 6.8514906e-10 3.7576551e-10 -125.27446 0 1595387 -125.27446 -125.27446 6.5633475e-10 9.1529914e-10 3.7389276e-10 6.7981234e-10 -125.27446 0 Loop time of 1.26755 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.272904598 -125.27445782 -125.27445782 Force two-norm initial, final = 0.566337 3.41511e-12 Force max component initial, final = 0.547314 2.26311e-12 Final line search alpha, max atom move = 1 2.26311e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 81.15 Neigh | 0.065139 | 0.065139 | 0.065139 | 0.0 | 5.14 Comm | 0.046597 | 0.046597 | 0.046597 | 0.0 | 3.68 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.08 Other | | 0.1261 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 1595387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595387 -125.25134 -125.25134 50.359478 -20.413082 15.851709 155.63981 -125.25134 0 1595400 -125.25194 -125.25194 -4.4688812 -3.3544747 -5.0686204 -4.9835486 -125.25194 0 1595500 -125.2521 -125.2521 -0.26493994 0.21238563 -0.33162436 -0.67558109 -125.2521 0 1595600 -125.2521 -125.2521 0.13519614 0.24706219 0.078602557 0.079923657 -125.2521 0 1595700 -125.2521 -125.2521 0.010062241 0.0072952708 0.0037662561 0.019125197 -125.2521 0 1595800 -125.2521 -125.2521 0.00082645884 6.5876628e-05 0.0012305363 0.0011829636 -125.2521 0 1595900 -125.2521 -125.2521 0.00019219125 0.00034399939 0.00038633393 -0.00015375956 -125.2521 0 1596000 -125.2521 -125.2521 8.287701e-05 0.00015812465 5.9872731e-05 3.063365e-05 -125.2521 0 1596100 -125.2521 -125.2521 -5.3488724e-08 5.0543805e-06 -4.3371133e-06 -8.7773332e-07 -125.2521 0 1596200 -125.2521 -125.2521 -4.0595871e-09 -4.0835561e-09 -1.3234065e-08 5.1388594e-09 -125.2521 0 1596300 -125.2521 -125.2521 4.3084377e-09 1.1378011e-08 3.0838187e-09 -1.5365167e-09 -125.2521 0 1596322 -125.2521 -125.2521 1.7713787e-09 5.7555629e-09 3.4583533e-09 -3.8997801e-09 -125.2521 0 Loop time of 1.3851 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.251344622 -125.252098882 -125.252098882 Force two-norm initial, final = 0.398278 2.54177e-11 Force max component initial, final = 0.384813 1.4233e-11 Final line search alpha, max atom move = 1 1.4233e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 81.73 Neigh | 0.057476 | 0.057476 | 0.057476 | 0.0 | 4.15 Comm | 0.050747 | 0.050747 | 0.050747 | 0.0 | 3.66 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.08 Other | | 0.1435 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 1596322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596322 -125.23949 -125.23949 28.041405 -8.626664 8.3023836 84.448496 -125.23949 0 1596400 -125.23972 -125.23972 0.067609918 -1.2339689 0.65088906 0.78590955 -125.23972 0 1596500 -125.23973 -125.23973 0.0016125265 -0.12996703 0.085620261 0.049184345 -125.23973 0 1596600 -125.23973 -125.23973 0.0062533775 -0.023948675 0.024227956 0.018480851 -125.23973 0 1596700 -125.23973 -125.23973 -0.10139474 -0.23438019 0.071065092 -0.14086912 -125.23973 0 1596800 -125.23973 -125.23973 -0.00053758002 -0.0008522165 -0.00092736065 0.00016683708 -125.23973 0 1596900 -125.23973 -125.23973 -5.4624177e-05 0.00013560114 -1.0458718e-05 -0.00028901495 -125.23973 0 1597000 -125.23973 -125.23973 -6.3083837e-06 3.3208511e-05 1.5782741e-05 -6.7916403e-05 -125.23973 0 1597028 -125.23973 -125.23973 4.2072054e-05 4.1223722e-05 4.2879831e-05 4.2112608e-05 -125.23973 0 Loop time of 1.01638 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.239494314 -125.239725609 -125.239725609 Force two-norm initial, final = 0.215481 2.01992e-07 Force max component initial, final = 0.208829 1.06044e-07 Final line search alpha, max atom move = 1 1.06044e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82556 | 0.82556 | 0.82556 | 0.0 | 81.23 Neigh | 0.050823 | 0.050823 | 0.050823 | 0.0 | 5.00 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 3.66 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.08 Other | | 0.1018 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 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 : 1597028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597028 -125.23725 -125.23725 5.8495895 -2.2569847 2.5477191 17.258034 -125.23725 0 1597100 -125.23726 -125.23726 -0.011736439 -0.23340024 0.37003969 -0.17184877 -125.23726 0 1597200 -125.23726 -125.23726 -0.0073540605 -0.01722874 0.02757974 -0.032413182 -125.23726 0 1597300 -125.23726 -125.23726 -0.0090775745 -0.013114067 -0.0066973999 -0.0074212565 -125.23726 0 1597400 -125.23726 -125.23726 -7.8122529e-05 -0.00011428184 -9.0217529e-05 -2.9868217e-05 -125.23726 0 1597500 -125.23726 -125.23726 -3.8185237e-07 4.4720511e-06 -4.0052073e-06 -1.612401e-06 -125.23726 0 1597600 -125.23726 -125.23726 2.5383815e-09 2.9473866e-09 3.0990059e-09 1.5687521e-09 -125.23726 0 1597627 -125.23726 -125.23726 -1.1591554e-08 4.2157927e-09 -3.0375613e-08 -8.6148405e-09 -125.23726 0 Loop time of 0.808255 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 = -125.237253506 -125.237263167 -125.237263167 Force two-norm initial, final = 0.0443985 7.89131e-11 Force max component initial, final = 0.0426804 7.51224e-11 Final line search alpha, max atom move = 1 7.51224e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.681 | 0.681 | 0.681 | 0.0 | 84.26 Neigh | 0.014925 | 0.014925 | 0.014925 | 0.0 | 1.85 Comm | 0.029035 | 0.029035 | 0.029035 | 0.0 | 3.59 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.08255 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 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 : 1597627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597627 -125.24463 -125.24463 -16.621514 5.6174549 -5.0758203 -50.406177 -125.24463 0 1597700 -125.24471 -125.24471 0.34161321 -0.62983641 0.56036416 1.0943119 -125.24471 0 1597800 -125.24472 -125.24472 0.023504069 0.063068713 0.064960236 -0.057516743 -125.24472 0 1597900 -125.24472 -125.24472 -0.038435276 -0.097802142 0.014578577 -0.032082261 -125.24472 0 1598000 -125.24472 -125.24472 0.030421092 0.032601696 -0.031761195 0.090422775 -125.24472 0 1598100 -125.24472 -125.24472 0.0010420762 0.0020196295 0.00081228784 0.00029431129 -125.24472 0 1598200 -125.24472 -125.24472 2.2979154e-05 3.7222301e-05 1.6572841e-05 1.5142319e-05 -125.24472 0 1598300 -125.24472 -125.24472 2.0594554e-06 2.6757114e-06 1.9359486e-06 1.5667063e-06 -125.24472 0 1598400 -125.24472 -125.24472 -3.1501706e-10 -3.6434309e-10 4.0743771e-10 -9.881458e-10 -125.24472 0 1598429 -125.24472 -125.24472 4.2819318e-10 -1.075807e-09 5.4476853e-10 1.815618e-09 -125.24472 0 Loop time of 1.12241 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.244633646 -125.244715499 -125.244715499 Force two-norm initial, final = 0.128602 6.1167e-12 Force max component initial, final = 0.124661 4.49024e-12 Final line search alpha, max atom move = 1 4.49024e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93619 | 0.93619 | 0.93619 | 0.0 | 83.41 Neigh | 0.028977 | 0.028977 | 0.028977 | 0.0 | 2.58 Comm | 0.040427 | 0.040427 | 0.040427 | 0.0 | 3.60 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.08 Other | | 0.1157 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 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 : 1598429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598429 -125.2617 -125.2617 -35.661121 16.547497 -11.306945 -112.22391 -125.2617 0 1598500 -125.26211 -125.26211 -0.24103555 1.4552764 -1.9741166 -0.20426644 -125.26211 0 1598600 -125.26213 -125.26213 0.099054651 0.05549996 -0.32503048 0.56669448 -125.26213 0 1598700 -125.26213 -125.26213 0.060338433 0.18525862 0.071092546 -0.075335872 -125.26213 0 1598800 -125.26213 -125.26213 -0.00096699658 0.0099446167 -0.00093764695 -0.01190796 -125.26213 0 1598900 -125.26213 -125.26213 -0.0086040567 -0.021464791 0.0080559365 -0.012403316 -125.26213 0 1599000 -125.26213 -125.26213 -5.2171734e-06 -1.4728815e-05 2.3980855e-05 -2.490356e-05 -125.26213 0 1599100 -125.26213 -125.26213 -2.6408565e-07 -3.2931679e-06 4.6849505e-06 -2.1840395e-06 -125.26213 0 1599182 -125.26213 -125.26213 -6.4966244e-08 9.5478758e-07 6.8065545e-07 -1.8303418e-06 -125.26213 0 Loop time of 1.0838 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.261695239 -125.262126076 -125.262126076 Force two-norm initial, final = 0.287935 5.41913e-09 Force max component initial, final = 0.277528 4.52643e-09 Final line search alpha, max atom move = 1 4.52643e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86247 | 0.86247 | 0.86247 | 0.0 | 79.58 Neigh | 0.074846 | 0.074846 | 0.074846 | 0.0 | 6.91 Comm | 0.040653 | 0.040653 | 0.040653 | 0.0 | 3.75 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.1049 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 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 : 1599182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599182 -125.28844 -125.28844 -58.129217 20.653697 -17.483993 -177.55736 -125.28844 0 1599200 -125.28935 -125.28935 -4.037554 -1.9177668 -1.3717851 -8.82311 -125.28935 0 1599300 -125.2895 -125.2895 -5.8287651 -9.5123918 1.9521622 -9.9260659 -125.2895 0 1599400 -125.28951 -125.28951 0.22022343 0.23100826 0.20360857 0.22605346 -125.28951 0 1599500 -125.28951 -125.28951 -0.3863563 -0.31397837 -0.17638483 -0.66870571 -125.28951 0 1599600 -125.28951 -125.28951 -0.017178547 -0.039824003 0.11432683 -0.12603846 -125.28951 0 1599700 -125.28951 -125.28951 0.0004322168 0.0067216099 -0.001440028 -0.0039849315 -125.28951 0 1599800 -125.28951 -125.28951 2.746392e-06 2.7027015e-06 1.5452627e-06 3.9912118e-06 -125.28951 0 1599900 -125.28951 -125.28951 6.0061025e-07 2.3311317e-07 9.8083437e-07 5.8788323e-07 -125.28951 0 1600000 -125.28951 -125.28951 -1.0869119e-08 -1.0408815e-08 -8.0082415e-09 -1.4190301e-08 -125.28951 0 1600029 -125.28951 -125.28951 7.295975e-09 7.2677998e-09 7.3335937e-10 1.3886766e-08 -125.28951 0 Loop time of 1.23962 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.28843921 -125.289508287 -125.289508287 Force two-norm initial, final = 0.453361 4.17791e-11 Force max component initial, final = 0.439044 3.43378e-11 Final line search alpha, max atom move = 1 3.43378e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98945 | 0.98945 | 0.98945 | 0.0 | 79.82 Neigh | 0.080088 | 0.080088 | 0.080088 | 0.0 | 6.46 Comm | 0.046613 | 0.046613 | 0.046613 | 0.0 | 3.76 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.08 Other | | 0.1223 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 82 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 : 1600029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600029 -125.32492 -125.32492 -75.678539 27.435532 -22.953927 -231.51722 -125.32492 0 1600100 -125.32677 -125.32677 20.092487 12.947203 18.764873 28.565384 -125.32677 0 1600200 -125.32683 -125.32683 -0.14034809 -0.16896247 -0.14703926 -0.10504255 -125.32683 0 1600300 -125.32683 -125.32683 -0.024927506 -0.024274216 -0.028245901 -0.0222624 -125.32683 0 1600400 -125.32683 -125.32683 0.024231943 0.03605253 0.019387172 0.017256128 -125.32683 0 1600500 -125.32683 -125.32683 -4.3326424e-07 2.9727313e-06 -1.3127583e-05 8.8550588e-06 -125.32683 0 1600600 -125.32683 -125.32683 1.6196148e-07 6.9529426e-06 -1.2092142e-06 -5.257844e-06 -125.32683 0 1600680 -125.32683 -125.32683 -2.4206676e-08 -2.5304958e-08 5.7233283e-10 -4.7887404e-08 -125.32683 0 Loop time of 0.990614 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 = -125.324918136 -125.326834842 -125.326834842 Force two-norm initial, final = 0.591871 1.38594e-10 Force max component initial, final = 0.572357 1.18388e-10 Final line search alpha, max atom move = 1 1.18388e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75027 | 0.75027 | 0.75027 | 0.0 | 75.74 Neigh | 0.10843 | 0.10843 | 0.10843 | 0.0 | 10.95 Comm | 0.038905 | 0.038905 | 0.038905 | 0.0 | 3.93 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.07 Other | | 0.09215 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 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 : 1600680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600680 -125.37097 -125.37097 -92.767951 33.830473 -27.95903 -284.1753 -125.37097 0 1600700 -125.37354 -125.37354 -31.391352 -68.606844 14.869271 -40.436484 -125.37354 0 1600800 -125.3739 -125.3739 -3.7820804 1.8991649 -9.2245101 -4.0208959 -125.3739 0 1600900 -125.37393 -125.37393 0.12245812 2.0477461 -2.5615834 0.88121164 -125.37393 0 1601000 -125.37393 -125.37393 -0.25579826 0.002571323 -0.50805381 -0.26191228 -125.37393 0 1601100 -125.37393 -125.37393 0.00077708696 -0.0030544644 0.0015974714 0.0037882539 -125.37393 0 1601200 -125.37393 -125.37393 0.00016638347 -0.00030357733 0.00033319672 0.00046953103 -125.37393 0 1601300 -125.37393 -125.37393 2.4518684e-06 3.3516016e-06 -4.2730156e-07 4.4313051e-06 -125.37393 0 1601380 -125.37393 -125.37393 1.704596e-07 -1.5975433e-08 1.1428691e-06 -6.1551489e-07 -125.37393 0 Loop time of 1.08325 on 1 procs for 700 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 = -125.37096871 -125.373929352 -125.373929352 Force two-norm initial, final = 0.726576 3.23018e-09 Force max component initial, final = 0.702358 2.82389e-09 Final line search alpha, max atom move = 1 2.82389e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80753 | 0.80753 | 0.80753 | 0.0 | 74.55 Neigh | 0.13339 | 0.13339 | 0.13339 | 0.0 | 12.31 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 3.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.07 Other | | 0.09904 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601380 -125.42589 -125.42589 -107.96514 37.908228 -33.085607 -328.71805 -125.42589 0 1601400 -125.42935 -125.42935 -17.284143 -43.445691 -10.016939 1.6102018 -125.42935 0 1601500 -125.42993 -125.42993 -5.3001874 -0.71303792 -2.4260251 -12.761499 -125.42993 0 1601600 -125.42995 -125.42995 -0.12817878 -0.13552664 -0.21235991 -0.036649799 -125.42995 0 1601700 -125.42995 -125.42995 -0.062466144 -0.066543172 -0.049805795 -0.071049464 -125.42995 0 1601800 -125.42995 -125.42995 -0.001396961 -0.0032054757 -0.00098219369 -3.2136924e-06 -125.42995 0 1601900 -125.42995 -125.42995 0.0013394423 -0.0095735527 -0.00028344211 0.013875322 -125.42995 0 1602000 -125.42995 -125.42995 0.0001866772 6.0452431e-05 0.0012759969 -0.00077641775 -125.42995 0 1602100 -125.42995 -125.42995 -9.1012759e-05 -0.00013876238 -0.00017341587 3.9139971e-05 -125.42995 0 1602200 -125.42995 -125.42995 1.9521766e-09 1.3641642e-08 9.7460289e-09 -1.7531141e-08 -125.42995 0 1602217 -125.42995 -125.42995 -1.0065245e-10 5.2326116e-10 2.7704076e-10 -1.1022593e-09 -125.42995 0 Loop time of 1.26634 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.425889697 -125.429952244 -125.429952244 Force two-norm initial, final = 0.840443 6.31618e-12 Force max component initial, final = 0.812196 2.72354e-12 Final line search alpha, max atom move = 1 2.72354e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9507 | 0.9507 | 0.9507 | 0.0 | 75.07 Neigh | 0.14985 | 0.14985 | 0.14985 | 0.0 | 11.83 Comm | 0.049012 | 0.049012 | 0.049012 | 0.0 | 3.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.1157 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 158 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602217 -125.48806 -125.48806 -121.67041 40.073843 -38.063488 -367.02158 -125.48806 0 1602300 -125.49299 -125.49299 -2.0810726 -1.3988357 -1.8766968 -2.9676851 -125.49299 0 1602400 -125.49312 -125.49312 -0.56305097 2.5560591 -5.3331383 1.0879263 -125.49312 0 1602500 -125.49313 -125.49313 -0.2490991 0.062654735 -0.63176214 -0.1781899 -125.49313 0 1602600 -125.49313 -125.49313 -0.014946587 0.62051687 -0.57303308 -0.092323549 -125.49313 0 1602700 -125.49313 -125.49313 0.15507816 0.084544545 0.49251917 -0.11182924 -125.49313 0 1602800 -125.49313 -125.49313 6.6148962e-05 0.00011124274 5.5036972e-05 3.2167171e-05 -125.49313 0 1602900 -125.49313 -125.49313 9.4665893e-08 4.2912522e-07 4.004195e-07 -5.4554704e-07 -125.49313 0 1603000 -125.49313 -125.49313 3.8203734e-09 1.7212053e-08 8.7463346e-09 -1.4497267e-08 -125.49313 0 1603100 -125.49313 -125.49313 7.0158221e-10 5.6663041e-10 5.0773495e-10 1.0303813e-09 -125.49313 0 1603104 -125.49313 -125.49313 -3.5396479e-11 -5.0925847e-09 -3.3837267e-09 8.370122e-09 -125.49313 0 Loop time of 1.38581 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 = -125.48806334 -125.493126451 -125.493126451 Force two-norm initial, final = 0.937533 2.59854e-11 Force max component initial, final = 0.906512 2.06744e-11 Final line search alpha, max atom move = 1 2.06744e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 74.74 Neigh | 0.16697 | 0.16697 | 0.16697 | 0.0 | 12.05 Comm | 0.053693 | 0.053693 | 0.053693 | 0.0 | 3.87 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.1281 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 181 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603104 -125.55438 -125.55438 -127.09576 40.33626 -43.811756 -377.81179 -125.55438 0 1603200 -125.55981 -125.55981 0.22388158 4.0684458 0.31171821 -3.7085192 -125.55981 0 1603300 -125.55989 -125.55989 0.23654228 0.41460709 -0.19794647 0.4929662 -125.55989 0 1603400 -125.55989 -125.55989 1.1461867 0.88756335 1.2523035 1.2986933 -125.55989 0 1603500 -125.55989 -125.55989 -0.16431324 -0.3490762 -0.2279405 0.084076984 -125.55989 0 1603600 -125.55989 -125.55989 -0.0010797418 -0.0081309005 -0.0054062437 0.010297919 -125.55989 0 1603700 -125.55989 -125.55989 -0.0012478657 -0.00063718641 -0.0071388897 0.0040324791 -125.55989 0 1603721 -125.55989 -125.55989 -0.0046631095 0.0095405489 0.0035596717 -0.027089549 -125.55989 0 Loop time of 0.932241 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.554379375 -125.559893017 -125.559893017 Force two-norm initial, final = 0.966387 7.27419e-05 Force max component initial, final = 0.932794 6.68862e-05 Final line search alpha, max atom move = 1 6.68862e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70769 | 0.70769 | 0.70769 | 0.0 | 75.91 Neigh | 0.10137 | 0.10137 | 0.10137 | 0.0 | 10.87 Comm | 0.036031 | 0.036031 | 0.036031 | 0.0 | 3.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.07 Other | | 0.08637 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48759 ave 48759 max 48759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48759 Ave neighs/atom = 420.336 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603721 -125.61894 -125.61894 -120.72246 39.762123 -45.304039 -356.62547 -125.61894 0 1603800 -125.62377 -125.62377 -4.9926917 -4.3995365 4.4159046 -14.994443 -125.62377 0 1603900 -125.62394 -125.62394 -0.19983289 -0.051773633 -0.053238913 -0.49448612 -125.62394 0 1604000 -125.62394 -125.62394 -0.023367163 0.065828841 -0.094364379 -0.04156595 -125.62394 0 1604100 -125.62394 -125.62394 0.012091984 -0.028046968 0.046259222 0.0180637 -125.62394 0 1604200 -125.62394 -125.62394 0.0010524645 0.0013575569 0.0013738223 0.00042601421 -125.62394 0 1604300 -125.62394 -125.62394 6.1856008e-08 -6.1481675e-07 9.0131325e-07 -1.0092848e-07 -125.62394 0 1604400 -125.62394 -125.62394 1.0623076e-07 1.1351122e-07 1.1696339e-07 8.8217668e-08 -125.62394 0 1604433 -125.62394 -125.62394 9.692847e-08 1.4183337e-07 3.7033864e-08 1.1191817e-07 -125.62394 0 Loop time of 1.0867 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.618938827 -125.623937432 -125.623937432 Force two-norm initial, final = 0.914021 4.55386e-10 Force max component initial, final = 0.880132 3.49855e-10 Final line search alpha, max atom move = 1 3.49855e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82409 | 0.82409 | 0.82409 | 0.0 | 75.83 Neigh | 0.11877 | 0.11877 | 0.11877 | 0.0 | 10.93 Comm | 0.041805 | 0.041805 | 0.041805 | 0.0 | 3.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.1011 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604433 -125.67268 -125.67268 -100.27666 34.591115 -42.002766 -293.41833 -125.67268 0 1604500 -125.67588 -125.67588 -3.4525504 -2.9977764 -5.9759985 -1.3838764 -125.67588 0 1604600 -125.676 -125.676 -1.3386495 -3.4208735 -0.10994667 -0.48512845 -125.676 0 1604700 -125.67601 -125.67601 0.073676614 0.074499573 0.070637192 0.075893079 -125.67601 0 1604800 -125.67601 -125.67601 0.034264937 0.036691531 0.02622237 0.03988091 -125.67601 0 1604900 -125.67601 -125.67601 -0.00029813316 4.0928635e-05 -0.0018555539 0.00092022577 -125.67601 0 1605000 -125.67601 -125.67601 3.6960363e-05 -1.9190885e-05 1.8079923e-05 0.00011199205 -125.67601 0 1605100 -125.67601 -125.67601 4.0071559e-08 1.7590066e-07 5.0043898e-07 -5.5612496e-07 -125.67601 0 1605200 -125.67601 -125.67601 -5.2121166e-08 -5.7071008e-08 -4.8606889e-08 -5.0685602e-08 -125.67601 0 1605300 -125.67601 -125.67601 -4.2403143e-09 1.4747334e-10 -2.0664011e-08 7.7955946e-09 -125.67601 0 1605326 -125.67601 -125.67601 4.8467554e-10 1.7634551e-09 1.2858519e-09 -1.5952804e-09 -125.67601 0 Loop time of 1.367 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.672681598 -125.676007151 -125.676007151 Force two-norm initial, final = 0.753749 7.59877e-12 Force max component initial, final = 0.723873 4.34857e-12 Final line search alpha, max atom move = 1 4.34857e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 75.87 Neigh | 0.14892 | 0.14892 | 0.14892 | 0.0 | 10.89 Comm | 0.052476 | 0.052476 | 0.052476 | 0.0 | 3.84 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.1273 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605326 -125.70408 -125.70408 -54.397356 31.020361 -30.950607 -163.26182 -125.70408 0 1605400 -125.70512 -125.70512 0.67669524 1.0559771 0.33259075 0.64151792 -125.70512 0 1605500 -125.70513 -125.70513 0.077741002 0.31663058 0.2432849 -0.32669247 -125.70513 0 1605600 -125.70513 -125.70513 -0.048913676 -0.18175664 -0.18876009 0.2237757 -125.70513 0 1605700 -125.70513 -125.70513 -0.0029863505 0.00058775111 -0.00012151962 -0.0094252829 -125.70513 0 1605800 -125.70513 -125.70513 -0.0013456857 -0.0013375849 -0.0011252754 -0.0015741969 -125.70513 0 1605900 -125.70513 -125.70513 -0.00019639437 0.00085687042 0.00039367998 -0.0018397335 -125.70513 0 1606000 -125.70513 -125.70513 -7.4086875e-05 -6.7324356e-05 -5.5426014e-05 -9.9510254e-05 -125.70513 0 1606100 -125.70513 -125.70513 1.5327145e-09 3.8637649e-08 -8.2959421e-09 -2.5743564e-08 -125.70513 0 1606199 -125.70513 -125.70513 -8.1912923e-10 -5.5067886e-10 -7.6746957e-10 -1.1392393e-09 -125.70513 0 Loop time of 1.29007 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704083601 -125.705133971 -125.705133971 Force two-norm initial, final = 0.427109 5.19665e-12 Force max component initial, final = 0.402653 2.80984e-12 Final line search alpha, max atom move = 1 2.80984e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 80.52 Neigh | 0.071924 | 0.071924 | 0.071924 | 0.0 | 5.58 Comm | 0.04875 | 0.04875 | 0.04875 | 0.0 | 3.78 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.07 Other | | 0.1295 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1606199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606199 -125.70302 -125.70302 4.5671332 19.30405 -16.315756 10.713105 -125.70302 0 1606200 -125.70302 -125.70302 -4.8756746 -2.3191337 -6.5682875 -5.7396025 -125.70302 0 1606300 -125.70303 -125.70303 -0.27333109 0.032128381 -0.19034714 -0.66177451 -125.70303 0 1606400 -125.70303 -125.70303 0.18037235 0.11129341 0.21392383 0.21589981 -125.70303 0 1606500 -125.70303 -125.70303 0.076234802 0.094396767 0.11056958 0.023738059 -125.70303 0 1606600 -125.70303 -125.70303 0.009064741 0.0080758929 0.0079042314 0.011214099 -125.70303 0 1606700 -125.70303 -125.70303 -0.0055875156 -0.015221644 -0.0095158041 0.0079749007 -125.70303 0 1606800 -125.70303 -125.70303 0.0080311558 0.014582285 0.012238948 -0.0027277654 -125.70303 0 1606900 -125.70303 -125.70303 -0.0059036032 -0.0067841473 -0.0071852425 -0.0037414199 -125.70303 0 1606919 -125.70303 -125.70303 0.00052631103 0.00053646716 0.00050200836 0.00054045757 -125.70303 0 Loop time of 0.982283 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.70302309 -125.703028537 -125.703028537 Force two-norm initial, final = 0.0679565 3.08661e-06 Force max component initial, final = 0.0476024 1.33273e-06 Final line search alpha, max atom move = 1 1.33273e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83942 | 0.83942 | 0.83942 | 0.0 | 85.46 Neigh | 0.0043802 | 0.0043802 | 0.0043802 | 0.0 | 0.45 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 3.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.08 Other | | 0.1023 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1606919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606919 -125.66757 -125.66757 71.468917 7.7998072 2.035988 204.57096 -125.66757 0 1607000 -125.669 -125.669 -1.0402824 0.45588616 -0.80780255 -2.7689309 -125.669 0 1607100 -125.66904 -125.66904 0.079987766 0.46367776 -0.020803756 -0.2029107 -125.66904 0 1607200 -125.66904 -125.66904 0.59377777 0.62700596 0.6049546 0.54937277 -125.66904 0 1607300 -125.66904 -125.66904 0.004468077 0.0057420114 -0.00057212148 0.0082343412 -125.66904 0 1607400 -125.66904 -125.66904 0.00056819121 0.007965454 -0.0035769366 -0.0026839438 -125.66904 0 1607500 -125.66904 -125.66904 0.00011941895 0.00016559249 -0.00015997347 0.00035263785 -125.66904 0 1607577 -125.66904 -125.66904 -2.2937764e-06 -1.7791713e-06 -2.5237435e-06 -2.5784143e-06 -125.66904 0 Loop time of 0.972389 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.667573747 -125.669036438 -125.669036438 Force two-norm initial, final = 0.517854 1.08816e-08 Force max component initial, final = 0.504463 6.35797e-09 Final line search alpha, max atom move = 1 6.35797e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76373 | 0.76373 | 0.76373 | 0.0 | 78.54 Neigh | 0.077455 | 0.077455 | 0.077455 | 0.0 | 7.97 Comm | 0.036558 | 0.036558 | 0.036558 | 0.0 | 3.76 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.08 Other | | 0.09371 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1607577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607577 -125.60618 -125.60618 123.78647 -10.986205 17.40293 364.94268 -125.60618 0 1607600 -125.61012 -125.61012 -5.1824286 -10.968728 -16.29904 11.720483 -125.61012 0 1607700 -125.61064 -125.61064 0.89772552 3.2015975 -2.2992108 1.7907899 -125.61064 0 1607800 -125.61066 -125.61066 -0.19078287 -0.75034104 -0.0095759028 0.18756834 -125.61066 0 1607900 -125.61066 -125.61066 0.25226596 0.61658113 0.42320518 -0.28298843 -125.61066 0 1608000 -125.61066 -125.61066 -0.040238352 0.023873691 -0.12828343 -0.016305316 -125.61066 0 1608100 -125.61066 -125.61066 0.067250721 0.11876423 0.092938743 -0.0099508153 -125.61066 0 1608200 -125.61066 -125.61066 0.0044235904 0.014780066 0.0085346675 -0.010043962 -125.61066 0 1608300 -125.61066 -125.61066 -0.0002203734 0.0029160545 0.0043476309 -0.0079248056 -125.61066 0 1608385 -125.61066 -125.61066 1.5955189e-06 7.5236687e-08 3.1301966e-07 4.3983003e-06 -125.61066 0 Loop time of 1.25163 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 = -125.606182675 -125.610659036 -125.610659036 Force two-norm initial, final = 0.924785 2.70506e-08 Force max component initial, final = 0.9001 1.08472e-08 Final line search alpha, max atom move = 1 1.08472e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93861 | 0.93861 | 0.93861 | 0.0 | 74.99 Neigh | 0.14795 | 0.14795 | 0.14795 | 0.0 | 11.82 Comm | 0.048304 | 0.048304 | 0.048304 | 0.0 | 3.86 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1157 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608385 -125.53203 -125.53203 157.28553 -23.046306 27.271066 467.63182 -125.53203 0 1608400 -125.5377 -125.5377 63.939916 70.400489 27.780133 93.639127 -125.5377 0 1608500 -125.53897 -125.53897 -1.2569136 -5.2964848 0.85424632 0.67149759 -125.53897 0 1608600 -125.53901 -125.53901 -0.12326929 0.081018136 -0.86768485 0.41685884 -125.53901 0 1608700 -125.53901 -125.53901 0.0054529832 0.35851698 -0.24905616 -0.093101873 -125.53901 0 1608800 -125.53901 -125.53901 -0.025220046 -0.11525646 0.013364376 0.026231945 -125.53901 0 1608900 -125.53901 -125.53901 -0.0065904569 0.0045537354 -0.010629719 -0.013695387 -125.53901 0 1609000 -125.53901 -125.53901 -0.0013300044 -0.0037612962 -0.00069304462 0.00046432748 -125.53901 0 1609100 -125.53901 -125.53901 0.00044593672 0.00043859564 0.0003953544 0.0005038601 -125.53901 0 1609200 -125.53901 -125.53901 3.0893859e-09 -2.0106082e-10 2.5532856e-09 6.915933e-09 -125.53901 0 1609226 -125.53901 -125.53901 7.2504446e-08 6.9229439e-08 7.5964659e-08 7.2319241e-08 -125.53901 0 Loop time of 1.24804 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.532026971 -125.539014458 -125.539014458 Force two-norm initial, final = 1.18607 3.10872e-10 Force max component initial, final = 1.15375 1.87488e-10 Final line search alpha, max atom move = 1 1.87488e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96583 | 0.96583 | 0.96583 | 0.0 | 77.39 Neigh | 0.11601 | 0.11601 | 0.11601 | 0.0 | 9.29 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 3.77 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.07 Other | | 0.1181 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609226 -125.45593 -125.45593 168.31775 -31.342394 31.306162 504.98949 -125.45593 0 1609300 -125.46371 -125.46371 7.4205636 2.8776585 30.217045 -10.833012 -125.46371 0 1609400 -125.46384 -125.46384 -1.0223874 -5.3864368 -1.5332834 3.8525579 -125.46384 0 1609500 -125.46384 -125.46384 -0.22442116 0.14039388 0.19762799 -1.0112853 -125.46384 0 1609600 -125.46384 -125.46384 -0.018019503 0.92973037 0.11230238 -1.0960913 -125.46384 0 1609700 -125.46384 -125.46384 0.14276947 0.43956096 -0.069873509 0.058620971 -125.46384 0 1609800 -125.46384 -125.46384 0.014874996 -0.0094410098 0.00092585916 0.053140139 -125.46384 0 1609900 -125.46384 -125.46384 -5.9254928e-05 0.0041449425 -0.005913881 0.0015911737 -125.46384 0 1610000 -125.46384 -125.46384 -2.2106245e-06 -4.2270028e-06 -2.9334586e-06 5.285879e-07 -125.46384 0 1610100 -125.46384 -125.46384 1.5425324e-08 1.9582157e-08 2.5448025e-08 1.2457905e-09 -125.46384 0 1610193 -125.46384 -125.46384 -2.2972444e-09 -6.9625686e-09 -1.0030315e-08 1.0101151e-08 -125.46384 0 Loop time of 1.44978 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.45593021 -125.463843833 -125.463843833 Force two-norm initial, final = 1.28173 3.93742e-11 Force max component initial, final = 1.24644 2.49306e-11 Final line search alpha, max atom move = 1 2.49306e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 75.84 Neigh | 0.15982 | 0.15982 | 0.15982 | 0.0 | 11.02 Comm | 0.055606 | 0.055606 | 0.055606 | 0.0 | 3.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.07 Other | | 0.1336 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610193 -125.3844 -125.3844 162.36211 -38.126272 31.420556 493.79206 -125.3844 0 1610200 -125.3894 -125.3894 5.2930788 -16.015309 5.8838694 26.010676 -125.3894 0 1610300 -125.39176 -125.39176 4.6555997 -8.9769567 0.71578175 22.227974 -125.39176 0 1610400 -125.39184 -125.39184 -7.0337737 -6.2706224 -12.635975 -2.194724 -125.39184 0 1610500 -125.39185 -125.39185 0.1425934 0.28506325 0.016667775 0.12604918 -125.39185 0 1610600 -125.39185 -125.39185 -0.0027906228 -0.0015676314 -0.0084324703 0.0016282333 -125.39185 0 1610700 -125.39185 -125.39185 -0.0078005104 -0.0025524181 -0.012472887 -0.0083762257 -125.39185 0 1610800 -125.39185 -125.39185 0.0052174343 0.0097160026 -0.001577672 0.0075139724 -125.39185 0 1610900 -125.39185 -125.39185 0.0038930588 -0.013671146 -0.0025178061 0.027868128 -125.39185 0 1611000 -125.39185 -125.39185 8.6804403e-05 0.0021485407 -0.0020950306 0.00020690306 -125.39185 0 1611100 -125.39185 -125.39185 -6.7944799e-08 5.2083088e-06 -4.736781e-06 -6.7536218e-07 -125.39185 0 1611200 -125.39185 -125.39185 5.9740206e-09 6.5570923e-09 2.2880983e-09 9.0768711e-09 -125.39185 0 1611300 -125.39185 -125.39185 9.523714e-09 1.7239481e-08 1.432355e-08 -2.9918891e-09 -125.39185 0 1611400 -125.39185 -125.39185 8.5840126e-10 4.6791989e-10 -3.3117318e-10 2.4384571e-09 -125.39185 0 1611424 -125.39185 -125.39185 1.8878046e-10 1.7093891e-10 -1.2899536e-10 5.2439784e-10 -125.39185 0 Loop time of 1.75534 on 1 procs for 1231 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.384395017 -125.391845676 -125.391845676 Force two-norm initial, final = 1.25449 4.26551e-12 Force max component initial, final = 1.21936 1.29487e-12 Final line search alpha, max atom move = 1 1.29487e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 79.41 Neigh | 0.12542 | 0.12542 | 0.12542 | 0.0 | 7.15 Comm | 0.065498 | 0.065498 | 0.065498 | 0.0 | 3.73 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.07 Other | | 0.1689 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611424 -125.32082 -125.32082 149.81572 -37.029344 31.629197 454.84729 -125.32082 0 1611500 -125.32687 -125.32687 -4.4923336 -13.477018 4.9314394 -4.9314219 -125.32687 0 1611600 -125.32706 -125.32706 1.5075384 4.6681046 4.1181761 -4.2636654 -125.32706 0 1611700 -125.32707 -125.32707 0.08185157 0.036834101 0.1383691 0.070351507 -125.32707 0 1611800 -125.32707 -125.32707 -0.2124939 -0.79104496 0.28805914 -0.13449588 -125.32707 0 1611900 -125.32707 -125.32707 -0.034824161 -0.019649774 -0.016105459 -0.06871725 -125.32707 0 1612000 -125.32707 -125.32707 -0.010224337 0.00045242978 0.00084518853 -0.031970628 -125.32707 0 1612100 -125.32707 -125.32707 -0.046900626 0.042883762 0.022627566 -0.20621321 -125.32707 0 1612200 -125.32707 -125.32707 -0.021503438 -0.0049433912 -0.0082577561 -0.051309165 -125.32707 0 1612300 -125.32707 -125.32707 -0.0006346055 0.0076653882 -0.0060370684 -0.0035321363 -125.32707 0 1612400 -125.32707 -125.32707 0.00062937726 0.0010765907 0.0010665612 -0.0002550201 -125.32707 0 1612500 -125.32707 -125.32707 6.9599928e-07 8.120716e-06 -6.1881638e-06 1.5544568e-07 -125.32707 0 1612600 -125.32707 -125.32707 -8.7283568e-09 -3.8492227e-08 -1.243481e-08 2.4741967e-08 -125.32707 0 1612609 -125.32707 -125.32707 2.6277916e-09 2.2209712e-09 5.2542385e-09 4.0816504e-10 -125.32707 0 Loop time of 1.73755 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.320822421 -125.32706817 -125.32706817 Force two-norm initial, final = 1.15595 1.57598e-11 Force max component initial, final = 1.1237 1.29855e-11 Final line search alpha, max atom move = 1 1.29855e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3678 | 1.3678 | 1.3678 | 0.0 | 78.72 Neigh | 0.13548 | 0.13548 | 0.13548 | 0.0 | 7.80 Comm | 0.065372 | 0.065372 | 0.065372 | 0.0 | 3.76 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.07 Other | | 0.1674 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48663 ave 48663 max 48663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48663 Ave neighs/atom = 419.509 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612609 -125.26663 -125.26663 126.87217 -36.216904 25.07971 391.75371 -125.26663 0 1612700 -125.27129 -125.27129 -2.1330312 -1.8046351 -5.5153964 0.920938 -125.27129 0 1612800 -125.27133 -125.27133 0.20981449 -0.095534927 -0.23118214 0.95616053 -125.27133 0 1612900 -125.27133 -125.27133 -0.090017975 0.32171498 -0.079057903 -0.512711 -125.27133 0 1613000 -125.27133 -125.27133 0.054516442 0.10919197 -0.018751269 0.07310863 -125.27133 0 1613100 -125.27133 -125.27133 0.10456026 0.22802363 0.0013632104 0.084293957 -125.27133 0 1613200 -125.27133 -125.27133 -0.030210057 -0.1291742 0.11528856 -0.076744534 -125.27133 0 1613300 -125.27133 -125.27133 0.0033488565 0.0082453725 -0.015362381 0.017163578 -125.27133 0 1613400 -125.27133 -125.27133 -0.0003079262 -0.00041827387 -0.0008456084 0.00034010366 -125.27133 0 1613500 -125.27133 -125.27133 0.00020531227 3.0543099e-05 -0.00034520188 0.0009305956 -125.27133 0 1613600 -125.27133 -125.27133 3.6355658e-07 1.3276586e-06 -1.2609649e-07 -1.1089233e-07 -125.27133 0 1613700 -125.27133 -125.27133 -3.7815175e-08 2.5672901e-08 -1.6081554e-07 2.1697114e-08 -125.27133 0 1613800 -125.27133 -125.27133 -4.1093988e-09 -2.6767086e-09 -7.1245979e-09 -2.5268898e-09 -125.27133 0 1613812 -125.27133 -125.27133 -9.7232559e-10 -1.1492452e-09 -1.5298384e-09 -2.3789314e-10 -125.27133 0 Loop time of 1.7267 on 1 procs for 1203 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.266632859 -125.271329004 -125.271329004 Force two-norm initial, final = 0.996436 5.61148e-12 Force max component initial, final = 0.968248 3.78239e-12 Final line search alpha, max atom move = 1 3.78239e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 79.93 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 6.53 Comm | 0.064126 | 0.064126 | 0.064126 | 0.0 | 3.71 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.08 Other | | 0.1681 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613812 -125.22211 -125.22211 105.64652 -31.916677 20.796949 328.05927 -125.22211 0 1613900 -125.22529 -125.22529 9.2431917 7.599579 19.550596 0.57940029 -125.22529 0 1614000 -125.22538 -125.22538 -1.6837965 -1.0327403 -2.6750388 -1.3436104 -125.22538 0 1614100 -125.22538 -125.22538 -0.018759563 0.12095298 0.097020349 -0.27425201 -125.22538 0 1614200 -125.22538 -125.22538 -0.030375345 0.018100436 -0.023034384 -0.086192087 -125.22538 0 1614300 -125.22538 -125.22538 -0.0013489996 -0.0009802731 -0.00091638794 -0.0021503378 -125.22538 0 1614400 -125.22538 -125.22538 -0.001422537 -0.0011946072 -0.0018833795 -0.0011896244 -125.22538 0 1614500 -125.22538 -125.22538 -6.4870558e-07 -2.2163829e-07 -5.5359582e-07 -1.1708826e-06 -125.22538 0 1614600 -125.22538 -125.22538 4.6642737e-09 -1.5412925e-08 -1.1864911e-08 4.1270657e-08 -125.22538 0 1614644 -125.22538 -125.22538 8.7620772e-09 1.3172788e-09 4.6588369e-09 2.0310116e-08 -125.22538 0 Loop time of 1.22317 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.222110368 -125.22538189 -125.22538189 Force two-norm initial, final = 0.834422 5.21162e-11 Force max component initial, final = 0.811132 5.02166e-11 Final line search alpha, max atom move = 1 5.02166e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96127 | 0.96127 | 0.96127 | 0.0 | 78.59 Neigh | 0.095859 | 0.095859 | 0.095859 | 0.0 | 7.84 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 3.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.07 Other | | 0.1183 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614644 -125.1873 -125.1873 81.873694 -26.017111 15.608145 256.03005 -125.1873 0 1614700 -125.18925 -125.18925 -8.8393904 -6.9733192 -6.8532563 -12.691596 -125.18925 0 1614800 -125.18933 -125.18933 -0.051011992 -0.2243414 -0.13301913 0.20432455 -125.18933 0 1614900 -125.18933 -125.18933 -0.021257904 -0.082098165 -0.022361805 0.040686257 -125.18933 0 1615000 -125.18933 -125.18933 -0.010253603 -0.096027201 0.023166669 0.042099724 -125.18933 0 1615100 -125.18933 -125.18933 -0.00025094316 -0.00021010259 -0.00023967332 -0.00030305357 -125.18933 0 1615200 -125.18933 -125.18933 -6.5150809e-06 -7.7019051e-05 5.9721326e-05 -2.247518e-06 -125.18933 0 1615283 -125.18933 -125.18933 1.1553742e-06 1.1601816e-06 1.2753257e-06 1.0306153e-06 -125.18933 0 Loop time of 0.980869 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.187299247 -125.189331873 -125.189331873 Force two-norm initial, final = 0.651523 4.98109e-09 Force max component initial, final = 0.633244 3.15503e-09 Final line search alpha, max atom move = 1 3.15503e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75246 | 0.75246 | 0.75246 | 0.0 | 76.71 Neigh | 0.095534 | 0.095534 | 0.095534 | 0.0 | 9.74 Comm | 0.037938 | 0.037938 | 0.037938 | 0.0 | 3.87 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.09408 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615283 -125.16202 -125.16202 58.377365 -21.408613 11.195059 185.34565 -125.16202 0 1615300 -125.16296 -125.16296 -10.582079 -10.323601 -7.5610655 -13.861571 -125.16296 0 1615400 -125.1631 -125.1631 -1.2827141 1.9653085 -1.3303918 -4.483059 -125.1631 0 1615500 -125.1631 -125.1631 -0.0029877932 0.00021595533 -0.023447492 0.014268157 -125.1631 0 1615600 -125.1631 -125.1631 -0.017345521 -0.018875699 0.0081548936 -0.041315758 -125.1631 0 1615700 -125.1631 -125.1631 0.0008662053 0.0027565278 0.00027313051 -0.00043104243 -125.1631 0 1615800 -125.1631 -125.1631 5.6120299e-07 4.2029402e-06 2.172024e-06 -4.6913552e-06 -125.1631 0 1615900 -125.1631 -125.1631 4.9107383e-07 2.8427459e-07 8.3252172e-07 3.5642517e-07 -125.1631 0 1616000 -125.1631 -125.1631 5.402142e-09 2.9511617e-08 -1.1855517e-08 -1.4496738e-09 -125.1631 0 1616014 -125.1631 -125.1631 8.8491397e-10 2.5245013e-10 -1.3000264e-10 2.5322944e-09 -125.1631 0 Loop time of 1.03706 on 1 procs for 731 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 = -125.162017652 -125.163099938 -125.163099938 Force two-norm initial, final = 0.472346 8.05161e-12 Force max component initial, final = 0.458538 6.26478e-12 Final line search alpha, max atom move = 1 6.26478e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82855 | 0.82855 | 0.82855 | 0.0 | 79.89 Neigh | 0.067807 | 0.067807 | 0.067807 | 0.0 | 6.54 Comm | 0.039012 | 0.039012 | 0.039012 | 0.0 | 3.76 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.07 Other | | 0.1008 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 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 : 1616014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616014 -125.1461 -125.1461 37.930684 -12.788127 7.9834136 118.59677 -125.1461 0 1616100 -125.14652 -125.14652 2.7635085 0.52507997 3.2614213 4.5040242 -125.14652 0 1616200 -125.14654 -125.14654 0.0040150305 0.0074952787 0.036907662 -0.032357849 -125.14654 0 1616300 -125.14654 -125.14654 -0.12029899 -0.1902978 -0.15076803 -0.019831154 -125.14654 0 1616400 -125.14654 -125.14654 -0.0018636192 0.020006015 -0.0026256559 -0.022971217 -125.14654 0 1616500 -125.14654 -125.14654 -0.00099616846 -0.0029262295 0.0018799151 -0.0019421909 -125.14654 0 1616600 -125.14654 -125.14654 0.0032544514 -0.0039093708 -0.0027734531 0.016446178 -125.14654 0 1616700 -125.14654 -125.14654 0.0003429875 -0.0014985739 0.0049837593 -0.0024562229 -125.14654 0 1616800 -125.14654 -125.14654 9.2593558e-08 1.3255564e-06 1.5621188e-06 -2.6098945e-06 -125.14654 0 1616900 -125.14654 -125.14654 4.2966138e-09 1.157374e-08 -2.520537e-09 3.8366382e-09 -125.14654 0 1616997 -125.14654 -125.14654 -4.1197088e-09 -5.2927405e-09 2.9521558e-09 -1.0018542e-08 -125.14654 0 Loop time of 1.39346 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 = -125.14609643 -125.146536456 -125.146536456 Force two-norm initial, final = 0.301927 3.00372e-11 Force max component initial, final = 0.29346 2.47902e-11 Final line search alpha, max atom move = 1 2.47902e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 81.27 Neigh | 0.069298 | 0.069298 | 0.069298 | 0.0 | 4.97 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 3.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.08 Other | | 0.139 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1616997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616997 -125.13941 -125.13941 16.481053 -3.6204917 3.1247556 49.938896 -125.13941 0 1617000 -125.13942 -125.13942 11.58312 6.7325476 5.5939401 22.422873 -125.13942 0 1617100 -125.13949 -125.13949 -0.19668288 0.80543433 0.075511111 -1.4709941 -125.13949 0 1617200 -125.13949 -125.13949 -0.070170631 -0.10789932 -0.08670613 -0.015906442 -125.13949 0 1617300 -125.13949 -125.13949 -0.080246587 -0.04746302 -0.066123522 -0.12715322 -125.13949 0 1617400 -125.13949 -125.13949 -0.025537523 -0.048920715 -0.0037861413 -0.023905713 -125.13949 0 1617500 -125.13949 -125.13949 -0.00054636169 -0.00052575583 -0.00022940643 -0.00088392283 -125.13949 0 1617600 -125.13949 -125.13949 -1.8200075e-06 -4.4741015e-06 -2.5675373e-07 -7.2916721e-07 -125.13949 0 1617700 -125.13949 -125.13949 -2.3466994e-09 -7.6103484e-09 -3.4514438e-08 3.5084688e-08 -125.13949 0 1617800 -125.13949 -125.13949 -5.8021821e-09 -1.3239363e-08 -8.1973772e-09 4.0301936e-09 -125.13949 0 1617900 -125.13949 -125.13949 -2.1361019e-09 -5.8573938e-10 -1.2628799e-08 6.8062328e-09 -125.13949 0 1617921 -125.13949 -125.13949 5.2414521e-10 9.460658e-10 9.8579661e-11 5.2779017e-10 -125.13949 0 Loop time of 1.25949 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 = -125.13941341 -125.139493559 -125.139493559 Force two-norm initial, final = 0.126749 5.77728e-12 Force max component initial, final = 0.123586 2.3414e-12 Final line search alpha, max atom move = 1 2.3414e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 84.13 Neigh | 0.023822 | 0.023822 | 0.023822 | 0.0 | 1.89 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 3.59 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.08 Other | | 0.1295 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 1617921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617921 -125.1419 -125.1419 -5.5920415 1.2574274 -0.47161515 -17.561937 -125.1419 0 1618000 -125.14191 -125.14191 0.14369801 0.05169324 0.75247236 -0.37307158 -125.14191 0 1618100 -125.14191 -125.14191 -0.039914756 -0.036382626 -0.054758617 -0.028603024 -125.14191 0 1618172 -125.14191 -125.14191 -0.001091999 -0.0010410049 -0.00095247454 -0.0012825176 -125.14191 0 Loop time of 0.343554 on 1 procs for 251 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 = -125.14190059 -125.141909693 -125.141909693 Force two-norm initial, final = 0.0443855 4.95145e-06 Force max component initial, final = 0.0434637 3.17408e-06 Final line search alpha, max atom move = 1 3.17408e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28811 | 0.28811 | 0.28811 | 0.0 | 83.86 Neigh | 0.0076208 | 0.0076208 | 0.0076208 | 0.0 | 2.22 Comm | 0.012312 | 0.012312 | 0.012312 | 0.0 | 3.58 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.08 Other | | 0.03521 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 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 : 1618172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618172 -125.1536 -125.1536 -24.688848 10.465373 -4.8472642 -79.684653 -125.1536 0 1618200 -125.15379 -125.15379 -4.4283371 -19.084808 -8.9946499 14.794447 -125.15379 0 1618300 -125.15382 -125.15382 -0.17850451 -0.99029209 -0.11648175 0.57126032 -125.15382 0 1618400 -125.15382 -125.15382 -0.31495291 -0.082621094 -0.57037163 -0.29186601 -125.15382 0 1618500 -125.15382 -125.15382 0.086872214 0.38399171 -0.053523236 -0.069851837 -125.15382 0 1618600 -125.15382 -125.15382 -0.0035494141 -0.0022607976 -0.0045004746 -0.00388697 -125.15382 0 1618700 -125.15382 -125.15382 -3.219744e-06 -4.9573984e-06 -1.1891073e-05 7.1892393e-06 -125.15382 0 1618800 -125.15382 -125.15382 -5.9733649e-07 -8.1591148e-07 -4.3505126e-06 3.3744146e-06 -125.15382 0 1618900 -125.15382 -125.15382 2.4366308e-09 3.7671597e-09 7.2610862e-09 -3.7183535e-09 -125.15382 0 1619000 -125.15382 -125.15382 -2.934855e-10 1.853573e-09 3.2556108e-10 -3.0595906e-09 -125.15382 0 1619100 -125.15382 -125.15382 2.0893211e-09 4.0651388e-09 -4.7147051e-09 6.9175295e-09 -125.15382 0 1619117 -125.15382 -125.15382 -2.9820148e-10 -3.6240377e-10 -5.3604053e-10 3.8398686e-12 -125.15382 0 Loop time of 1.33196 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 = -125.153604878 -125.153819168 -125.153819168 Force two-norm initial, final = 0.20346 2.00699e-12 Force max component initial, final = 0.197206 1.32651e-12 Final line search alpha, max atom move = 1 1.32651e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 80.47 Neigh | 0.078847 | 0.078847 | 0.078847 | 0.0 | 5.92 Comm | 0.049412 | 0.049412 | 0.049412 | 0.0 | 3.71 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.07 Other | | 0.1307 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619117 -125.17456 -125.17456 -44.920116 16.141808 -8.6257836 -142.27637 -125.17456 0 1619200 -125.17525 -125.17525 0.6195415 -4.4224464 9.6126124 -3.3315414 -125.17525 0 1619300 -125.17526 -125.17526 0.34383838 0.50143612 0.3919662 0.13811281 -125.17526 0 1619400 -125.17526 -125.17526 -0.016208594 0.15099852 -0.10762826 -0.091996044 -125.17526 0 1619500 -125.17526 -125.17526 0.00012184661 -0.00017246122 0.00038875967 0.00014924137 -125.17526 0 1619600 -125.17526 -125.17526 2.3234986e-06 1.0969654e-06 2.8260639e-06 3.0474665e-06 -125.17526 0 1619700 -125.17526 -125.17526 1.8753438e-08 -5.5633959e-09 -3.0001942e-08 9.1825653e-08 -125.17526 0 1619749 -125.17526 -125.17526 -8.1400955e-09 -6.1573479e-09 -4.4548233e-08 2.6285294e-08 -125.17526 0 Loop time of 0.926309 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.17456403 -125.175257024 -125.175257024 Force two-norm initial, final = 0.362463 1.31676e-10 Force max component initial, final = 0.35208 1.10224e-10 Final line search alpha, max atom move = 1 1.10224e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71715 | 0.71715 | 0.71715 | 0.0 | 77.42 Neigh | 0.08568 | 0.08568 | 0.08568 | 0.0 | 9.25 Comm | 0.035468 | 0.035468 | 0.035468 | 0.0 | 3.83 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.08722 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 96 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 : 1619749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619749 -125.20495 -125.20495 -64.314277 21.390632 -11.867479 -202.46599 -125.20495 0 1619800 -125.20632 -125.20632 0.84731018 1.9215954 3.1734482 -2.5531131 -125.20632 0 1619900 -125.20639 -125.20639 8.1592815 4.8125202 11.016377 8.6489469 -125.20639 0 1620000 -125.20639 -125.20639 0.0075604611 -0.030297707 0.023230252 0.029748839 -125.20639 0 1620100 -125.20639 -125.20639 -0.0090044451 -0.0074224182 -0.0084082159 -0.011182701 -125.20639 0 1620200 -125.20639 -125.20639 1.3146853e-06 3.5554435e-06 1.3056312e-06 -9.170187e-07 -125.20639 0 1620300 -125.20639 -125.20639 1.3241737e-07 1.4541443e-07 1.3077037e-07 1.2106732e-07 -125.20639 0 1620379 -125.20639 -125.20639 -1.2181138e-09 -1.1560322e-09 -1.4662438e-09 -1.0320656e-09 -125.20639 0 Loop time of 0.963009 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 = -125.204954964 -125.206387918 -125.206387918 Force two-norm initial, final = 0.515338 7.24733e-12 Force max component initial, final = 0.500948 3.62709e-12 Final line search alpha, max atom move = 1 3.62709e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73846 | 0.73846 | 0.73846 | 0.0 | 76.68 Neigh | 0.09373 | 0.09373 | 0.09373 | 0.0 | 9.73 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 3.90 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.09239 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 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 : 1620379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620379 -125.245 -125.245 -85.268726 23.95577 -17.580125 -262.18182 -125.245 0 1620400 -125.24712 -125.24712 -3.1543382 41.721468 -1.1389073 -50.045575 -125.24712 0 1620500 -125.24742 -125.24742 -4.0299915 -8.0489741 -4.8365599 0.79555951 -125.24742 0 1620600 -125.24743 -125.24743 0.25920739 0.25209565 0.23274411 0.2927824 -125.24743 0 1620700 -125.24743 -125.24743 -0.17343101 -0.28848356 -0.45113057 0.21932109 -125.24743 0 1620800 -125.24743 -125.24743 -0.24286926 -0.067013823 -0.15120183 -0.51039214 -125.24743 0 1620900 -125.24743 -125.24743 -0.0390107 0.049614195 -0.027652819 -0.13899347 -125.24743 0 1621000 -125.24743 -125.24743 -0.018701633 -0.0028375813 -0.011668206 -0.041599113 -125.24743 0 1621100 -125.24743 -125.24743 0.0038119456 0.022324386 -0.034397657 0.023509108 -125.24743 0 1621200 -125.24743 -125.24743 -8.7509511e-05 -0.00015186359 -7.8256984e-05 -3.2407964e-05 -125.24743 0 1621300 -125.24743 -125.24743 -3.3513346e-07 2.9067587e-06 7.0808075e-07 -4.6202399e-06 -125.24743 0 1621400 -125.24743 -125.24743 1.9600225e-08 1.601408e-08 3.2884266e-08 9.9023292e-09 -125.24743 0 1621500 -125.24743 -125.24743 8.1350767e-09 6.2877232e-10 5.4919576e-09 1.82845e-08 -125.24743 0 1621516 -125.24743 -125.24743 -8.332928e-11 1.7004781e-09 -1.9426253e-09 -7.8406898e-12 -125.24743 0 Loop time of 1.62823 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.244996743 -125.247429861 -125.247429861 Force two-norm initial, final = 0.666621 7.19092e-12 Force max component initial, final = 0.648552 4.80414e-12 Final line search alpha, max atom move = 1 4.80414e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 80.26 Neigh | 0.099529 | 0.099529 | 0.099529 | 0.0 | 6.11 Comm | 0.060319 | 0.060319 | 0.060319 | 0.0 | 3.70 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.08 Other | | 0.1601 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 1621516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621516 -125.29473 -125.29473 -103.29503 27.539647 -20.368736 -317.056 -125.29473 0 1621600 -125.29831 -125.29831 2.4030302 8.8053846 0.34399157 -1.9402857 -125.29831 0 1621700 -125.29837 -125.29837 1.1370176 1.5414586 1.7444989 0.12509532 -125.29837 0 1621800 -125.29837 -125.29837 0.094780393 0.17973289 0.073083587 0.031524705 -125.29837 0 1621900 -125.29837 -125.29837 -0.017831482 -0.014452479 -0.005213975 -0.033827993 -125.29837 0 1622000 -125.29837 -125.29837 -0.011517367 -0.0063075473 -0.015850538 -0.012394017 -125.29837 0 1622100 -125.29837 -125.29837 -0.00090830559 0.0029123653 -0.0019716589 -0.0036656232 -125.29837 0 1622200 -125.29837 -125.29837 -1.5193201e-05 -7.0157431e-06 -1.57679e-05 -2.279596e-05 -125.29837 0 1622300 -125.29837 -125.29837 1.4134191e-09 5.3004156e-10 6.6826837e-09 -2.9724681e-09 -125.29837 0 1622400 -125.29837 -125.29837 -1.5797798e-09 -3.6288582e-09 -4.9246897e-10 -6.180124e-10 -125.29837 0 1622462 -125.29837 -125.29837 -8.2372979e-10 -3.722063e-09 -6.9288697e-09 8.1797433e-09 -125.29837 0 Loop time of 1.3835 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.294729557 -125.298367623 -125.298367623 Force two-norm initial, final = 0.805679 2.81596e-11 Force max component initial, final = 0.784061 2.02282e-11 Final line search alpha, max atom move = 1 2.02282e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 77.98 Neigh | 0.11923 | 0.11923 | 0.11923 | 0.0 | 8.62 Comm | 0.052549 | 0.052549 | 0.052549 | 0.0 | 3.80 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.07 Other | | 0.1316 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 419.534 Neighbor list builds = 130 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622462 -125.35389 -125.35389 -118.12974 30.850602 -22.618637 -362.62118 -125.35389 0 1622500 -125.35842 -125.35842 -17.970176 14.098634 -65.445652 -2.5635095 -125.35842 0 1622600 -125.35877 -125.35877 2.3319134 6.1553438 0.81244887 0.027947548 -125.35877 0 1622700 -125.35879 -125.35879 0.47706737 -0.82612526 1.5015466 0.75578078 -125.35879 0 1622800 -125.35879 -125.35879 0.0031392351 -0.080090129 0.14807888 -0.058571049 -125.35879 0 1622900 -125.35879 -125.35879 0.24581031 0.1411491 0.15591176 0.44037007 -125.35879 0 1623000 -125.35879 -125.35879 -0.020606393 -0.033307343 -0.017396103 -0.011115733 -125.35879 0 1623100 -125.35879 -125.35879 0.015495851 -0.008700635 -0.0064633436 0.061651532 -125.35879 0 1623200 -125.35879 -125.35879 -2.0134271e-05 0.0026285161 0.0023732288 -0.0050621477 -125.35879 0 1623300 -125.35879 -125.35879 0.00045949218 0.00026308417 0.00072369351 0.00039169887 -125.35879 0 1623400 -125.35879 -125.35879 1.568837e-06 1.1266394e-06 2.351173e-06 1.2286984e-06 -125.35879 0 1623494 -125.35879 -125.35879 9.8746575e-09 3.1250482e-08 1.0040744e-08 -1.1667254e-08 -125.35879 0 Loop time of 1.53841 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.353886311 -125.358790579 -125.358790579 Force two-norm initial, final = 0.92153 9.66936e-11 Force max component initial, final = 0.896419 7.72161e-11 Final line search alpha, max atom move = 1 7.72161e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 78.56 Neigh | 0.12075 | 0.12075 | 0.12075 | 0.0 | 7.85 Comm | 0.058364 | 0.058364 | 0.058364 | 0.0 | 3.79 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.07 Other | | 0.1494 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48690 ave 48690 max 48690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48690 Ave neighs/atom = 419.741 Neighbor list builds = 128 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 : 1623494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623494 -125.42129 -125.42129 -134.02164 29.304975 -26.384435 -404.98545 -125.42129 0 1623500 -125.4254 -125.4254 -19.602827 -23.426856 -22.774401 -12.607226 -125.4254 0 1623600 -125.42741 -125.42741 9.3899259 1.0914693 -1.5118484 28.590157 -125.42741 0 1623700 -125.42744 -125.42744 -1.0813762 -3.8723489 -0.77697156 1.4051919 -125.42744 0 1623800 -125.42745 -125.42745 0.011065091 0.12299806 -0.046907448 -0.042895343 -125.42745 0 1623900 -125.42745 -125.42745 0.000122902 0.00013841065 -0.0010288543 0.0012591497 -125.42745 0 1624000 -125.42745 -125.42745 5.4064558e-06 -1.7614058e-05 -2.0623223e-05 5.4456648e-05 -125.42745 0 1624100 -125.42745 -125.42745 -8.345318e-08 3.3629184e-07 4.3847876e-07 -1.0251301e-06 -125.42745 0 1624171 -125.42745 -125.42745 4.4287797e-10 1.6121499e-09 1.3007823e-09 -1.5842983e-09 -125.42745 0 Loop time of 1.09218 on 1 procs for 677 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 = -125.421292078 -125.427445405 -125.427445405 Force two-norm initial, final = 1.02798 8.54453e-12 Force max component initial, final = 1.00074 3.98155e-12 Final line search alpha, max atom move = 1 3.98155e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8063 | 0.8063 | 0.8063 | 0.0 | 73.82 Neigh | 0.14118 | 0.14118 | 0.14118 | 0.0 | 12.93 Comm | 0.042795 | 0.042795 | 0.042795 | 0.0 | 3.92 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.101 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 Neighbor list builds = 146 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 : 1624171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624171 -125.49466 -125.49466 -138.09994 28.976421 -24.512101 -418.76415 -125.49466 0 1624200 -125.50083 -125.50083 -16.271925 35.545218 -20.231587 -64.129407 -125.50083 0 1624300 -125.50151 -125.50151 3.2550227 -2.3352091 10.81547 1.2848074 -125.50151 0 1624400 -125.50155 -125.50155 0.89278216 -0.43948098 1.4885878 1.6292397 -125.50155 0 1624500 -125.50155 -125.50155 -0.15807994 -0.19864452 -0.093307731 -0.18228757 -125.50155 0 1624600 -125.50155 -125.50155 0.087793121 0.041245866 0.13309773 0.089035761 -125.50155 0 1624700 -125.50155 -125.50155 0.01660751 0.0011599534 0.026138477 0.0225241 -125.50155 0 1624800 -125.50155 -125.50155 0.0039194173 0.012722452 -0.010172425 0.0092082258 -125.50155 0 1624900 -125.50155 -125.50155 -1.4461212e-05 -6.7745098e-05 6.810328e-05 -4.3741816e-05 -125.50155 0 1624903 -125.50155 -125.50155 7.5378627e-06 -5.7415299e-05 -5.1162628e-05 0.00013119152 -125.50155 0 Loop time of 1.13503 on 1 procs for 732 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 = -125.494662837 -125.501546951 -125.501546951 Force two-norm initial, final = 1.06315 1.36712e-06 Force max component initial, final = 1.03432 3.24051e-07 Final line search alpha, max atom move = 1 3.24051e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84264 | 0.84264 | 0.84264 | 0.0 | 74.24 Neigh | 0.14245 | 0.14245 | 0.14245 | 0.0 | 12.55 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 3.90 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.07 Other | | 0.1048 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624903 -125.56917 -125.56917 -136.78785 23.612555 -22.333917 -411.64219 -125.56917 0 1625000 -125.57579 -125.57579 -5.9646763 -16.655331 -0.011551023 -1.2271468 -125.57579 0 1625100 -125.57591 -125.57591 0.03388754 -0.38398866 -0.86573167 1.351383 -125.57591 0 1625200 -125.57591 -125.57591 0.23756596 0.48965667 0.077383563 0.14565766 -125.57591 0 1625300 -125.57591 -125.57591 0.065285927 -0.68934508 0.026640689 0.85856217 -125.57591 0 1625400 -125.57591 -125.57591 0.026033222 0.021400909 0.027209475 0.029489282 -125.57591 0 1625442 -125.57591 -125.57591 -0.0050413094 0.0027451202 0.034327522 -0.052196571 -125.57591 0 Loop time of 0.871881 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.569171682 -125.575907521 -125.575907521 Force two-norm initial, final = 1.04421 0.000155341 Force max component initial, final = 1.01626 0.000128872 Final line search alpha, max atom move = 1 0.000128872 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61634 | 0.61634 | 0.61634 | 0.0 | 70.69 Neigh | 0.14327 | 0.14327 | 0.14327 | 0.0 | 16.43 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 4.02 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.07656 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48775 ave 48775 max 48775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48775 Ave neighs/atom = 420.474 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625442 -125.63685 -125.63685 -124.19845 12.029193 -19.575117 -365.04942 -125.63685 0 1625500 -125.64196 -125.64196 -10.581641 -23.955259 -2.659004 -5.1306611 -125.64196 0 1625600 -125.64216 -125.64216 2.2211953 3.9914264 1.1914076 1.4807519 -125.64216 0 1625700 -125.64216 -125.64216 -0.028197771 0.16486665 0.12502422 -0.37448419 -125.64216 0 1625800 -125.64216 -125.64216 -0.043373794 -0.021692333 -0.081985417 -0.026443632 -125.64216 0 1625900 -125.64216 -125.64216 -0.055358279 -0.043148232 -0.092823801 -0.030102805 -125.64216 0 1626000 -125.64216 -125.64216 -0.046536366 -0.085595695 -0.061411944 0.0073985402 -125.64216 0 1626100 -125.64216 -125.64216 -0.038305322 -0.022886438 -0.058448394 -0.033581133 -125.64216 0 1626200 -125.64216 -125.64216 -0.0036014995 -0.027526925 0.0034723695 0.013250057 -125.64216 0 1626300 -125.64216 -125.64216 0.00022740661 0.00073194174 -0.00032168166 0.00027195973 -125.64216 0 1626400 -125.64216 -125.64216 -2.0750057e-05 -3.0836261e-05 -9.1264003e-06 -2.2287511e-05 -125.64216 0 1626500 -125.64216 -125.64216 1.1251159e-08 -2.3575411e-07 -1.1431212e-06 1.4126287e-06 -125.64216 0 1626600 -125.64216 -125.64216 -6.2628541e-09 -4.6630514e-09 -8.4939621e-09 -5.631549e-09 -125.64216 0 1626604 -125.64216 -125.64216 -1.0926847e-09 8.9930114e-11 2.3412959e-10 -3.6021138e-09 -125.64216 0 Loop time of 1.6897 on 1 procs for 1162 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 = -125.636846306 -125.642162164 -125.642162164 Force two-norm initial, final = 0.924971 1.87382e-11 Force max component initial, final = 0.900841 8.88969e-12 Final line search alpha, max atom move = 1 8.88969e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 80.43 Neigh | 0.096847 | 0.096847 | 0.096847 | 0.0 | 5.73 Comm | 0.062678 | 0.062678 | 0.062678 | 0.0 | 3.71 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.08 Other | | 0.1695 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 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 : 1626604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626604 -125.68676 -125.68676 -89.881615 1.0011021 -8.7547655 -261.89118 -125.68676 0 1626700 -125.68943 -125.68943 8.8776796 6.812947 3.2245448 16.595547 -125.68943 0 1626800 -125.68945 -125.68945 -0.022211819 -1.170552 -1.8631752 2.9670917 -125.68945 0 1626900 -125.68945 -125.68945 -0.14853012 0.00085846077 -0.051374285 -0.39507453 -125.68945 0 1627000 -125.68945 -125.68945 0.021820221 0.012861518 0.0083237339 0.044275411 -125.68945 0 1627100 -125.68945 -125.68945 0.006342699 0.03974718 -0.037653927 0.016934844 -125.68945 0 1627200 -125.68945 -125.68945 0.044340002 0.0068021957 0.07169166 0.054526151 -125.68945 0 1627300 -125.68945 -125.68945 0.10414949 0.12850031 0.086739525 0.097208637 -125.68945 0 1627400 -125.68945 -125.68945 0.016000145 0.0087605755 0.020195113 0.019044747 -125.68945 0 1627500 -125.68945 -125.68945 0.0011698639 0.0046503143 0.00040812637 -0.0015488488 -125.68945 0 1627600 -125.68945 -125.68945 0.0051739597 0.0032952441 0.018032769 -0.0058061341 -125.68945 0 1627700 -125.68945 -125.68945 -2.0816208e-05 0.00028282444 -3.2350336e-05 -0.00031292273 -125.68945 0 1627800 -125.68945 -125.68945 -9.6551223e-07 -2.1982806e-07 -1.3109351e-06 -1.3657736e-06 -125.68945 0 1627817 -125.68945 -125.68945 1.0278045e-05 1.1314259e-05 1.2253534e-05 7.2663422e-06 -125.68945 0 Loop time of 1.71973 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.686758767 -125.68945227 -125.68945227 Force two-norm initial, final = 0.66282 4.5161e-08 Force max component initial, final = 0.646028 3.02198e-08 Final line search alpha, max atom move = 1 3.02198e-08 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 79.52 Neigh | 0.11741 | 0.11741 | 0.11741 | 0.0 | 6.83 Comm | 0.065705 | 0.065705 | 0.065705 | 0.0 | 3.82 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.07 Other | | 0.1675 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 421.241 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627817 -125.7074 -125.7074 -35.506629 -11.053692 7.6283205 -103.09451 -125.7074 0 1627900 -125.70779 -125.70779 -8.207474 -12.930655 -5.5053802 -6.1863869 -125.70779 0 1628000 -125.7078 -125.7078 0.50994133 0.23270982 0.72635937 0.57075481 -125.7078 0 1628100 -125.7078 -125.7078 0.15696183 0.16611198 0.50450846 -0.19973494 -125.7078 0 1628200 -125.7078 -125.7078 -0.093225331 0.088000873 -0.20582901 -0.16184786 -125.7078 0 1628300 -125.7078 -125.7078 0.036149171 0.028456807 0.06294925 0.017041455 -125.7078 0 1628400 -125.7078 -125.7078 -0.014277061 0.0038015914 -0.051756016 0.0051232428 -125.7078 0 1628500 -125.7078 -125.7078 -0.01812583 0.018368298 -0.0014924642 -0.071253323 -125.7078 0 1628600 -125.7078 -125.7078 0.00027022394 -0.00028142937 0.0022772488 -0.0011851476 -125.7078 0 1628700 -125.7078 -125.7078 -0.00011023336 -0.00014040125 -3.9356514e-05 -0.00015094232 -125.7078 0 1628800 -125.7078 -125.7078 -2.3123968e-09 -1.4742336e-07 -6.7168993e-08 2.0765517e-07 -125.7078 0 1628900 -125.7078 -125.7078 -1.3443622e-09 4.6919172e-09 -4.4416056e-09 -4.2833981e-09 -125.7078 0 1628920 -125.7078 -125.7078 1.5961774e-09 -1.9163676e-10 2.1115646e-09 2.8686043e-09 -125.7078 0 Loop time of 1.52474 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.707396488 -125.707803243 -125.707803243 Force two-norm initial, final = 0.26298 9.34003e-12 Force max component initial, final = 0.254245 7.07456e-12 Final line search alpha, max atom move = 1 7.07456e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 81.63 Neigh | 0.070977 | 0.070977 | 0.070977 | 0.0 | 4.65 Comm | 0.056281 | 0.056281 | 0.056281 | 0.0 | 3.69 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.07 Other | | 0.1515 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 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 : 1628920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628920 -125.69321 -125.69321 28.266346 -25.558118 25.276074 85.081082 -125.69321 0 1629000 -125.69347 -125.69347 -0.27429142 -0.53131789 -0.17139221 -0.12016415 -125.69347 0 1629100 -125.69348 -125.69348 -0.030109623 -0.080328749 0.07405388 -0.084054 -125.69348 0 1629200 -125.69348 -125.69348 -0.0087003357 0.0017933187 -0.012639907 -0.015254419 -125.69348 0 1629300 -125.69348 -125.69348 -0.039681103 -0.0084966359 -0.050382897 -0.060163776 -125.69348 0 1629400 -125.69348 -125.69348 -4.7851718e-05 -7.588513e-05 -1.9934502e-05 -4.7735521e-05 -125.69348 0 1629500 -125.69348 -125.69348 -2.313235e-07 -2.6829167e-08 1.9927923e-08 -6.8706925e-07 -125.69348 0 1629508 -125.69348 -125.69348 -2.5093656e-07 -1.1658902e-07 -1.7980559e-07 -4.5641507e-07 -125.69348 0 Loop time of 0.830768 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 = -125.693211686 -125.693478049 -125.693478049 Force two-norm initial, final = 0.23276 1.48152e-09 Force max component initial, final = 0.209801 1.12545e-09 Final line search alpha, max atom move = 1 1.12545e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67909 | 0.67909 | 0.67909 | 0.0 | 81.74 Neigh | 0.035555 | 0.035555 | 0.035555 | 0.0 | 4.28 Comm | 0.030763 | 0.030763 | 0.030763 | 0.0 | 3.70 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.08 Other | | 0.0846 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 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 : 1629508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629508 -125.64915 -125.64915 85.083257 -41.292916 40.661979 255.88071 -125.64915 0 1629600 -125.65141 -125.65141 -5.3554166 -5.0248773 -12.619105 1.5777324 -125.65141 0 1629700 -125.65144 -125.65144 0.062733682 0.18722844 0.082681562 -0.081708951 -125.65144 0 1629800 -125.65144 -125.65144 0.0033206376 0.022366276 0.015658271 -0.028062634 -125.65144 0 1629900 -125.65144 -125.65144 -0.013089478 -0.019040204 -0.017175914 -0.0030523159 -125.65144 0 1630000 -125.65144 -125.65144 -2.0070852e-05 -1.1783961e-05 -2.2588416e-06 -4.6169754e-05 -125.65144 0 1630100 -125.65144 -125.65144 -4.2717746e-09 -3.49652e-09 -6.8035546e-09 -2.5152491e-09 -125.65144 0 1630189 -125.65144 -125.65144 -6.7786803e-09 -1.0642828e-08 -8.1551529e-09 -1.5380605e-09 -125.65144 0 Loop time of 1.02807 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.649146481 -125.651440511 -125.651440511 Force two-norm initial, final = 0.663185 3.83956e-11 Force max component initial, final = 0.631023 2.62557e-11 Final line search alpha, max atom move = 1 2.62557e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79458 | 0.79458 | 0.79458 | 0.0 | 77.29 Neigh | 0.094324 | 0.094324 | 0.094324 | 0.0 | 9.17 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 3.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.09903 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 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 : 1630189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630189 -125.58725 -125.58725 130.03406 -43.833912 51.29372 382.64236 -125.58725 0 1630200 -125.59103 -125.59103 -16.735609 -40.843443 -118.64838 109.285 -125.59103 0 1630300 -125.59197 -125.59197 -0.67105652 -1.2908127 -1.1189693 0.39661243 -125.59197 0 1630400 -125.59201 -125.59201 -0.016568492 0.14071142 0.57546765 -0.76588455 -125.59201 0 1630500 -125.59201 -125.59201 0.33819899 0.3942493 0.72020299 -0.099855303 -125.59201 0 1630600 -125.59201 -125.59201 0.042641575 0.18710655 -0.12494932 0.065767493 -125.59201 0 1630700 -125.59201 -125.59201 -0.031712669 -0.027230976 -0.037279354 -0.030627676 -125.59201 0 1630800 -125.59201 -125.59201 -0.044623228 -0.079965033 -0.0097806774 -0.044123975 -125.59201 0 1630900 -125.59201 -125.59201 -0.0097889827 0.082034108 0.094321742 -0.2057228 -125.59201 0 1631000 -125.59201 -125.59201 -0.00043375697 -0.0011217875 0.00030837592 -0.00048785934 -125.59201 0 1631100 -125.59201 -125.59201 -1.894303e-06 -3.2669723e-06 -4.3386929e-05 4.0970992e-05 -125.59201 0 1631153 -125.59201 -125.59201 1.4749397e-06 3.5501778e-06 4.6030799e-06 -3.7284387e-06 -125.59201 0 Loop time of 1.47016 on 1 procs for 964 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 = -125.587252433 -125.592008271 -125.592008271 Force two-norm initial, final = 0.981626 1.73795e-08 Force max component initial, final = 0.943839 1.1357e-08 Final line search alpha, max atom move = 1 1.1357e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 76.62 Neigh | 0.14489 | 0.14489 | 0.14489 | 0.0 | 9.86 Comm | 0.056403 | 0.056403 | 0.056403 | 0.0 | 3.84 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.07 Other | | 0.1411 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631153 -125.5196 -125.5196 146.29039 -48.847092 52.471576 435.24668 -125.5196 0 1631200 -125.52541 -125.52541 1.1847045 12.185805 5.8481134 -14.479805 -125.52541 0 1631300 -125.52561 -125.52561 0.42521548 0.47411427 0.42656192 0.37497026 -125.52561 0 1631400 -125.52563 -125.52563 0.11653615 0.060049228 0.16010071 0.1294585 -125.52563 0 1631500 -125.52563 -125.52563 0.1003672 0.11718414 0.16308143 0.020836029 -125.52563 0 1631600 -125.52563 -125.52563 0.0060174097 -0.0066527442 0.0086620111 0.016042962 -125.52563 0 1631700 -125.52563 -125.52563 0.011156137 0.015108425 -0.025447986 0.043807973 -125.52563 0 1631800 -125.52563 -125.52563 0.0055475578 0.001373807 0.0066023954 0.008666471 -125.52563 0 1631900 -125.52563 -125.52563 0.00028189387 0.00085076268 0.00067851497 -0.00068359603 -125.52563 0 1631956 -125.52563 -125.52563 3.3499389e-05 3.0368779e-05 3.3999146e-05 3.6130241e-05 -125.52563 0 Loop time of 1.22615 on 1 procs for 803 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 = -125.519598108 -125.525627033 -125.525627033 Force two-norm initial, final = 1.11476 1.5539e-07 Force max component initial, final = 1.07396 8.91446e-08 Final line search alpha, max atom move = 1 8.91446e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93289 | 0.93289 | 0.93289 | 0.0 | 76.08 Neigh | 0.12982 | 0.12982 | 0.12982 | 0.0 | 10.59 Comm | 0.047006 | 0.047006 | 0.047006 | 0.0 | 3.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.1155 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 130 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 : 1631956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631956 -125.56704 -125.56704 -85.782812 -17.50092 10.625004 -250.47252 -125.56704 0 1632000 -125.56928 -125.56928 -1.6218704 -2.7542564 -0.86389529 -1.2474595 -125.56928 0 1632100 -125.5694 -125.5694 0.49414375 2.4525052 -1.1651104 0.19503652 -125.5694 0 1632200 -125.5694 -125.5694 0.28474277 0.58779364 0.49979052 -0.23335586 -125.5694 0 1632300 -125.5694 -125.5694 0.061055896 0.2429262 -0.37451432 0.31475581 -125.5694 0 1632400 -125.5694 -125.5694 -0.058811385 0.033819602 -0.07966185 -0.13059191 -125.5694 0 1632500 -125.5694 -125.5694 -0.044014556 0.037245014 -0.088532017 -0.080756665 -125.5694 0 1632600 -125.5694 -125.5694 0.0032647413 0.00534703 0.0056471559 -0.001199962 -125.5694 0 1632672 -125.5694 -125.5694 0.00012496984 0.00013120045 0.000115275 0.00012843406 -125.5694 0 Loop time of 1.05829 on 1 procs for 716 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 = -125.567041298 -125.569404934 -125.569404934 Force two-norm initial, final = 0.635411 3.43326e-06 Force max component initial, final = 0.618275 5.73706e-07 Final line search alpha, max atom move = 1 5.73706e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8136 | 0.8136 | 0.8136 | 0.0 | 76.88 Neigh | 0.10102 | 0.10102 | 0.10102 | 0.0 | 9.55 Comm | 0.041445 | 0.041445 | 0.041445 | 0.0 | 3.92 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.1013 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632672 -125.50047 -125.50047 139.298 -55.990133 58.896096 414.98804 -125.50047 0 1632700 -125.50549 -125.50549 48.405642 57.578985 39.127591 48.510349 -125.50549 0 1632800 -125.50595 -125.50595 5.5126613 2.9225242 8.82875 4.7867098 -125.50595 0 1632900 -125.50596 -125.50596 0.22691937 0.24557844 0.24431631 0.19086335 -125.50596 0 1633000 -125.50597 -125.50597 -0.041969069 -0.19492886 -0.04824534 0.11726699 -125.50597 0 1633100 -125.50597 -125.50597 0.017650091 0.036757223 -0.023239173 0.039432223 -125.50597 0 1633200 -125.50597 -125.50597 -0.0051206646 -0.012689589 0.018696719 -0.021369124 -125.50597 0 1633300 -125.50597 -125.50597 -0.01202096 0.010304105 -0.01648363 -0.029883355 -125.50597 0 1633400 -125.50597 -125.50597 -1.544632e-05 -0.00013110403 0.00056662783 -0.00048186275 -125.50597 0 1633500 -125.50597 -125.50597 -5.7323881e-06 6.0568279e-05 -7.7745648e-05 -1.9796237e-08 -125.50597 0 1633600 -125.50597 -125.50597 2.9242326e-08 9.1708553e-08 8.7354669e-08 -9.1336244e-08 -125.50597 0 1633674 -125.50597 -125.50597 -6.9400639e-09 -4.9475319e-08 -3.2056047e-08 6.0711175e-08 -125.50597 0 Loop time of 1.4164 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 = -125.500468689 -125.505965591 -125.505965591 Force two-norm initial, final = 1.06854 2.09238e-10 Force max component initial, final = 1.0241 1.49814e-10 Final line search alpha, max atom move = 1 1.49814e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 79.64 Neigh | 0.093734 | 0.093734 | 0.093734 | 0.0 | 6.62 Comm | 0.054029 | 0.054029 | 0.054029 | 0.0 | 3.81 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.07 Other | | 0.1393 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 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 : 1633674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633674 -125.44189 -125.44189 134.31238 -48.511813 52.41322 399.03574 -125.44189 0 1633700 -125.44624 -125.44624 23.327019 11.387865 12.151482 46.44171 -125.44624 0 1633800 -125.4468 -125.4468 -0.86374222 -2.5131561 -0.65795271 0.57988211 -125.4468 0 1633900 -125.44681 -125.44681 0.32268426 0.15505165 0.46400462 0.34899652 -125.44681 0 1634000 -125.44681 -125.44681 0.058458052 0.39905301 0.22217417 -0.44585302 -125.44681 0 1634100 -125.44681 -125.44681 -0.07913393 0.42650333 -0.96950518 0.30560005 -125.44681 0 1634200 -125.44681 -125.44681 0.084946377 0.067982825 0.21667389 -0.029817583 -125.44681 0 1634300 -125.44681 -125.44681 0.0013563414 -0.010612803 0.012478379 0.0022034486 -125.44681 0 1634400 -125.44681 -125.44681 0.026576857 -0.010706206 0.011896097 0.078540679 -125.44681 0 1634500 -125.44681 -125.44681 0.0005990838 -0.0010138916 0.0007062083 0.0021049347 -125.44681 0 1634600 -125.44681 -125.44681 1.8851632e-06 1.3320548e-06 1.7052651e-06 2.6181698e-06 -125.44681 0 1634700 -125.44681 -125.44681 6.5373504e-08 6.053236e-08 6.6685948e-08 6.8902202e-08 -125.44681 0 1634800 -125.44681 -125.44681 -2.5748506e-09 -3.1093838e-09 -9.4299511e-10 -3.6721728e-09 -125.44681 0 1634814 -125.44681 -125.44681 6.5524975e-10 2.7603287e-09 1.8343789e-10 -9.7801739e-10 -125.44681 0 Loop time of 1.63397 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.44188871 -125.446807847 -125.446807847 Force two-norm initial, final = 1.02368 9.66413e-12 Force max component initial, final = 0.985103 6.81761e-12 Final line search alpha, max atom move = 1 6.81761e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 81.17 Neigh | 0.077378 | 0.077378 | 0.077378 | 0.0 | 4.74 Comm | 0.061692 | 0.061692 | 0.061692 | 0.0 | 3.78 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.08 Other | | 0.1671 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 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 : 1634814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634814 -125.39134 -125.39134 114.64637 -45.705425 43.546356 346.09818 -125.39134 0 1634900 -125.39506 -125.39506 -1.8952363 -4.9465926 1.6992666 -2.4383829 -125.39506 0 1635000 -125.39511 -125.39511 -1.259008 -0.8251323 -1.6035391 -1.3483524 -125.39511 0 1635100 -125.39511 -125.39511 0.086502287 0.25663115 1.2056882 -1.2028125 -125.39511 0 1635200 -125.39511 -125.39511 0.0040059004 0.011467983 -0.0027032734 0.0032529919 -125.39511 0 1635300 -125.39511 -125.39511 -1.418688e-05 -6.1601693e-05 -0.00022436779 0.00024340884 -125.39511 0 1635400 -125.39511 -125.39511 -7.7390589e-07 -1.0999437e-05 -3.269228e-07 9.0046423e-06 -125.39511 0 1635500 -125.39511 -125.39511 -5.5748451e-09 -6.6929331e-08 5.7933816e-08 -7.7290202e-09 -125.39511 0 1635510 -125.39511 -125.39511 2.1931481e-08 4.1570134e-08 3.8894604e-08 -1.4670296e-08 -125.39511 0 Loop time of 1.07012 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.3913364 -125.395109671 -125.395109671 Force two-norm initial, final = 0.888846 1.49511e-10 Force max component initial, final = 0.854734 1.02704e-10 Final line search alpha, max atom move = 1 1.02704e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81694 | 0.81694 | 0.81694 | 0.0 | 76.34 Neigh | 0.10525 | 0.10525 | 0.10525 | 0.0 | 9.84 Comm | 0.042686 | 0.042686 | 0.042686 | 0.0 | 3.99 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.07 Other | | 0.1043 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 Neighbor list builds = 111 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 : 1635510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635510 -125.34996 -125.34996 95.885693 -34.725457 35.541945 286.84059 -125.34996 0 1635600 -125.35253 -125.35253 -0.0055321445 1.2985719 -0.11880686 -1.1963615 -125.35253 0 1635700 -125.35256 -125.35256 -0.12514532 1.05536 -0.3726004 -1.0581956 -125.35256 0 1635800 -125.35256 -125.35256 -0.1525872 -0.023966921 -0.23505267 -0.19874202 -125.35256 0 1635900 -125.35256 -125.35256 -3.4499525e-05 0.041367497 0.006526698 -0.047997694 -125.35256 0 1635989 -125.35256 -125.35256 0.0011540013 0.0027519623 0.0045948881 -0.0038848464 -125.35256 0 Loop time of 0.760702 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.349962669 -125.352561543 -125.352561543 Force two-norm initial, final = 0.735455 2.48257e-05 Force max component initial, final = 0.708623 1.13543e-05 Final line search alpha, max atom move = 1 1.13543e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55892 | 0.55892 | 0.55892 | 0.0 | 73.47 Neigh | 0.099049 | 0.099049 | 0.099049 | 0.0 | 13.02 Comm | 0.031017 | 0.031017 | 0.031017 | 0.0 | 4.08 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.07111 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 1635989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635989 -125.31826 -125.31826 72.518667 -28.883858 26.333514 220.10635 -125.31826 0 1636000 -125.31949 -125.31949 -2.7138893 -13.659283 -48.52185 54.039465 -125.31949 0 1636100 -125.3198 -125.3198 8.6748799 6.043978 4.5211071 15.459555 -125.3198 0 1636200 -125.31981 -125.31981 -0.26785393 -0.73135992 0.18169695 -0.25389882 -125.31981 0 1636300 -125.31981 -125.31981 -0.25148061 -0.10634969 -0.63715696 -0.01093519 -125.31981 0 1636400 -125.31981 -125.31981 0.0050704915 0.023103068 0.0055963032 -0.013487897 -125.31981 0 1636500 -125.31981 -125.31981 -0.013286653 0.0025405223 -0.0087379031 -0.033662577 -125.31981 0 1636600 -125.31981 -125.31981 -0.0062144066 -0.0017345194 -0.0081907328 -0.0087179676 -125.31981 0 1636700 -125.31981 -125.31981 -5.6785363e-05 -7.6643284e-05 -7.7950657e-05 -1.5762146e-05 -125.31981 0 1636800 -125.31981 -125.31981 -1.8523336e-08 -1.707076e-08 -1.8798484e-08 -1.9700765e-08 -125.31981 0 1636882 -125.31981 -125.31981 1.0898728e-09 -1.9375702e-10 6.7632661e-10 2.7870489e-09 -125.31981 0 Loop time of 1.25419 on 1 procs for 893 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 = -125.318263084 -125.319810496 -125.319810496 Force two-norm initial, final = 0.564759 9.83107e-12 Force max component initial, final = 0.543914 6.88712e-12 Final line search alpha, max atom move = 1 6.88712e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 81.32 Neigh | 0.058882 | 0.058882 | 0.058882 | 0.0 | 4.69 Comm | 0.047229 | 0.047229 | 0.047229 | 0.0 | 3.77 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.07 Other | | 0.1271 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48622 ave 48622 max 48622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48622 Ave neighs/atom = 419.155 Neighbor list builds = 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 : 1636882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636882 -125.2964 -125.2964 49.876153 -21.729795 18.399272 152.95898 -125.2964 0 1636900 -125.29703 -125.29703 2.9274798 28.811595 -0.29298271 -19.736173 -125.29703 0 1637000 -125.29714 -125.29714 -0.078867796 -0.006955876 -0.10968666 -0.11996085 -125.29714 0 1637100 -125.29715 -125.29715 0.01474781 -0.027508835 0.05494834 0.016803927 -125.29715 0 1637200 -125.29715 -125.29715 -0.012641032 -0.005433056 -0.010237193 -0.022252847 -125.29715 0 1637300 -125.29715 -125.29715 -0.00018384913 -1.2240641e-05 -0.00031239302 -0.00022691374 -125.29715 0 1637400 -125.29715 -125.29715 1.0306223e-06 7.1839337e-07 2.3665945e-06 6.8791268e-09 -125.29715 0 1637500 -125.29715 -125.29715 -6.5534016e-09 -6.2583477e-09 -1.4550416e-08 1.1485586e-09 -125.29715 0 1637516 -125.29715 -125.29715 -5.0490662e-09 2.8982957e-10 -1.1611074e-08 -3.8259542e-09 -125.29715 0 Loop time of 0.942275 on 1 procs for 634 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 = -125.296397968 -125.297145898 -125.297145898 Force two-norm initial, final = 0.392902 3.05346e-11 Force max component initial, final = 0.378066 2.87029e-11 Final line search alpha, max atom move = 1 2.87029e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7463 | 0.7463 | 0.7463 | 0.0 | 79.20 Neigh | 0.064757 | 0.064757 | 0.064757 | 0.0 | 6.87 Comm | 0.035799 | 0.035799 | 0.035799 | 0.0 | 3.80 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.09457 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 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 : 1637516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637516 -125.28441 -125.28441 30.64568 -8.0324314 11.30268 88.666792 -125.28441 0 1637600 -125.28465 -125.28465 3.0453043 2.0507481 5.3800033 1.7051615 -125.28465 0 1637700 -125.28465 -125.28465 0.13777192 0.24636506 -0.17131944 0.33827013 -125.28465 0 1637800 -125.28465 -125.28465 0.070969736 -0.20649248 0.38010996 0.039291729 -125.28465 0 1637900 -125.28465 -125.28465 -0.035826063 0.015396451 -0.0021511051 -0.12072354 -125.28465 0 1638000 -125.28465 -125.28465 0.025850009 0.036266898 0.038268306 0.0030148239 -125.28465 0 1638100 -125.28465 -125.28465 -0.0035543554 -0.0037966193 -0.0059224914 -0.0009439556 -125.28465 0 1638200 -125.28465 -125.28465 0.00025785434 0.00021729418 0.00029875399 0.00025751487 -125.28465 0 1638299 -125.28465 -125.28465 3.3261131e-10 7.9116872e-10 8.325552e-10 -6.2589001e-10 -125.28465 0 Loop time of 1.06232 on 1 procs for 783 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 = -125.28441002 -125.284648307 -125.284648307 Force two-norm initial, final = 0.226259 1.29303e-11 Force max component initial, final = 0.21919 3.17167e-12 Final line search alpha, max atom move = 1 3.17167e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87887 | 0.87887 | 0.87887 | 0.0 | 82.73 Neigh | 0.035417 | 0.035417 | 0.035417 | 0.0 | 3.33 Comm | 0.03936 | 0.03936 | 0.03936 | 0.0 | 3.71 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.07 Other | | 0.1077 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 1638299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638299 -125.28226 -125.28226 3.6221093 -3.8423674 0.47423124 14.234464 -125.28226 0 1638300 -125.28226 -125.28226 -2.8003719 -3.4092119 -2.4638783 -2.5280256 -125.28226 0 1638400 -125.28226 -125.28226 0.21274737 0.028124214 0.14849089 0.46162701 -125.28226 0 1638500 -125.28226 -125.28226 0.076648225 0.022899118 0.13616879 0.070876769 -125.28226 0 1638600 -125.28226 -125.28226 0.006094458 0.018162847 -0.001498349 0.0016188757 -125.28226 0 1638700 -125.28226 -125.28226 6.422637e-05 -0.00054687782 -0.002568518 0.0033080749 -125.28226 0 1638800 -125.28226 -125.28226 9.1905833e-07 7.2178894e-06 1.2908025e-05 -1.7368739e-05 -125.28226 0 1638900 -125.28226 -125.28226 1.1471383e-07 2.7534345e-07 2.1719836e-07 -1.4840033e-07 -125.28226 0 1639000 -125.28226 -125.28226 1.3621446e-10 2.2297261e-08 1.9443858e-08 -4.1332476e-08 -125.28226 0 1639025 -125.28226 -125.28226 1.8707412e-09 4.101028e-09 1.2348284e-09 2.763671e-10 -125.28226 0 Loop time of 0.967243 on 1 procs for 726 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 = -125.282255955 -125.282263954 -125.282263954 Force two-norm initial, final = 0.0374285 1.20467e-11 Force max component initial, final = 0.0351919 1.01391e-11 Final line search alpha, max atom move = 1 1.01391e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82496 | 0.82496 | 0.82496 | 0.0 | 85.29 Neigh | 0.0042081 | 0.0042081 | 0.0042081 | 0.0 | 0.44 Comm | 0.035269 | 0.035269 | 0.035269 | 0.0 | 3.65 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.1019 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 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 : 1639025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639025 -125.28991 -125.28991 -17.082614 6.1405487 -6.1186247 -51.269767 -125.28991 0 1639100 -125.29 -125.29 0.56437019 1.0584715 0.48985005 0.144789 -125.29 0 1639200 -125.29 -125.29 0.45173466 -0.13202135 0.34527131 1.141954 -125.29 0 1639300 -125.29 -125.29 -0.021657008 0.21526594 -0.31737251 0.03713555 -125.29 0 1639400 -125.29 -125.29 0.0060866122 -0.04036412 0.019007148 0.039616809 -125.29 0 1639500 -125.29 -125.29 -0.00028321496 -0.00033235973 -0.00024608143 -0.00027120373 -125.29 0 1639524 -125.29 -125.29 -0.00060885897 -0.000703824 -0.00058781346 -0.00053493944 -125.29 0 Loop time of 0.6986 on 1 procs for 499 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 = -125.289913705 -125.289998558 -125.289998558 Force two-norm initial, final = 0.131173 2.91204e-06 Force max component initial, final = 0.126756 1.73998e-06 Final line search alpha, max atom move = 1 1.73998e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56861 | 0.56861 | 0.56861 | 0.0 | 81.39 Neigh | 0.033262 | 0.033262 | 0.033262 | 0.0 | 4.76 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 3.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.07 Other | | 0.06997 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 1639524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639524 -125.30741 -125.30741 -37.581953 17.542043 -13.577621 -116.71028 -125.30741 0 1639600 -125.30785 -125.30785 -1.1208971 0.57166191 -2.5311988 -1.4031545 -125.30785 0 1639700 -125.30786 -125.30786 0.12768471 0.098463082 0.13947819 0.14511284 -125.30786 0 1639800 -125.30786 -125.30786 0.0030263855 0.022073616 -0.014727536 0.0017330764 -125.30786 0 1639900 -125.30786 -125.30786 0.0030172721 0.033674128 -0.026586701 0.0019643889 -125.30786 0 1640000 -125.30786 -125.30786 2.4323591e-05 -5.5552651e-05 1.5822982e-06 0.00012694113 -125.30786 0 1640100 -125.30786 -125.30786 1.4321271e-07 1.4215761e-07 1.36802e-07 1.5067852e-07 -125.30786 0 1640195 -125.30786 -125.30786 6.4214999e-09 9.3540127e-10 5.8808769e-09 1.2448222e-08 -125.30786 0 Loop time of 0.961748 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.307414037 -125.307861906 -125.307861906 Force two-norm initial, final = 0.299685 4.36477e-11 Force max component initial, final = 0.288531 3.07747e-11 Final line search alpha, max atom move = 1 3.07747e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76185 | 0.76185 | 0.76185 | 0.0 | 79.21 Neigh | 0.066936 | 0.066936 | 0.066936 | 0.0 | 6.96 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 3.84 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.09522 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48673 ave 48673 max 48673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48673 Ave neighs/atom = 419.595 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 : 1640195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640195 -125.33475 -125.33475 -57.313131 22.488253 -20.317188 -174.11046 -125.33475 0 1640200 -125.33545 -125.33545 6.6126994 47.900171 42.806146 -70.868218 -125.33545 0 1640300 -125.33581 -125.33581 -0.55009512 -0.59129814 0.70731004 -1.7662973 -125.33581 0 1640400 -125.33581 -125.33581 -0.081525816 -0.23508547 -0.098091915 0.088599936 -125.33581 0 1640500 -125.33581 -125.33581 -0.073549171 -0.19789112 -0.19679556 0.17403917 -125.33581 0 1640598 -125.33581 -125.33581 0.00044647774 -0.0072354281 0.0020039179 0.0065709434 -125.33581 0 Loop time of 0.629565 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.334745647 -125.335812869 -125.335812869 Force two-norm initial, final = 0.446442 3.23798e-05 Force max component initial, final = 0.430382 1.78814e-05 Final line search alpha, max atom move = 1 1.78814e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46662 | 0.46662 | 0.46662 | 0.0 | 74.12 Neigh | 0.078099 | 0.078099 | 0.078099 | 0.0 | 12.41 Comm | 0.025398 | 0.025398 | 0.025398 | 0.0 | 4.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.05894 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 1640598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640598 -125.37179 -125.37179 -76.791997 28.411242 -27.555507 -231.23173 -125.37179 0 1640600 -125.3719 -125.3719 -25.258137 -35.270828 -33.464269 -7.0393157 -125.3719 0 1640700 -125.3737 -125.3737 -0.39671877 1.0314732 4.8374905 -7.05912 -125.3737 0 1640800 -125.37372 -125.37372 1.4173973 3.0387017 -0.41375073 1.627241 -125.37372 0 1640900 -125.37372 -125.37372 -0.021510899 -0.085597317 -0.077446543 0.098511163 -125.37372 0 1641000 -125.37372 -125.37372 -0.19954327 -0.30753037 -0.23510671 -0.055992719 -125.37372 0 1641100 -125.37372 -125.37372 -0.00097432283 0.020846579 -0.021346201 -0.0024233466 -125.37372 0 1641200 -125.37372 -125.37372 -0.0013218309 0.0072021176 -0.008019943 -0.0031476674 -125.37372 0 1641300 -125.37372 -125.37372 0.008809054 0.0071642213 0.0074085644 0.011854376 -125.37372 0 1641400 -125.37372 -125.37372 0.00021285867 0.00030394899 0.00019746463 0.0001371624 -125.37372 0 1641500 -125.37372 -125.37372 1.9559164e-06 6.5204126e-06 -4.0445128e-06 3.3918493e-06 -125.37372 0 1641600 -125.37372 -125.37372 -5.7266755e-10 -9.1261298e-10 2.5808638e-10 -1.063476e-09 -125.37372 0 1641608 -125.37372 -125.37372 -4.8130966e-09 -1.4401209e-08 6.6293794e-09 -6.6674603e-09 -125.37372 0 Loop time of 1.468 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.371794606 -125.373723964 -125.373723964 Force two-norm initial, final = 0.59268 4.28181e-11 Force max component initial, final = 0.571472 3.55812e-11 Final line search alpha, max atom move = 1 3.55812e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 78.64 Neigh | 0.11208 | 0.11208 | 0.11208 | 0.0 | 7.63 Comm | 0.056907 | 0.056907 | 0.056907 | 0.0 | 3.88 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.07 Other | | 0.1433 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 Neighbor list builds = 114 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 : 1641608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641608 -125.41827 -125.41827 -93.006475 35.44574 -33.313561 -281.1516 -125.41827 0 1641700 -125.42117 -125.42117 -0.92136291 -1.1408701 -0.12335521 -1.4998634 -125.42117 0 1641800 -125.4212 -125.4212 0.22735267 0.34764978 0.063651477 0.27075675 -125.4212 0 1641900 -125.4212 -125.4212 0.19160366 0.13033096 0.17474421 0.26973581 -125.4212 0 1642000 -125.4212 -125.4212 0.0020200261 0.00917053 0.0067071428 -0.0098175943 -125.4212 0 1642100 -125.4212 -125.4212 -0.0039022902 -0.0042783422 -0.003992465 -0.0034360633 -125.4212 0 1642200 -125.4212 -125.4212 -1.4155071e-06 -1.4393493e-06 -2.4020067e-06 -4.0516519e-07 -125.4212 0 1642300 -125.4212 -125.4212 -7.8710961e-08 -9.2704488e-08 -8.7121293e-08 -5.6307101e-08 -125.4212 0 1642400 -125.4212 -125.4212 9.3044928e-09 8.3357382e-09 1.4562035e-08 5.0157055e-09 -125.4212 0 1642500 -125.4212 -125.4212 5.9553087e-09 6.4587729e-09 4.4224269e-09 6.9847262e-09 -125.4212 0 1642509 -125.4212 -125.4212 3.0783071e-10 8.9730847e-10 -1.0928834e-09 1.119067e-09 -125.4212 0 Loop time of 1.30894 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.41826946 -125.421199225 -125.421199225 Force two-norm initial, final = 0.721024 5.67777e-12 Force max component initial, final = 0.69467 2.76505e-12 Final line search alpha, max atom move = 1 2.76505e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 77.65 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 8.85 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 3.85 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.07 Other | | 0.1251 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 124 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 : 1642509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642509 -125.47314 -125.47314 -107.15264 42.518078 -39.49611 -324.47988 -125.47314 0 1642600 -125.47698 -125.47698 -14.748332 5.7126758 -22.892644 -27.065027 -125.47698 0 1642700 -125.4771 -125.4771 -0.2804469 1.6019607 -1.2746924 -1.1686091 -125.4771 0 1642800 -125.4771 -125.4771 0.79784021 -0.34988432 1.698778 1.0446269 -125.4771 0 1642900 -125.4771 -125.4771 -0.23011716 -0.60272766 -1.1294914 1.0418676 -125.4771 0 1643000 -125.47711 -125.47711 -0.091830328 -0.1046963 -0.23426692 0.063472238 -125.47711 0 1643100 -125.47711 -125.47711 0.013225033 3.5011298e-05 -0.024046794 0.063686883 -125.47711 0 1643200 -125.47711 -125.47711 -0.080050675 -0.082856978 -0.10618659 -0.051108455 -125.47711 0 1643300 -125.47711 -125.47711 9.4409339e-05 -0.002813477 0.0011205915 0.0019761136 -125.47711 0 1643400 -125.47711 -125.47711 0.00011129649 0.0001179887 -0.00011084851 0.00032674927 -125.47711 0 1643500 -125.47711 -125.47711 1.4622726e-05 1.6210721e-05 1.2762276e-05 1.4895182e-05 -125.47711 0 1643600 -125.47711 -125.47711 1.8826031e-08 3.0177541e-08 2.4040215e-08 2.2603361e-09 -125.47711 0 1643692 -125.47711 -125.47711 8.8873015e-09 1.0469094e-08 3.2872133e-09 1.2905597e-08 -125.47711 0 Loop time of 1.74929 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.473140574 -125.47710515 -125.47710515 Force two-norm initial, final = 0.832831 4.21907e-11 Force max component initial, final = 0.801481 3.18786e-11 Final line search alpha, max atom move = 1 3.18786e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3393 | 1.3393 | 1.3393 | 0.0 | 76.56 Neigh | 0.17509 | 0.17509 | 0.17509 | 0.0 | 10.01 Comm | 0.068384 | 0.068384 | 0.068384 | 0.0 | 3.91 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.07 Other | | 0.1651 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 186 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643692 -125.53429 -125.53429 -119.70574 44.555352 -47.319744 -356.35284 -125.53429 0 1643700 -125.53749 -125.53749 12.37451 13.369046 13.414973 10.339511 -125.53749 0 1643800 -125.53906 -125.53906 0.9052316 0.4895821 -1.0656571 3.2917698 -125.53906 0 1643900 -125.53909 -125.53909 -1.5425436 -3.6704226 -2.3797872 1.422579 -125.53909 0 1644000 -125.53909 -125.53909 0.84373821 0.45673368 0.39628367 1.6781973 -125.53909 0 1644100 -125.53909 -125.53909 0.027063528 0.24673878 -0.034636526 -0.13091167 -125.53909 0 1644200 -125.53909 -125.53909 0.21864128 0.18452627 0.18245906 0.28893851 -125.53909 0 1644300 -125.53909 -125.53909 0.057601315 0.03146976 0.050065448 0.091268738 -125.53909 0 1644400 -125.53909 -125.53909 0.0035684062 0.012556951 0.0022877341 -0.0041394662 -125.53909 0 1644500 -125.53909 -125.53909 -0.0016162525 -0.0050319335 0.00073986783 -0.00055669188 -125.53909 0 1644600 -125.53909 -125.53909 -0.00079990043 0.0025947958 -0.0042073104 -0.00078718667 -125.53909 0 1644700 -125.53909 -125.53909 -0.00068110474 -0.0010013932 -0.00018717484 -0.00085474622 -125.53909 0 1644800 -125.53909 -125.53909 -2.1399244e-05 -1.7126441e-05 -1.9210738e-05 -2.7860553e-05 -125.53909 0 1644870 -125.53909 -125.53909 -6.2709006e-09 2.7564772e-08 -3.3638322e-08 -1.2739152e-08 -125.53909 0 Loop time of 1.76342 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.534288144 -125.539090366 -125.539090366 Force two-norm initial, final = 0.914771 1.17785e-10 Force max component initial, final = 0.879902 8.30327e-11 Final line search alpha, max atom move = 1 8.30327e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 77.25 Neigh | 0.15988 | 0.15988 | 0.15988 | 0.0 | 9.07 Comm | 0.068602 | 0.068602 | 0.068602 | 0.0 | 3.89 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.07 Other | | 0.1711 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644870 -125.59778 -125.59778 -119.69536 47.844304 -51.550883 -355.37949 -125.59778 0 1644900 -125.60227 -125.60227 0.87002979 4.7317613 0.075087574 -2.1967596 -125.60227 0 1645000 -125.60269 -125.60269 -0.60049616 -0.95271766 -0.53201017 -0.31676063 -125.60269 0 1645100 -125.60271 -125.60271 0.017489917 0.037833049 0.03670146 -0.022064758 -125.60271 0 1645200 -125.60271 -125.60271 0.014344573 0.0080884717 0.018053256 0.016891992 -125.60271 0 1645300 -125.60271 -125.60271 0.0067803558 0.020816822 0.013834516 -0.01431027 -125.60271 0 1645400 -125.60271 -125.60271 0.00022875557 -0.00012662841 0.00092889737 -0.00011600225 -125.60271 0 1645500 -125.60271 -125.60271 5.0191483e-07 -7.2872014e-06 2.7925675e-06 6.0003784e-06 -125.60271 0 1645600 -125.60271 -125.60271 2.3470438e-08 -3.7771336e-07 4.1035534e-07 3.7769333e-08 -125.60271 0 1645700 -125.60271 -125.60271 2.2061816e-10 8.9127695e-10 3.261967e-10 -5.5561916e-10 -125.60271 0 1645722 -125.60271 -125.60271 9.754175e-10 -1.7540068e-09 3.6307809e-09 1.0494784e-09 -125.60271 0 Loop time of 1.26741 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 = -125.597780096 -125.602709135 -125.602709135 Force two-norm initial, final = 0.915286 1.15873e-11 Force max component initial, final = 0.877163 8.95903e-12 Final line search alpha, max atom move = 1 8.95903e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98675 | 0.98675 | 0.98675 | 0.0 | 77.86 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 8.47 Comm | 0.04876 | 0.04876 | 0.04876 | 0.0 | 3.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.07 Other | | 0.1234 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48783 ave 48783 max 48783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48783 Ave neighs/atom = 420.543 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 : 1645722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645722 -125.65648 -125.65648 -108.36613 48.189985 -52.607702 -320.68068 -125.65648 0 1645800 -125.6605 -125.6605 -23.192397 -38.571791 -20.173837 -10.831565 -125.6605 0 1645900 -125.66055 -125.66055 -2.0837903 -5.8279801 2.2977035 -2.7210943 -125.66055 0 1646000 -125.66055 -125.66055 -0.13089979 0.5543884 -0.37645926 -0.57062849 -125.66055 0 1646100 -125.66055 -125.66055 -0.02996869 0.0006239803 -0.019497021 -0.071033029 -125.66055 0 1646200 -125.66055 -125.66055 0.015130671 0.02550267 0.0069540684 0.012935274 -125.66055 0 1646300 -125.66055 -125.66055 0.00056266772 0.0040146682 -0.0042556024 0.0019289374 -125.66055 0 1646400 -125.66055 -125.66055 0.00027027523 0.00045337682 -9.8191595e-05 0.00045564048 -125.66055 0 1646500 -125.66055 -125.66055 -9.263336e-09 -6.5084246e-09 -1.1193814e-08 -1.008777e-08 -125.66055 0 1646517 -125.66055 -125.66055 1.9722788e-09 7.0123092e-09 1.43896e-08 -1.5485073e-08 -125.66055 0 Loop time of 1.21383 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 = -125.656476686 -125.660547322 -125.660547322 Force two-norm initial, final = 0.829946 5.50691e-11 Force max component initial, final = 0.791225 3.82095e-11 Final line search alpha, max atom move = 1 3.82095e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92738 | 0.92738 | 0.92738 | 0.0 | 76.40 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 9.96 Comm | 0.047557 | 0.047557 | 0.047557 | 0.0 | 3.92 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.07 Other | | 0.117 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48839 ave 48839 max 48839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48839 Ave neighs/atom = 421.026 Neighbor list builds = 124 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 : 1646517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646517 -125.70034 -125.70034 -80.376511 44.436168 -50.451982 -235.11372 -125.70034 0 1646600 -125.70246 -125.70246 -0.28345303 0.99010515 1.1432633 -2.9837275 -125.70246 0 1646700 -125.70251 -125.70251 -1.0182116 0.15430041 -2.1866493 -1.022286 -125.70251 0 1646800 -125.70251 -125.70251 -0.02885975 -0.045504537 -0.029759211 -0.011315503 -125.70251 0 1646900 -125.70251 -125.70251 0.00075144716 0.008976173 -0.0028999835 -0.003821848 -125.70251 0 1647000 -125.70251 -125.70251 0.00012995091 0.00013222208 6.2584333e-05 0.00019504631 -125.70251 0 1647052 -125.70251 -125.70251 1.6549327e-06 8.6236188e-06 -4.0372782e-06 3.7845763e-07 -125.70251 0 Loop time of 0.824218 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.700340637 -125.702510404 -125.702510404 Force two-norm initial, final = 0.617385 5.2362e-08 Force max component initial, final = 0.579912 2.12621e-08 Final line search alpha, max atom move = 1 2.12621e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6074 | 0.6074 | 0.6074 | 0.0 | 73.69 Neigh | 0.10846 | 0.10846 | 0.10846 | 0.0 | 13.16 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 4.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.0747 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 113 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 : 1647052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647052 -125.71762 -125.71762 -28.945723 41.051772 -39.751863 -88.137077 -125.71762 0 1647100 -125.71792 -125.71792 10.540242 10.546107 3.4886738 17.585945 -125.71792 0 1647200 -125.71793 -125.71793 0.066007983 0.16906759 0.047452814 -0.018496456 -125.71793 0 1647300 -125.71793 -125.71793 0.11115979 0.33717554 -0.090533673 0.086837522 -125.71793 0 1647400 -125.71793 -125.71793 0.011940719 0.0063602613 0.042645735 -0.013183838 -125.71793 0 1647500 -125.71793 -125.71793 -0.00085841485 -0.0016261108 -0.00047285101 -0.00047628269 -125.71793 0 1647600 -125.71793 -125.71793 4.422078e-08 -4.9520837e-07 -4.4411411e-08 6.7228212e-07 -125.71793 0 1647700 -125.71793 -125.71793 -1.2560253e-08 -1.2954392e-08 -2.1797167e-08 -2.9291994e-09 -125.71793 0 1647772 -125.71793 -125.71793 -1.2305527e-09 -3.412485e-09 -2.6366589e-09 2.357486e-09 -125.71793 0 Loop time of 1.03998 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.71761958 -125.717933835 -125.717933835 Force two-norm initial, final = 0.263953 1.64004e-11 Force max component initial, final = 0.217342 8.41345e-12 Final line search alpha, max atom move = 1 8.41345e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8274 | 0.8274 | 0.8274 | 0.0 | 79.56 Neigh | 0.068641 | 0.068641 | 0.068641 | 0.0 | 6.60 Comm | 0.039926 | 0.039926 | 0.039926 | 0.0 | 3.84 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.1031 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1647772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647772 -125.70046 -125.70046 35.396858 30.032898 -22.323489 98.481164 -125.70046 0 1647800 -125.70078 -125.70078 -12.518923 0.5390407 -15.007678 -23.088131 -125.70078 0 1647900 -125.70081 -125.70081 -1.7730523 -0.94188393 -1.2400725 -3.1372005 -125.70081 0 1648000 -125.70081 -125.70081 -0.023090805 0.024118628 -0.033832745 -0.059558296 -125.70081 0 1648100 -125.70081 -125.70081 -0.024022387 -0.077765612 0.02098152 -0.015283068 -125.70081 0 1648200 -125.70081 -125.70081 0.0008747973 0.011531112 -0.034330688 0.025423968 -125.70081 0 1648253 -125.70081 -125.70081 4.7811121e-05 1.4447731e-06 -4.5579209e-05 0.0001875678 -125.70081 0 Loop time of 0.683128 on 1 procs for 481 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.700460623 -125.700812142 -125.700812142 Force two-norm initial, final = 0.265676 1.08604e-06 Force max component initial, final = 0.24283 4.62487e-07 Final line search alpha, max atom move = 1 4.62487e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52613 | 0.52613 | 0.52613 | 0.0 | 77.02 Neigh | 0.066251 | 0.066251 | 0.066251 | 0.0 | 9.70 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 3.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.07 Other | | 0.06324 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1648253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648253 -125.65069 -125.65069 100.13641 15.997181 -4.2074399 288.6195 -125.65069 0 1648300 -125.65336 -125.65336 0.35192342 -3.2061434 2.7521927 1.509721 -125.65336 0 1648400 -125.65353 -125.65353 -0.51201676 -1.1381829 -1.403125 1.0052576 -125.65353 0 1648500 -125.65354 -125.65354 -0.19146763 -0.53958024 0.072550266 -0.10737291 -125.65354 0 1648600 -125.65354 -125.65354 0.22939413 0.13253771 0.36840367 0.18724101 -125.65354 0 1648700 -125.65354 -125.65354 0.000291156 0.0016434016 0.0001659916 -0.00093592518 -125.65354 0 1648718 -125.65354 -125.65354 0.00021474999 -0.0018283884 -0.00043454225 0.0029071806 -125.65354 0 Loop time of 0.699325 on 1 procs for 465 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 = -125.650686628 -125.653538605 -125.653538605 Force two-norm initial, final = 0.731289 9.11411e-06 Force max component initial, final = 0.711731 7.16862e-06 Final line search alpha, max atom move = 1 7.16862e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51487 | 0.51487 | 0.51487 | 0.0 | 73.62 Neigh | 0.093705 | 0.093705 | 0.093705 | 0.0 | 13.40 Comm | 0.027797 | 0.027797 | 0.027797 | 0.0 | 3.97 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.06239 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48829 Ave neighs/atom = 420.94 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648718 -125.57945 -125.57945 149.2467 -1.0773925 12.001641 436.81586 -125.57945 0 1648800 -125.58544 -125.58544 0.87905259 0.79224438 -1.6910354 3.5359488 -125.58544 0 1648900 -125.58561 -125.58561 -1.3337273 -0.69773598 -0.97942107 -2.3240247 -125.58561 0 1649000 -125.58561 -125.58561 -0.08782624 -0.086160363 0.35355702 -0.53087537 -125.58561 0 1649100 -125.58561 -125.58561 0.011549612 0.046143931 0.083874174 -0.095369268 -125.58561 0 1649200 -125.58561 -125.58561 -0.011920774 0.10275296 -0.10896493 -0.029550352 -125.58561 0 1649300 -125.58561 -125.58561 0.032188706 0.00543263 0.058248712 0.032884776 -125.58561 0 1649400 -125.58561 -125.58561 -0.014321171 0.018500678 -0.048672478 -0.012791711 -125.58561 0 1649500 -125.58561 -125.58561 2.9978392e-05 -0.0014471743 0.00053098234 0.0010061271 -125.58561 0 1649600 -125.58561 -125.58561 4.6148204e-05 0.00013922298 6.515293e-05 -6.59313e-05 -125.58561 0 1649700 -125.58561 -125.58561 -1.2763184e-05 -1.9417368e-05 -1.3825718e-05 -5.046467e-06 -125.58561 0 1649800 -125.58561 -125.58561 4.8185434e-07 4.0929951e-07 5.7797585e-07 4.5828767e-07 -125.58561 0 1649900 -125.58561 -125.58561 1.9039448e-09 -7.7987412e-10 1.6997522e-09 4.7919564e-09 -125.58561 0 1649912 -125.58561 -125.58561 5.9177173e-10 4.3569988e-10 2.3916907e-10 1.1004462e-09 -125.58561 0 Loop time of 1.66679 on 1 procs for 1194 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 = -125.579454959 -125.585614949 -125.585614949 Force two-norm initial, final = 1.10504 3.57937e-12 Force max component initial, final = 1.07746 2.71418e-12 Final line search alpha, max atom move = 1 2.71418e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 81.29 Neigh | 0.082794 | 0.082794 | 0.082794 | 0.0 | 4.97 Comm | 0.062555 | 0.062555 | 0.062555 | 0.0 | 3.75 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.07 Other | | 0.165 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 1649912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649912 -125.49994 -125.49994 172.23111 -17.114728 20.705762 513.10231 -125.49994 0 1650000 -125.5081 -125.5081 -1.3184694 -1.2714854 -1.1091676 -1.5747551 -125.5081 0 1650100 -125.50819 -125.50819 -1.5009589 -1.5316376 -0.71969955 -2.2515395 -125.50819 0 1650200 -125.5082 -125.5082 0.67181364 0.25920368 1.1296269 0.62661031 -125.5082 0 1650300 -125.5082 -125.5082 -0.13501186 0.25818335 0.47927111 -1.14249 -125.5082 0 1650400 -125.5082 -125.5082 -0.032186477 -0.023934414 -0.016701159 -0.055923858 -125.5082 0 1650500 -125.5082 -125.5082 -0.034276463 -0.03476954 -0.046456463 -0.021603386 -125.5082 0 1650600 -125.5082 -125.5082 -0.0007431738 -0.0035331972 -0.0047795731 0.0060832489 -125.5082 0 1650700 -125.5082 -125.5082 0.00025089085 0.00033269685 0.00023487146 0.00018510425 -125.5082 0 1650800 -125.5082 -125.5082 7.5731373e-07 6.3289238e-07 5.2933666e-07 1.1097122e-06 -125.5082 0 1650874 -125.5082 -125.5082 -1.5273642e-10 8.7175365e-10 -5.1929957e-10 -8.1066333e-10 -125.5082 0 Loop time of 1.32766 on 1 procs for 962 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 = -125.499939076 -125.50819664 -125.50819664 Force two-norm initial, final = 1.29941 1.32857e-11 Force max component initial, final = 1.26612 2.94286e-12 Final line search alpha, max atom move = 1 2.94286e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 78.97 Neigh | 0.10174 | 0.10174 | 0.10174 | 0.0 | 7.66 Comm | 0.050746 | 0.050746 | 0.050746 | 0.0 | 3.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Other | | 0.1255 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650874 -125.42141 -125.42141 177.13056 -26.067548 24.778152 532.68107 -125.42141 0 1650900 -125.42912 -125.42912 3.5294873 -1.3235599 11.634374 0.27764752 -125.42912 0 1651000 -125.43006 -125.43006 -1.5565095 -0.30674139 -9.7707214 5.4079344 -125.43006 0 1651100 -125.43008 -125.43008 0.26051215 0.36133227 0.071936962 0.34826722 -125.43008 0 1651200 -125.43008 -125.43008 -0.31439697 -0.75920911 -0.14775769 -0.036224106 -125.43008 0 1651300 -125.43008 -125.43008 0.067020579 0.083149768 0.049021435 0.068890535 -125.43008 0 1651400 -125.43008 -125.43008 0.021931413 0.12411643 -0.04150908 -0.016813105 -125.43008 0 1651500 -125.43008 -125.43008 -0.017770867 -0.045303945 0.00088935541 -0.0088980111 -125.43008 0 1651600 -125.43008 -125.43008 1.6292992e-05 -0.00060450498 0.00089066993 -0.00023728598 -125.43008 0 1651700 -125.43008 -125.43008 4.264733e-05 0.0013421611 0.00074380549 -0.0019580246 -125.43008 0 1651800 -125.43008 -125.43008 3.2708492e-07 4.3794868e-06 6.6573653e-06 -1.0055597e-05 -125.43008 0 1651900 -125.43008 -125.43008 4.9998566e-08 8.240697e-08 5.2322697e-08 1.5266032e-08 -125.43008 0 1652000 -125.43008 -125.43008 1.8969154e-08 2.0717372e-08 1.8791946e-08 1.7398144e-08 -125.43008 0 1652074 -125.43008 -125.43008 -8.3107957e-09 -1.3803414e-08 -3.9158485e-09 -7.2131252e-09 -125.43008 0 Loop time of 1.66574 on 1 procs for 1200 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 = -125.421407202 -125.430081237 -125.430081237 Force two-norm initial, final = 1.34987 3.97069e-11 Force max component initial, final = 1.31503 3.40971e-11 Final line search alpha, max atom move = 1 3.40971e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 79.78 Neigh | 0.11164 | 0.11164 | 0.11164 | 0.0 | 6.70 Comm | 0.062918 | 0.062918 | 0.062918 | 0.0 | 3.78 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.08 Other | | 0.1607 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652074 -125.34912 -125.34912 165.92291 -34.798303 24.719466 507.84758 -125.34912 0 1652100 -125.35599 -125.35599 -16.194209 -29.66929 -19.936997 1.0236606 -125.35599 0 1652200 -125.35689 -125.35689 -5.4794398 -8.0886058 -1.101517 -7.2481967 -125.35689 0 1652300 -125.35695 -125.35695 -0.078701267 -0.091199127 -0.13252192 -0.012382756 -125.35695 0 1652400 -125.35695 -125.35695 -2.8965061e-05 0.0037554989 -0.003039236 -0.0008031581 -125.35695 0 1652500 -125.35695 -125.35695 0.00047219372 0.00022092306 0.00093751513 0.00025814298 -125.35695 0 1652600 -125.35695 -125.35695 0.00013194417 6.1862149e-05 0.00016151509 0.00017245528 -125.35695 0 1652685 -125.35695 -125.35695 -1.2820218e-07 1.4284914e-07 8.8414869e-08 -6.1587057e-07 -125.35695 0 Loop time of 0.877203 on 1 procs for 611 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 = -125.349120865 -125.356946428 -125.356946428 Force two-norm initial, final = 1.28837 1.75113e-09 Force max component initial, final = 1.25433 1.52108e-09 Final line search alpha, max atom move = 1 1.52108e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67464 | 0.67464 | 0.67464 | 0.0 | 76.91 Neigh | 0.086506 | 0.086506 | 0.086506 | 0.0 | 9.86 Comm | 0.03418 | 0.03418 | 0.03418 | 0.0 | 3.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.08115 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 1652685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652685 -125.28568 -125.28568 149.48643 -34.68366 23.115981 460.02696 -125.28568 0 1652700 -125.29084 -125.29084 58.050798 57.648463 8.351009 108.15292 -125.29084 0 1652800 -125.29199 -125.29199 -3.3997273 -12.180525 -14.179934 16.161277 -125.29199 0 1652900 -125.29203 -125.29203 2.4994619 3.5038126 4.6502142 -0.6556412 -125.29203 0 1653000 -125.29204 -125.29204 -0.070538398 0.51319618 -0.28782288 -0.4369885 -125.29204 0 1653100 -125.29204 -125.29204 0.011616317 0.034650737 0.017573418 -0.017375203 -125.29204 0 1653200 -125.29204 -125.29204 0.014599746 0.010824774 -0.0066385734 0.039613038 -125.29204 0 1653300 -125.29204 -125.29204 0.019676208 -0.021350881 0.00033498988 0.080044516 -125.29204 0 1653357 -125.29204 -125.29204 -0.0009546789 -0.00065428176 -0.002430781 0.00022102603 -125.29204 0 Loop time of 1.03027 on 1 procs for 672 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 = -125.285684857 -125.292036705 -125.292036705 Force two-norm initial, final = 1.16738 1.0195e-05 Force max component initial, final = 1.13676 6.00896e-06 Final line search alpha, max atom move = 1 6.00896e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72576 | 0.72576 | 0.72576 | 0.0 | 70.44 Neigh | 0.17455 | 0.17455 | 0.17455 | 0.0 | 16.94 Comm | 0.042148 | 0.042148 | 0.042148 | 0.0 | 4.09 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.087 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653357 -125.23194 -125.23194 128.93428 -33.477002 21.848438 398.43139 -125.23194 0 1653400 -125.23635 -125.23635 -10.573139 -18.547099 -16.498934 3.3266153 -125.23635 0 1653500 -125.23666 -125.23666 6.6947938 11.594079 4.2042135 4.2860885 -125.23666 0 1653600 -125.2367 -125.2367 -2.407935 -3.792737 -1.978045 -1.453023 -125.2367 0 1653700 -125.2367 -125.2367 0.21659952 0.30479751 0.49893315 -0.15393211 -125.2367 0 1653800 -125.2367 -125.2367 -0.016646494 -0.056093024 -0.11596044 0.12211398 -125.2367 0 1653900 -125.2367 -125.2367 -6.9907217e-05 0.00013717262 -0.00021330307 -0.0001335912 -125.2367 0 1654000 -125.2367 -125.2367 -0.00011494816 -0.00036360013 0.00011087025 -9.2114589e-05 -125.2367 0 1654100 -125.2367 -125.2367 2.1257802e-07 -3.8467531e-06 -3.714788e-06 8.1992751e-06 -125.2367 0 1654147 -125.2367 -125.2367 3.2085482e-08 7.7509014e-09 2.0812705e-08 6.769284e-08 -125.2367 0 Loop time of 1.28638 on 1 procs for 790 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 = -125.231944214 -125.236697016 -125.236697016 Force two-norm initial, final = 1.01172 1.76399e-10 Force max component initial, final = 0.984984 1.67345e-10 Final line search alpha, max atom move = 1 1.67345e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97089 | 0.97089 | 0.97089 | 0.0 | 75.47 Neigh | 0.13858 | 0.13858 | 0.13858 | 0.0 | 10.77 Comm | 0.046077 | 0.046077 | 0.046077 | 0.0 | 3.58 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.1298 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 151 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654147 -125.18807 -125.18807 104.15712 -30.146618 16.592858 326.02511 -125.18807 0 1654200 -125.19118 -125.19118 -13.428552 8.8190633 -27.819386 -21.285333 -125.19118 0 1654300 -125.19131 -125.19131 -0.42798072 -1.6372859 -0.71995965 1.0733034 -125.19131 0 1654400 -125.19132 -125.19132 -0.40833855 -0.34842451 -0.52834221 -0.34824894 -125.19132 0 1654500 -125.19132 -125.19132 -0.02646969 -0.29905829 -0.18338339 0.4030326 -125.19132 0 1654600 -125.19132 -125.19132 -5.7637853e-05 0.024303411 0.0020792644 -0.026555589 -125.19132 0 1654700 -125.19132 -125.19132 0.00039021292 0.00033972027 0.00056656747 0.00026435102 -125.19132 0 1654800 -125.19132 -125.19132 -1.2558525e-05 -0.00036837957 -2.203285e-05 0.00035273685 -125.19132 0 1654900 -125.19132 -125.19132 7.2157608e-06 7.3336228e-06 8.3817184e-06 5.9319412e-06 -125.19132 0 1655000 -125.19132 -125.19132 9.9028704e-10 2.6593923e-11 5.0726313e-10 2.4370041e-09 -125.19132 0 1655100 -125.19132 -125.19132 1.4634092e-09 1.4596699e-09 1.0728707e-09 1.8576871e-09 -125.19132 0 1655123 -125.19132 -125.19132 1.4502801e-10 8.165201e-10 -1.7814024e-11 -3.6362203e-10 -125.19132 0 Loop time of 1.59068 on 1 procs for 976 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 = -125.188074552 -125.191318194 -125.191318194 Force two-norm initial, final = 0.828507 2.89219e-12 Force max component initial, final = 0.8063 2.02009e-12 Final line search alpha, max atom move = 1 2.02009e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 80.33 Neigh | 0.10837 | 0.10837 | 0.10837 | 0.0 | 6.81 Comm | 0.057084 | 0.057084 | 0.057084 | 0.0 | 3.59 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1462 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655123 -125.15383 -125.15383 81.459129 -23.928345 13.084374 255.22136 -125.15383 0 1655200 -125.15579 -125.15579 -1.1399331 -8.3930525 0.61141609 4.3618369 -125.15579 0 1655300 -125.15584 -125.15584 0.81330097 0.20328399 1.1588735 1.0777454 -125.15584 0 1655400 -125.15584 -125.15584 -0.41012822 -2.0296643 1.2030429 -0.40376333 -125.15584 0 1655500 -125.15584 -125.15584 0.55442738 0.63825186 0.23003776 0.79499251 -125.15584 0 1655600 -125.15584 -125.15584 -0.033795285 -0.011617604 -0.053979678 -0.035788574 -125.15584 0 1655700 -125.15584 -125.15584 0.00032078732 -0.0027953809 0.012074336 -0.008316593 -125.15584 0 1655800 -125.15584 -125.15584 -3.3757329e-05 -7.2501452e-05 -0.00053914789 0.00051037735 -125.15584 0 1655900 -125.15584 -125.15584 1.1118246e-07 1.0922299e-07 1.1622572e-07 1.0809867e-07 -125.15584 0 1656000 -125.15584 -125.15584 4.106987e-09 7.8929625e-09 5.8924197e-09 -1.4644211e-09 -125.15584 0 1656078 -125.15584 -125.15584 -1.9688938e-09 1.1870593e-09 -2.0629396e-10 -6.8874467e-09 -125.15584 0 Loop time of 1.81911 on 1 procs for 955 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 = -125.153830335 -125.155840557 -125.155840557 Force two-norm initial, final = 0.64865 1.74803e-11 Force max component initial, final = 0.631399 1.7039e-11 Final line search alpha, max atom move = 1 1.7039e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 80.83 Neigh | 0.10171 | 0.10171 | 0.10171 | 0.0 | 5.59 Comm | 0.087817 | 0.087817 | 0.087817 | 0.0 | 4.83 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.06 Other | | 0.158 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 1656078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656078 -125.12904 -125.12904 57.175404 -21.092249 8.5744401 184.04402 -125.12904 0 1656100 -125.13001 -125.13001 -5.3048266 1.1534847 -2.7183904 -14.349574 -125.13001 0 1656200 -125.1301 -125.1301 0.68109846 0.84245631 0.52048086 0.6803582 -125.1301 0 1656300 -125.13011 -125.13011 0.19859438 0.012947102 0.18288391 0.39995213 -125.13011 0 1656400 -125.13011 -125.13011 0.15679598 0.064070425 0.095262772 0.31105474 -125.13011 0 1656500 -125.13011 -125.13011 -0.13823078 -0.19489041 -0.1518422 -0.067959714 -125.13011 0 1656600 -125.13011 -125.13011 -0.095497795 -0.045458085 -0.053959073 -0.18707623 -125.13011 0 1656700 -125.13011 -125.13011 -0.043761119 -0.072333657 -0.019791633 -0.039158066 -125.13011 0 1656800 -125.13011 -125.13011 -0.06633678 -0.24131841 0.0075436379 0.034764434 -125.13011 0 1656900 -125.13011 -125.13011 9.8804548e-05 0.00010023553 0.00075466616 -0.00055848804 -125.13011 0 1656967 -125.13011 -125.13011 0.00032499366 0.00029981578 0.00045069656 0.00022446863 -125.13011 0 Loop time of 1.71715 on 1 procs for 889 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 = -125.12904455 -125.130107211 -125.130107211 Force two-norm initial, final = 0.468653 1.47003e-06 Force max component initial, final = 0.455431 1.11547e-06 Final line search alpha, max atom move = 1 1.11547e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3095 | 1.3095 | 1.3095 | 0.0 | 76.26 Neigh | 0.14644 | 0.14644 | 0.14644 | 0.0 | 8.53 Comm | 0.098158 | 0.098158 | 0.098158 | 0.0 | 5.72 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1618 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656967 -125.11347 -125.11347 37.321706 -12.140688 6.6254335 117.48037 -125.11347 0 1657000 -125.11386 -125.11386 1.2702825 -1.3094134 3.7798463 1.3404148 -125.11386 0 1657100 -125.1139 -125.1139 -0.3118048 0.048024505 -1.13803 0.15459113 -125.1139 0 1657200 -125.1139 -125.1139 -0.054234806 -0.23118916 0.14553121 -0.077046477 -125.1139 0 1657300 -125.1139 -125.1139 0.00043039221 -0.0016956536 0.00071511203 0.0022717182 -125.1139 0 1657400 -125.1139 -125.1139 2.4096808e-06 1.1090282e-05 -1.1355606e-05 7.4943667e-06 -125.1139 0 1657500 -125.1139 -125.1139 1.4644369e-06 1.2734567e-06 9.0223676e-07 2.2176171e-06 -125.1139 0 1657600 -125.1139 -125.1139 1.2690534e-08 2.3862016e-08 -1.5901668e-09 1.5799754e-08 -125.1139 0 1657654 -125.1139 -125.1139 1.4171302e-09 5.8955202e-10 1.2685154e-09 2.3933232e-09 -125.1139 0 Loop time of 1.5982 on 1 procs for 687 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 = -125.113469046 -125.113898899 -125.113898899 Force two-norm initial, final = 0.298756 9.90573e-12 Force max component initial, final = 0.290769 5.92358e-12 Final line search alpha, max atom move = 1 5.92358e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 81.11 Neigh | 0.050052 | 0.050052 | 0.050052 | 0.0 | 3.13 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 6.69 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.144 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 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 : 1657654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657654 -125.10699 -125.10699 16.498965 -2.2239745 2.5897499 49.131119 -125.10699 0 1657700 -125.10707 -125.10707 -0.80237996 -1.5221162 -0.83726619 -0.047757496 -125.10707 0 1657800 -125.10707 -125.10707 0.13666561 -0.035819476 0.23097183 0.21484447 -125.10707 0 1657900 -125.10707 -125.10707 0.018252624 -0.0015243875 0.03765702 0.018625239 -125.10707 0 1658000 -125.10707 -125.10707 0.00044376851 0.0023325994 -0.0006827894 -0.00031850442 -125.10707 0 1658100 -125.10707 -125.10707 -9.1292282e-07 -1.0211393e-06 -8.5387268e-07 -8.6375644e-07 -125.10707 0 1658155 -125.10707 -125.10707 -7.8125356e-09 -8.1165479e-09 -4.8215002e-09 -1.0499559e-08 -125.10707 0 Loop time of 0.764858 on 1 procs for 501 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 = -125.106994367 -125.107071621 -125.107071621 Force two-norm initial, final = 0.124439 4.01014e-11 Force max component initial, final = 0.121617 2.59902e-11 Final line search alpha, max atom move = 1 2.59902e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62319 | 0.62319 | 0.62319 | 0.0 | 81.48 Neigh | 0.03941 | 0.03941 | 0.03941 | 0.0 | 5.15 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 3.61 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.07405 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1658155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658155 -125.10953 -125.10953 -6.1471515 1.0406588 -1.2570826 -18.225031 -125.10953 0 1658200 -125.10953 -125.10953 -0.0096297085 0.2742259 0.14071903 -0.44383406 -125.10953 0 1658300 -125.10953 -125.10953 -0.12188594 -0.25378882 0.049045536 -0.16091455 -125.10953 0 1658400 -125.10953 -125.10953 -0.074694806 -0.028087773 -0.13289598 -0.063100667 -125.10953 0 1658500 -125.10953 -125.10953 -0.085648617 -0.12931637 -0.078026361 -0.049603122 -125.10953 0 1658600 -125.10953 -125.10953 -0.00020047704 -0.00090768355 0.00035989664 -5.3644224e-05 -125.10953 0 1658700 -125.10953 -125.10953 -2.7278902e-06 -2.7806864e-06 -2.6011217e-06 -2.8018625e-06 -125.10953 0 1658725 -125.10953 -125.10953 -2.9240382e-09 3.4701119e-08 -5.7773414e-08 1.4300181e-08 -125.10953 0 Loop time of 1.18745 on 1 procs for 570 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 = -125.109525186 -125.109534998 -125.109534998 Force two-norm initial, final = 0.0461157 1.78453e-10 Force max component initial, final = 0.0451159 1.43015e-10 Final line search alpha, max atom move = 1 1.43015e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 85.07 Neigh | 0.010359 | 0.010359 | 0.010359 | 0.0 | 0.87 Comm | 0.040625 | 0.040625 | 0.040625 | 0.0 | 3.42 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.1255 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1658725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658725 -125.12113 -125.12113 -24.606944 9.2537552 -3.1142439 -79.960343 -125.12113 0 1658800 -125.12133 -125.12133 -0.35574047 -0.23937233 0.089138471 -0.91698757 -125.12133 0 1658900 -125.12134 -125.12134 -0.0089678959 -0.19880458 0.31536806 -0.14346717 -125.12134 0 1659000 -125.12134 -125.12134 0.069239043 0.52948917 -0.51633481 0.19456278 -125.12134 0 1659100 -125.12134 -125.12134 -0.026745663 -0.014606008 -0.017080813 -0.048550167 -125.12134 0 1659200 -125.12134 -125.12134 0.013271001 0.019488411 0.053634617 -0.033310024 -125.12134 0 1659300 -125.12134 -125.12134 0.000129642 -6.1816986e-05 0.00017272083 0.00027802215 -125.12134 0 1659400 -125.12134 -125.12134 6.2367372e-07 1.2084964e-06 8.9367646e-07 -2.3115172e-07 -125.12134 0 1659500 -125.12134 -125.12134 -3.8308647e-08 -6.626049e-08 -3.2327184e-08 -1.6338265e-08 -125.12134 0 1659590 -125.12134 -125.12134 -6.4073555e-10 -1.4073639e-09 4.0099037e-10 -9.158331e-10 -125.12134 0 Loop time of 1.84594 on 1 procs for 865 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 = -125.121125104 -125.121340117 -125.121340117 Force two-norm initial, final = 0.203585 5.83027e-12 Force max component initial, final = 0.197937 3.48351e-12 Final line search alpha, max atom move = 1 3.48351e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 78.16 Neigh | 0.16023 | 0.16023 | 0.16023 | 0.0 | 8.68 Comm | 0.090502 | 0.090502 | 0.090502 | 0.0 | 4.90 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.1514 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1659590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659590 -125.14184 -125.14184 -44.650699 15.496311 -7.0799461 -142.36846 -125.14184 0 1659600 -125.14237 -125.14237 39.543669 68.211795 92.862256 -42.443044 -125.14237 0 1659700 -125.14253 -125.14253 2.3933519 4.0082067 3.656546 -0.48469706 -125.14253 0 1659800 -125.14253 -125.14253 -0.0776684 0.20191636 -0.15596344 -0.27895812 -125.14253 0 1659900 -125.14253 -125.14253 0.010633789 -0.028101124 0.005180027 0.054822464 -125.14253 0 1660000 -125.14253 -125.14253 0.0031344962 0.050911037 -0.045611512 0.0041039633 -125.14253 0 1660100 -125.14253 -125.14253 0.0012364193 -0.0036713554 0.0010466196 0.0063339938 -125.14253 0 1660200 -125.14253 -125.14253 8.2867959e-05 6.9186903e-05 8.0442273e-05 9.89747e-05 -125.14253 0 1660300 -125.14253 -125.14253 9.4260579e-09 3.9557665e-09 1.691967e-08 7.402737e-09 -125.14253 0 1660400 -125.14253 -125.14253 -8.6218823e-09 -1.1344802e-08 -3.0266783e-09 -1.1494166e-08 -125.14253 0 1660413 -125.14253 -125.14253 5.4502075e-09 2.0529884e-08 -6.1452856e-11 -4.1178083e-09 -125.14253 0 Loop time of 1.59073 on 1 procs for 823 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 = -125.141838927 -125.142530396 -125.142530396 Force two-norm initial, final = 0.362317 5.2143e-11 Force max component initial, final = 0.352394 5.08072e-11 Final line search alpha, max atom move = 1 5.08072e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 78.82 Neigh | 0.13372 | 0.13372 | 0.13372 | 0.0 | 8.41 Comm | 0.048734 | 0.048734 | 0.048734 | 0.0 | 3.06 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1533 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 1660413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660413 -125.17189 -125.17189 -64.361071 19.354663 -9.7629327 -202.67494 -125.17189 0 1660500 -125.17329 -125.17329 0.62261313 -3.9720795 5.4294498 0.4104691 -125.17329 0 1660600 -125.17332 -125.17332 0.12191328 -0.96906225 0.98378217 0.35101993 -125.17332 0 1660700 -125.17332 -125.17332 -0.001054526 0.030813346 0.056381274 -0.090358198 -125.17332 0 1660800 -125.17332 -125.17332 -0.00045120997 0.025607108 -0.034498698 0.00753796 -125.17332 0 1660900 -125.17332 -125.17332 -0.00046185851 -0.013426811 -0.0057636563 0.017804891 -125.17332 0 1661000 -125.17332 -125.17332 -0.0017482473 -0.0036431327 -1.6366721e-05 -0.0015852425 -125.17332 0 1661100 -125.17332 -125.17332 -0.001045172 -0.0020610132 -0.00067769667 -0.00039680622 -125.17332 0 1661200 -125.17332 -125.17332 -5.5400736e-06 -4.4399772e-06 -4.27962e-06 -7.9006236e-06 -125.17332 0 1661300 -125.17332 -125.17332 -3.4363053e-08 3.826011e-08 -5.6385868e-08 -8.49634e-08 -125.17332 0 1661400 -125.17332 -125.17332 -1.385786e-08 5.8861661e-08 -5.0720527e-08 -4.9714712e-08 -125.17332 0 1661500 -125.17332 -125.17332 -6.4229668e-10 3.1849015e-09 -5.7174897e-09 6.0569812e-10 -125.17332 0 1661575 -125.17332 -125.17332 9.7873011e-10 -1.4890075e-09 5.8592754e-09 -1.4340776e-09 -125.17332 0 Loop time of 2.07906 on 1 procs for 1162 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 = -125.171891082 -125.173321812 -125.173321812 Force two-norm initial, final = 0.515098 1.62737e-11 Force max component initial, final = 0.501586 1.44977e-11 Final line search alpha, max atom move = 1 1.44977e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5936 | 1.5936 | 1.5936 | 0.0 | 76.65 Neigh | 0.1865 | 0.1865 | 0.1865 | 0.0 | 8.97 Comm | 0.095091 | 0.095091 | 0.095091 | 0.0 | 4.57 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.06 Other | | 0.2023 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 138 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661575 -125.21152 -125.21152 -83.265987 24.049701 -13.038481 -260.80918 -125.21152 0 1661600 -125.21364 -125.21364 -14.744406 -41.194434 -19.663122 16.62434 -125.21364 0 1661700 -125.21393 -125.21393 -2.0608262 1.1389244 -2.1120645 -5.2093385 -125.21393 0 1661800 -125.21394 -125.21394 -0.16509539 0.90473693 -0.56589873 -0.83412438 -125.21394 0 1661900 -125.21394 -125.21394 0.14391415 0.25741943 -0.01054793 0.18487094 -125.21394 0 1662000 -125.21394 -125.21394 -0.029048985 -0.03233429 -0.031137043 -0.023675621 -125.21394 0 1662100 -125.21394 -125.21394 -0.01364307 -0.016650844 -0.010922754 -0.013355613 -125.21394 0 1662200 -125.21394 -125.21394 -0.023300419 -0.025048459 -0.020425167 -0.024427631 -125.21394 0 1662300 -125.21394 -125.21394 -0.00084728481 -0.00090416441 -0.00077970537 -0.00085798466 -125.21394 0 1662400 -125.21394 -125.21394 -2.6784357e-05 -8.3652389e-06 -5.3689322e-05 -1.829851e-05 -125.21394 0 1662408 -125.21394 -125.21394 9.5529696e-07 1.6197805e-06 -9.7445309e-07 2.2205635e-06 -125.21394 0 Loop time of 1.81483 on 1 procs for 833 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 = -125.211518145 -125.213938715 -125.213938715 Force two-norm initial, final = 0.662718 6.54872e-08 Force max component initial, final = 0.645311 1.33472e-08 Final line search alpha, max atom move = 1 1.33472e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 71.17 Neigh | 0.25756 | 0.25756 | 0.25756 | 0.0 | 14.19 Comm | 0.098491 | 0.098491 | 0.098491 | 0.0 | 5.43 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.1659 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662408 -125.26087 -125.26087 -102.76027 26.685004 -17.259229 -317.70658 -125.26087 0 1662500 -125.26448 -125.26448 -8.5503899 -9.9207727 -10.744659 -4.9857386 -125.26448 0 1662600 -125.26452 -125.26452 -0.066936608 -0.0022930017 -0.099980241 -0.098536581 -125.26452 0 1662700 -125.26452 -125.26452 0.22877772 -0.36023926 0.4361065 0.61046594 -125.26452 0 1662800 -125.26452 -125.26452 0.054546658 -0.15820426 0.13786261 0.18398162 -125.26452 0 1662900 -125.26452 -125.26452 0.00082310845 -0.0028289368 0.0010563186 0.0042419435 -125.26452 0 1663000 -125.26452 -125.26452 -0.0015562177 -0.00059943372 -0.0013837153 -0.0026855041 -125.26452 0 1663100 -125.26452 -125.26452 0.0027667784 0.0031968883 0.0025224479 0.0025809989 -125.26452 0 1663199 -125.26452 -125.26452 -7.7206846e-07 -1.0116266e-06 -9.43301e-07 -3.6127775e-07 -125.26452 0 Loop time of 1.41457 on 1 procs for 791 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.260872508 -125.264518081 -125.264518081 Force two-norm initial, final = 0.806756 9.27694e-09 Force max component initial, final = 0.785859 2.50128e-09 Final line search alpha, max atom move = 0.5 1.25064e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 76.56 Neigh | 0.12921 | 0.12921 | 0.12921 | 0.0 | 9.13 Comm | 0.04919 | 0.04919 | 0.04919 | 0.0 | 3.48 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1522 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48650 ave 48650 max 48650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48650 Ave neighs/atom = 419.397 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663199 -125.31992 -125.31992 -120.70138 28.098503 -19.832654 -370.36999 -125.31992 0 1663200 -125.32014 -125.32014 51.713472 88.843095 69.70507 -3.4077484 -125.32014 0 1663300 -125.32486 -125.32486 3.3926606 2.0517926 4.5222186 3.6039705 -125.32486 0 1663400 -125.32494 -125.32494 -0.014327826 -0.06112001 -0.043839114 0.061975646 -125.32494 0 1663500 -125.32494 -125.32494 -0.29052906 -0.030093337 -0.69314792 -0.14834594 -125.32494 0 1663600 -125.32494 -125.32494 0.0039082408 0.023521486 -0.016669381 0.0048726174 -125.32494 0 1663700 -125.32494 -125.32494 0.0083117069 0.0030053684 0.0098196283 0.012110124 -125.32494 0 1663800 -125.32494 -125.32494 7.7473088e-05 8.9402729e-05 0.00015872088 -1.5704347e-05 -125.32494 0 1663900 -125.32494 -125.32494 8.7185245e-06 2.1148459e-05 -8.8320773e-06 1.3839192e-05 -125.32494 0 1664000 -125.32494 -125.32494 -2.8333802e-09 -1.3345462e-08 1.506139e-08 -1.0216069e-08 -125.32494 0 1664072 -125.32494 -125.32494 1.9258099e-09 -4.5637792e-10 5.3134084e-09 9.2039939e-10 -125.32494 0 Loop time of 1.94249 on 1 procs for 873 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 = -125.319921438 -125.324939401 -125.324939401 Force two-norm initial, final = 0.939669 1.35677e-11 Force max component initial, final = 0.915792 1.31333e-11 Final line search alpha, max atom move = 1 1.31333e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4213 | 1.4213 | 1.4213 | 0.0 | 73.17 Neigh | 0.23775 | 0.23775 | 0.23775 | 0.0 | 12.24 Comm | 0.073903 | 0.073903 | 0.073903 | 0.0 | 3.80 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.05 Other | | 0.2084 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48642 ave 48642 max 48642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48642 Ave neighs/atom = 419.328 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 : 1664072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664072 -125.38794 -125.38794 -134.23616 27.057841 -21.3694 -408.39691 -125.38794 0 1664100 -125.39352 -125.39352 29.390511 -17.442465 -26.968301 132.5823 -125.39352 0 1664200 -125.39427 -125.39427 -3.0671504 -3.1125629 -4.4671249 -1.6217633 -125.39427 0 1664300 -125.3943 -125.3943 -0.16008665 -1.1571534 0.84480855 -0.16791508 -125.3943 0 1664400 -125.3943 -125.3943 0.039512924 0.44475775 0.16005211 -0.48627108 -125.3943 0 1664500 -125.3943 -125.3943 0.0049034003 0.0080515822 0.008947259 -0.0022886403 -125.3943 0 1664600 -125.3943 -125.3943 0.00013479168 -0.0016059042 0.0064836287 -0.0044733495 -125.3943 0 1664700 -125.3943 -125.3943 -0.0013642314 -0.0023413873 0.0015331715 -0.0032844783 -125.3943 0 1664800 -125.3943 -125.3943 6.3617202e-06 6.2422427e-06 6.6422485e-06 6.2006695e-06 -125.3943 0 1664900 -125.3943 -125.3943 -4.2591143e-09 -9.2264992e-09 5.1914656e-09 -8.7423094e-09 -125.3943 0 1664939 -125.3943 -125.3943 4.0466054e-10 2.2126603e-09 2.8675082e-10 -1.2854295e-09 -125.3943 0 Loop time of 1.98376 on 1 procs for 867 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 = -125.387937595 -125.394296767 -125.394296767 Force two-norm initial, final = 1.03588 9.26761e-12 Force max component initial, final = 1.0094 5.46583e-12 Final line search alpha, max atom move = 1 5.46583e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 70.93 Neigh | 0.25435 | 0.25435 | 0.25435 | 0.0 | 12.82 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 5.73 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.06 Other | | 0.2073 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664939 -125.46309 -125.46309 -143.06181 25.028276 -20.697381 -433.51633 -125.46309 0 1665000 -125.47012 -125.47012 -2.5421129 -2.0921021 -3.6556734 -1.8785632 -125.47012 0 1665100 -125.47041 -125.47041 0.37695834 0.46522184 0.48387353 0.18177966 -125.47041 0 1665200 -125.47042 -125.47042 0.14184047 -0.82441221 -0.28287061 1.5328042 -125.47042 0 1665300 -125.47042 -125.47042 -1.0093926 -1.2423824 -0.8490369 -0.93675847 -125.47042 0 1665400 -125.47042 -125.47042 0.41445468 0.40311893 0.48776488 0.35248024 -125.47042 0 1665500 -125.47042 -125.47042 0.12217035 0.25416625 0.07048164 0.041863153 -125.47042 0 1665600 -125.47042 -125.47042 -0.019472552 -0.10302424 0.087027879 -0.042421291 -125.47042 0 1665700 -125.47042 -125.47042 -0.00088071202 0.0005923566 -0.0019627825 -0.0012717102 -125.47042 0 1665800 -125.47042 -125.47042 -1.9254551e-06 -1.7020923e-05 -4.7051449e-06 1.5949703e-05 -125.47042 0 1665900 -125.47042 -125.47042 -4.010957e-07 -9.9364608e-07 5.1747338e-07 -7.271144e-07 -125.47042 0 1666000 -125.47042 -125.47042 -2.1657981e-08 -2.059004e-08 -1.0909104e-08 -3.34748e-08 -125.47042 0 1666085 -125.47042 -125.47042 9.2867439e-09 2.3083458e-08 6.0172271e-10 4.1750506e-09 -125.47042 0 Loop time of 2.07328 on 1 procs for 1146 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 = -125.463089675 -125.470419783 -125.470419783 Force two-norm initial, final = 1.09911 5.80359e-11 Force max component initial, final = 1.07099 5.69933e-11 Final line search alpha, max atom move = 1 5.69933e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5734 | 1.5734 | 1.5734 | 0.0 | 75.89 Neigh | 0.17136 | 0.17136 | 0.17136 | 0.0 | 8.27 Comm | 0.10803 | 0.10803 | 0.10803 | 0.0 | 5.21 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.06 Other | | 0.2188 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666085 -125.54135 -125.54135 -146.59304 16.682081 -18.249772 -438.21143 -125.54135 0 1666100 -125.54788 -125.54788 0.92676294 18.48227 -17.542749 1.8407683 -125.54788 0 1666200 -125.54892 -125.54892 4.8059347 5.5908667 3.8110619 5.0158756 -125.54892 0 1666300 -125.54895 -125.54895 -0.16308171 0.032437771 -0.35096924 -0.17071367 -125.54895 0 1666400 -125.54895 -125.54895 0.036919508 0.25396655 -0.31915047 0.17594245 -125.54895 0 1666500 -125.54895 -125.54895 0.041845088 0.0471441 0.01893171 0.059459453 -125.54895 0 1666577 -125.54895 -125.54895 0.00016122382 -0.0029041565 0.0022142289 0.001173599 -125.54895 0 Loop time of 0.956234 on 1 procs for 492 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 = -125.541352616 -125.548954075 -125.548954075 Force two-norm initial, final = 1.1097 1.14697e-05 Force max component initial, final = 1.08207 7.16685e-06 Final line search alpha, max atom move = 1 7.16685e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62769 | 0.62769 | 0.62769 | 0.0 | 65.64 Neigh | 0.17898 | 0.17898 | 0.17898 | 0.0 | 18.72 Comm | 0.058683 | 0.058683 | 0.058683 | 0.0 | 6.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.09023 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666577 -125.61604 -125.61604 -135.02249 7.9737192 -10.717278 -402.3239 -125.61604 0 1666600 -125.6218 -125.6218 8.310701 9.2403626 8.5963418 7.0953986 -125.6218 0 1666700 -125.62254 -125.62254 -7.3935537 -1.0467946 -7.1027318 -14.031135 -125.62254 0 1666800 -125.62254 -125.62254 -0.027319779 -0.00014817346 -0.04893783 -0.032873333 -125.62254 0 1666900 -125.62254 -125.62254 -0.60879402 -0.42215981 -0.31143256 -1.0927897 -125.62254 0 1667000 -125.62254 -125.62254 0.015995354 0.00072475949 0.03190998 0.015351323 -125.62254 0 1667100 -125.62254 -125.62254 0.014776114 0.014922166 0.018108394 0.011297782 -125.62254 0 1667200 -125.62254 -125.62254 -0.0003313472 0.00016660594 -0.00055509314 -0.0006055544 -125.62254 0 1667300 -125.62254 -125.62254 3.3989862e-07 -1.9339587e-06 1.9148338e-05 -1.6194683e-05 -125.62254 0 1667400 -125.62254 -125.62254 -9.6645593e-07 -9.4157675e-07 -9.0656124e-07 -1.0512298e-06 -125.62254 0 1667500 -125.62254 -125.62254 -5.2533968e-09 3.2957949e-08 -3.5164156e-08 -1.3553983e-08 -125.62254 0 1667600 -125.62254 -125.62254 -7.7232906e-10 -6.8004131e-10 -4.2570274e-10 -1.2112431e-09 -125.62254 0 1667635 -125.62254 -125.62254 -8.7484408e-11 -2.1339869e-10 -2.3532809e-11 -2.5521726e-11 -125.62254 0 Loop time of 1.67798 on 1 procs for 1058 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 = -125.616041096 -125.622541883 -125.622541883 Force two-norm initial, final = 1.01821 1.10501e-12 Force max component initial, final = 0.992976 5.26399e-13 Final line search alpha, max atom move = 1 5.26399e-13 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3274 | 1.3274 | 1.3274 | 0.0 | 79.11 Neigh | 0.11702 | 0.11702 | 0.11702 | 0.0 | 6.97 Comm | 0.062482 | 0.062482 | 0.062482 | 0.0 | 3.72 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.07 Other | | 0.1696 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 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 : 1667635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667635 -125.67687 -125.67687 -109.61263 -6.2290482 -2.8776318 -319.73122 -125.67687 0 1667700 -125.6808 -125.6808 -1.4058924 6.3613248 -9.1921202 -1.3868816 -125.6808 0 1667800 -125.68093 -125.68093 0.11306612 3.2348905 -2.7908616 -0.1048305 -125.68093 0 1667900 -125.68093 -125.68093 0.41222154 1.1704 0.23386579 -0.16760113 -125.68093 0 1668000 -125.68093 -125.68093 0.11873248 0.07856418 0.076642891 0.20099036 -125.68093 0 1668100 -125.68093 -125.68093 0.0023333408 -0.018691968 0.021096718 0.0045952717 -125.68093 0 1668200 -125.68093 -125.68093 3.3862312e-06 1.1372294e-05 -1.4196379e-05 1.2982778e-05 -125.68093 0 1668300 -125.68093 -125.68093 2.3183744e-08 8.3420716e-08 -3.3459906e-08 1.9590421e-08 -125.68093 0 1668400 -125.68093 -125.68093 -3.7780225e-08 -3.9893338e-08 7.1232669e-08 -1.4468001e-07 -125.68093 0 1668500 -125.68093 -125.68093 2.2515786e-10 -6.4245661e-10 -1.8445764e-10 1.5023878e-09 -125.68093 0 1668600 -125.68093 -125.68093 7.5777131e-10 9.1726161e-11 2.5260024e-11 2.1563278e-09 -125.68093 0 1668627 -125.68093 -125.68093 1.3095386e-09 3.2240302e-09 -1.1645945e-09 1.86918e-09 -125.68093 0 Loop time of 2.80622 on 1 procs for 992 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 = -125.676867132 -125.680929666 -125.680929666 Force two-norm initial, final = 0.808948 9.74779e-12 Force max component initial, final = 0.788794 7.95051e-12 Final line search alpha, max atom move = 1 7.95051e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 80.45 Neigh | 0.15329 | 0.15329 | 0.15329 | 0.0 | 5.46 Comm | 0.084637 | 0.084637 | 0.084637 | 0.0 | 3.02 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.04 Other | | 0.3093 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48824 ave 48824 max 48824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48824 Ave neighs/atom = 420.897 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668627 -125.71192 -125.71192 -62.728841 -21.700019 12.435139 -178.92164 -125.71192 0 1668700 -125.71312 -125.71312 1.1793749 0.71568877 1.7849752 1.0374608 -125.71312 0 1668800 -125.71316 -125.71316 0.56645521 0.37257653 0.68550075 0.64128835 -125.71316 0 1668900 -125.71316 -125.71316 -0.021755551 0.014813592 0.014181519 -0.094261763 -125.71316 0 1669000 -125.71316 -125.71316 0.0045557306 0.069002851 0.012714405 -0.068050064 -125.71316 0 1669100 -125.71316 -125.71316 -0.00017250765 0.0024176211 -0.0062421027 0.0033069587 -125.71316 0 1669200 -125.71316 -125.71316 -1.9946998e-05 -3.236304e-05 -6.8139666e-05 4.0661712e-05 -125.71316 0 1669269 -125.71316 -125.71316 4.6381519e-08 -8.4056274e-07 3.8185506e-07 5.9785224e-07 -125.71316 0 Loop time of 1.32328 on 1 procs for 642 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 = -125.711916336 -125.713156621 -125.713156621 Force two-norm initial, final = 0.456838 2.71783e-09 Force max component initial, final = 0.441266 2.07263e-09 Final line search alpha, max atom move = 1 2.07263e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94344 | 0.94344 | 0.94344 | 0.0 | 71.30 Neigh | 0.16728 | 0.16728 | 0.16728 | 0.0 | 12.64 Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 4.72 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1491 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48808 ave 48808 max 48808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48808 Ave neighs/atom = 420.759 Neighbor list builds = 110 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 : 1669269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669269 -125.71287 -125.71287 -0.8885939 -36.380778 31.033652 2.6813446 -125.71287 0 1669300 -125.71288 -125.71288 -0.1045118 -0.11775479 -0.14198089 -0.053799738 -125.71288 0 1669400 -125.71288 -125.71288 -0.03259033 -0.070274051 -0.003087085 -0.024409853 -125.71288 0 1669500 -125.71288 -125.71288 0.0019505396 0.0059882258 -6.5264255e-06 -0.00013008047 -125.71288 0 1669600 -125.71288 -125.71288 0.002821049 -0.0074300798 0.0096685436 0.0062246831 -125.71288 0 1669700 -125.71288 -125.71288 -1.5971665e-05 -0.00018947044 0.00014118095 3.7449743e-07 -125.71288 0 1669800 -125.71288 -125.71288 -4.6100625e-08 -3.9756858e-08 -7.6361453e-08 -2.2183563e-08 -125.71288 0 1669813 -125.71288 -125.71288 4.6361221e-09 6.4580134e-09 3.8463874e-09 3.6039654e-09 -125.71288 0 Loop time of 0.988256 on 1 procs for 544 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 = -125.712873384 -125.712879067 -125.712879067 Force two-norm initial, final = 0.118109 3.3776e-11 Force max component initial, final = 0.0897085 1.59254e-11 Final line search alpha, max atom move = 1 1.59254e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81437 | 0.81437 | 0.81437 | 0.0 | 82.40 Neigh | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.25 Comm | 0.033953 | 0.033953 | 0.033953 | 0.0 | 3.44 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.07 Other | | 0.1366 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 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 : 1669813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669813 -125.68116 -125.68116 59.611699 -50.716288 47.249381 182.302 -125.68116 0 1669900 -125.68236 -125.68236 -8.6700555 -8.8472616 -6.5635259 -10.599379 -125.68236 0 1670000 -125.68237 -125.68237 0.077967009 0.4066019 0.069080745 -0.24178161 -125.68237 0 1670100 -125.68237 -125.68237 0.26451488 0.10119258 0.36085336 0.3314987 -125.68237 0 1670200 -125.68237 -125.68237 0.10885557 0.080721169 0.095895232 0.1499503 -125.68237 0 1670300 -125.68237 -125.68237 -0.0062389766 -0.0096838565 -0.0060791842 -0.0029538891 -125.68237 0 1670400 -125.68237 -125.68237 -0.00013634127 -0.0001496469 -0.00013153133 -0.00012784557 -125.68237 0 1670500 -125.68237 -125.68237 -5.0329411e-07 -5.0842788e-07 -5.6191932e-07 -4.3953514e-07 -125.68237 0 1670600 -125.68237 -125.68237 5.9597532e-09 5.783829e-09 7.6399052e-09 4.4555254e-09 -125.68237 0 1670700 -125.68237 -125.68237 1.0710846e-11 -3.2320058e-12 5.5178783e-10 -5.1642328e-10 -125.68237 0 1670758 -125.68237 -125.68237 2.6522649e-10 2.0969776e-09 -1.5585898e-10 -1.1454391e-09 -125.68237 0 Loop time of 1.77381 on 1 procs for 945 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 = -125.681163984 -125.682374342 -125.682374342 Force two-norm initial, final = 0.492123 6.14123e-12 Force max component initial, final = 0.449524 5.17232e-12 Final line search alpha, max atom move = 1 5.17232e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3691 | 1.3691 | 1.3691 | 0.0 | 77.18 Neigh | 0.094505 | 0.094505 | 0.094505 | 0.0 | 5.33 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 5.65 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.06 Other | | 0.2086 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 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 : 1670758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670758 -125.62715 -125.62715 109.01838 -52.968452 57.25287 322.77073 -125.62715 0 1670800 -125.6305 -125.6305 -51.658296 -86.031733 -35.394278 -33.548875 -125.6305 0 1670900 -125.63068 -125.63068 0.51319918 -3.3336368 1.7533949 3.1198394 -125.63068 0 1671000 -125.6307 -125.6307 0.019924474 0.0025228794 0.042097103 0.01515344 -125.6307 0 1671100 -125.6307 -125.6307 -0.018537418 -0.050635651 0.0087367113 -0.013713315 -125.6307 0 1671200 -125.6307 -125.6307 0.0038671065 -0.014519535 0.00023383582 0.025887019 -125.6307 0 1671300 -125.6307 -125.6307 0.0022346766 0.0027446251 -0.0011611902 0.0051205951 -125.6307 0 1671400 -125.6307 -125.6307 -8.8991855e-05 0.0019678691 -0.0033800062 0.0011451616 -125.6307 0 1671500 -125.6307 -125.6307 -1.1556591e-05 -7.0098489e-05 4.8273736e-05 -1.2845022e-05 -125.6307 0 1671600 -125.6307 -125.6307 -1.2420488e-06 -1.2811584e-06 -2.1273064e-06 -3.1768174e-07 -125.6307 0 1671644 -125.6307 -125.6307 3.4529187e-09 1.6865964e-09 3.9119274e-09 4.7602323e-09 -125.6307 0 Loop time of 1.4163 on 1 procs for 886 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 = -125.627148854 -125.630696037 -125.630696037 Force two-norm initial, final = 0.838899 1.91882e-11 Force max component initial, final = 0.79602 1.17389e-11 Final line search alpha, max atom move = 1 1.17389e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 76.71 Neigh | 0.12922 | 0.12922 | 0.12922 | 0.0 | 9.12 Comm | 0.055303 | 0.055303 | 0.055303 | 0.0 | 3.90 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.07 Other | | 0.1441 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671644 -125.56361 -125.56361 133.59542 -58.310245 61.794347 397.30217 -125.56361 0 1671700 -125.56859 -125.56859 -1.5273655 -2.0074905 0.34489222 -2.9194981 -125.56859 0 1671800 -125.56876 -125.56876 0.081481336 0.19603602 -0.10590412 0.15431211 -125.56876 0 1671900 -125.56876 -125.56876 -0.33897673 -0.46864611 -0.48271849 -0.065565601 -125.56876 0 1672000 -125.56876 -125.56876 0.091503453 0.93283632 -0.019787586 -0.63853837 -125.56876 0 1672100 -125.56876 -125.56876 0.017074715 0.013064288 0.027076845 0.011083012 -125.56876 0 1672200 -125.56876 -125.56876 0.013890759 0.00059889609 0.0095159468 0.031557433 -125.56876 0 1672300 -125.56876 -125.56876 0.01642803 -0.0065315172 0.023042502 0.032773104 -125.56876 0 1672400 -125.56876 -125.56876 -0.0011033715 -0.001179035 -0.0011133115 -0.0010177679 -125.56876 0 1672500 -125.56876 -125.56876 -6.3287175e-09 -1.8399601e-08 -1.3331651e-08 1.27451e-08 -125.56876 0 1672600 -125.56876 -125.56876 -1.3275732e-09 -1.0399574e-09 -1.0341065e-09 -1.9086557e-09 -125.56876 0 1672627 -125.56876 -125.56876 2.7245317e-09 2.9553986e-09 7.3243626e-09 -2.106166e-09 -125.56876 0 Loop time of 1.68865 on 1 procs for 983 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 = -125.563612108 -125.56876261 -125.56876261 Force two-norm initial, final = 1.02658 2.06111e-11 Force max component initial, final = 0.980112 1.80734e-11 Final line search alpha, max atom move = 1 1.80734e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 79.39 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 6.44 Comm | 0.060606 | 0.060606 | 0.060606 | 0.0 | 3.59 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.10 Other | | 0.1768 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 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 : 1672627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672627 -125.61207 -125.61207 -89.691062 -18.499689 8.0903672 -258.66387 -125.61207 0 1672700 -125.61451 -125.61451 -10.533145 1.3283509 -18.441523 -14.486264 -125.61451 0 1672800 -125.61461 -125.61461 0.8237937 1.4626423 -0.14294393 1.1516827 -125.61461 0 1672900 -125.61461 -125.61461 -0.20117396 -0.3214455 0.71720379 -0.99928018 -125.61461 0 1673000 -125.61462 -125.61462 0.081728731 0.19232748 0.10366347 -0.050804756 -125.61462 0 1673100 -125.61462 -125.61462 0.0053211035 0.04454498 0.0034608981 -0.032042568 -125.61462 0 1673200 -125.61462 -125.61462 0.0013328154 0.004398958 -0.00066113853 0.00026062677 -125.61462 0 1673300 -125.61462 -125.61462 0.00016609664 0.00016985193 0.00014088566 0.00018755234 -125.61462 0 1673400 -125.61462 -125.61462 -6.8450403e-08 6.8600386e-08 -1.2875234e-08 -2.6107636e-07 -125.61462 0 1673500 -125.61462 -125.61462 -1.1970977e-09 1.250618e-09 -1.9530974e-09 -2.8888136e-09 -125.61462 0 1673521 -125.61462 -125.61462 3.7419497e-09 5.4373857e-09 -3.8820985e-09 9.6705618e-09 -125.61462 0 Loop time of 1.49088 on 1 procs for 894 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 = -125.612074567 -125.614615183 -125.614615183 Force two-norm initial, final = 0.655997 2.93781e-11 Force max component initial, final = 0.638328 2.38659e-11 Final line search alpha, max atom move = 1 2.38659e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 74.78 Neigh | 0.16827 | 0.16827 | 0.16827 | 0.0 | 11.29 Comm | 0.060534 | 0.060534 | 0.060534 | 0.0 | 4.06 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.07 Other | | 0.146 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673521 -125.54896 -125.54896 132.34113 -62.46291 69.108815 390.37748 -125.54896 0 1673600 -125.55381 -125.55381 -12.078437 -18.195143 -14.823859 -3.2163072 -125.55381 0 1673700 -125.5539 -125.5539 -3.5428432 -0.70696316 -4.7730242 -5.1485422 -125.5539 0 1673800 -125.55391 -125.55391 0.55548606 0.22207347 0.42272324 1.0216615 -125.55391 0 1673900 -125.55391 -125.55391 -0.15953548 -0.17732906 -0.24946736 -0.051810024 -125.55391 0 1674000 -125.55391 -125.55391 -0.030045766 -0.039863385 -0.050272297 -1.6158251e-06 -125.55391 0 1674100 -125.55391 -125.55391 -0.026531802 -0.0031766676 -0.053026741 -0.023391999 -125.55391 0 1674200 -125.55391 -125.55391 -0.0032492185 -0.0049005126 -0.0069135976 0.0020664546 -125.55391 0 1674300 -125.55391 -125.55391 -1.3737457e-06 3.9624498e-06 -1.0397653e-05 2.3139664e-06 -125.55391 0 1674400 -125.55391 -125.55391 -1.6472074e-07 -3.1937344e-07 -1.8409811e-08 -1.5637897e-07 -125.55391 0 1674500 -125.55391 -125.55391 -1.3780362e-09 -2.2780283e-09 2.1255753e-09 -3.9816557e-09 -125.55391 0 1674549 -125.55391 -125.55391 -3.0387099e-09 -7.9497167e-09 -1.4060409e-09 2.3962798e-10 -125.55391 0 Loop time of 1.64419 on 1 procs for 1028 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 = -125.548963788 -125.553907622 -125.553907622 Force two-norm initial, final = 1.01375 2.52073e-11 Force max component initial, final = 0.963111 1.96226e-11 Final line search alpha, max atom move = 1 1.96226e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 78.46 Neigh | 0.11856 | 0.11856 | 0.11856 | 0.0 | 7.21 Comm | 0.06346 | 0.06346 | 0.06346 | 0.0 | 3.86 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.07 Other | | 0.1707 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1674549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674549 -125.49117 -125.49117 130.42873 -54.778125 61.283693 384.78063 -125.49117 0 1674600 -125.49564 -125.49564 23.846003 18.063362 38.949811 14.524835 -125.49564 0 1674700 -125.49581 -125.49581 -0.10494287 -0.61999369 0.57726987 -0.27210481 -125.49581 0 1674800 -125.49581 -125.49581 -0.23155593 -0.75048691 -0.23058196 0.28640109 -125.49581 0 1674900 -125.49581 -125.49581 0.0050121541 0.014312654 -0.0061643341 0.0068881424 -125.49581 0 1675000 -125.49581 -125.49581 0.0014014928 0.0012135326 0.0061697992 -0.0031788534 -125.49581 0 1675100 -125.49581 -125.49581 4.8937071e-06 -3.2809849e-05 9.0750573e-06 3.8415913e-05 -125.49581 0 1675200 -125.49581 -125.49581 4.9894661e-08 -1.7098965e-08 5.7366093e-07 -4.0687798e-07 -125.49581 0 1675279 -125.49581 -125.49581 5.6227217e-10 -1.1686621e-09 -2.3592143e-09 5.2146929e-09 -125.49581 0 Loop time of 1.28198 on 1 procs for 730 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.491174456 -125.495812173 -125.495812173 Force two-norm initial, final = 0.993359 2.91728e-11 Force max component initial, final = 0.949637 1.28693e-11 Final line search alpha, max atom move = 1 1.28693e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96138 | 0.96138 | 0.96138 | 0.0 | 74.99 Neigh | 0.14712 | 0.14712 | 0.14712 | 0.0 | 11.48 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 3.71 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.07 Other | | 0.1249 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 1675279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675279 -125.44065 -125.44065 113.80213 -49.216023 51.938502 338.6839 -125.44065 0 1675300 -125.44378 -125.44378 -5.0862019 2.0373291 13.906692 -31.202627 -125.44378 0 1675400 -125.4443 -125.4443 -1.5816353 -4.0656612 -1.7579836 1.078739 -125.4443 0 1675500 -125.44431 -125.44431 0.094675221 0.046698441 0.18149424 0.055832981 -125.44431 0 1675600 -125.44431 -125.44431 -0.15714222 -0.10699665 -0.20295185 -0.16147815 -125.44431 0 1675700 -125.44431 -125.44431 0.00034690643 0.00055226993 0.00037549321 0.00011295614 -125.44431 0 1675800 -125.44431 -125.44431 -1.4190107e-05 -1.8961517e-05 -8.4802121e-06 -1.5128593e-05 -125.44431 0 1675900 -125.44431 -125.44431 8.6405847e-08 -4.1822418e-08 6.2104475e-07 -3.2000479e-07 -125.44431 0 1675945 -125.44431 -125.44431 5.3824898e-08 2.040566e-08 7.1238309e-08 6.9830725e-08 -125.44431 0 Loop time of 1.64565 on 1 procs for 666 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 = -125.440649488 -125.44430784 -125.44430784 Force two-norm initial, final = 0.874426 2.60576e-10 Force max component initial, final = 0.836168 1.75927e-10 Final line search alpha, max atom move = 1 1.75927e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 77.23 Neigh | 0.18448 | 0.18448 | 0.18448 | 0.0 | 11.21 Comm | 0.05736 | 0.05736 | 0.05736 | 0.0 | 3.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.04 Other | | 0.132 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 Neighbor list builds = 120 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 : 1675945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675945 -125.39897 -125.39897 95.745215 -37.801035 41.931527 283.10515 -125.39897 0 1676000 -125.40143 -125.40143 -5.020527 -1.8841027 -9.6273738 -3.5501045 -125.40143 0 1676100 -125.40153 -125.40153 1.0876104 1.4330112 -0.31472358 2.1445434 -125.40153 0 1676200 -125.40153 -125.40153 -0.0711304 0.36342505 -0.035770499 -0.54104575 -125.40153 0 1676300 -125.40153 -125.40153 -0.093098268 -0.064798861 -0.056444836 -0.15805111 -125.40153 0 1676400 -125.40153 -125.40153 0.13817644 0.22116677 -0.12496306 0.3183256 -125.40153 0 1676500 -125.40153 -125.40153 -0.051953826 -0.047986333 -0.05497002 -0.052905124 -125.40153 0 1676600 -125.40153 -125.40153 -0.022732862 -0.010944804 -0.017102436 -0.040151346 -125.40153 0 1676700 -125.40153 -125.40153 0.00049798036 2.3516415e-05 0.0012329118 0.00023751285 -125.40153 0 1676800 -125.40153 -125.40153 4.9442195e-08 5.7503089e-07 1.1488973e-08 -4.3819328e-07 -125.40153 0 1676900 -125.40153 -125.40153 1.2070365e-08 1.9395572e-08 2.4240069e-08 -7.4245451e-09 -125.40153 0 1677000 -125.40153 -125.40153 -1.3249956e-08 -1.9713329e-08 -9.7259054e-08 7.7222515e-08 -125.40153 0 1677012 -125.40153 -125.40153 -2.4713985e-09 -3.3982666e-09 -3.669559e-09 -3.4636987e-10 -125.40153 0 Loop time of 1.92251 on 1 procs for 1067 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 = -125.398973278 -125.401532267 -125.401532267 Force two-norm initial, final = 0.729202 2.12113e-11 Force max component initial, final = 0.699175 9.06481e-12 Final line search alpha, max atom move = 1 9.06481e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 80.21 Neigh | 0.10054 | 0.10054 | 0.10054 | 0.0 | 5.23 Comm | 0.094095 | 0.094095 | 0.094095 | 0.0 | 4.89 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.06 Other | | 0.1844 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 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 : 1677012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677012 -125.36692 -125.36692 72.78567 -31.050549 31.115153 218.2924 -125.36692 0 1677100 -125.36843 -125.36843 3.1273768 1.3204899 1.3602564 6.701384 -125.36843 0 1677200 -125.36845 -125.36845 -0.47772976 -0.16803006 -0.48828108 -0.77687813 -125.36845 0 1677300 -125.36846 -125.36846 -0.29347109 -0.0012887153 -0.47524566 -0.40387889 -125.36846 0 1677400 -125.36846 -125.36846 -0.0054475955 -0.0024168729 -0.0042834182 -0.0096424954 -125.36846 0 1677500 -125.36846 -125.36846 -0.012846713 -0.00039627027 -0.038330488 0.0001866185 -125.36846 0 1677600 -125.36846 -125.36846 -0.0085596579 -0.012772369 -0.0058391743 -0.0070674307 -125.36846 0 1677700 -125.36846 -125.36846 -0.001671361 -0.0019120295 -0.0023536881 -0.00074836535 -125.36846 0 1677800 -125.36846 -125.36846 2.6788812e-06 -0.0003909265 2.7941769e-05 0.00037102138 -125.36846 0 1677900 -125.36846 -125.36846 -3.1930309e-07 1.9004751e-06 -3.7468709e-06 8.884866e-07 -125.36846 0 1677990 -125.36846 -125.36846 6.3408903e-10 2.3423011e-08 3.9140202e-09 -2.5434764e-08 -125.36846 0 Loop time of 1.72068 on 1 procs for 978 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 = -125.366918619 -125.368455146 -125.368455146 Force two-norm initial, final = 0.562471 1.65338e-10 Force max component initial, final = 0.539258 6.2832e-11 Final line search alpha, max atom move = 1 6.2832e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 81.10 Neigh | 0.10289 | 0.10289 | 0.10289 | 0.0 | 5.98 Comm | 0.055715 | 0.055715 | 0.055715 | 0.0 | 3.24 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.06 Other | | 0.1653 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 1677990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677990 -125.34478 -125.34478 50.167484 -23.100386 21.621227 151.98161 -125.34478 0 1678000 -125.34533 -125.34533 -47.179371 -42.946551 -116.88409 18.292528 -125.34533 0 1678100 -125.34552 -125.34552 -1.9166534 -0.27490474 -2.7161387 -2.7589167 -125.34552 0 1678200 -125.34553 -125.34553 -0.048285174 0.16436745 -0.177362 -0.13186097 -125.34553 0 1678300 -125.34553 -125.34553 0.094982892 0.030380594 0.2149772 0.039590882 -125.34553 0 1678400 -125.34553 -125.34553 -0.039607289 -0.01471818 -0.084039389 -0.020064298 -125.34553 0 1678500 -125.34553 -125.34553 -0.015949605 -0.011115995 -0.012216943 -0.024515879 -125.34553 0 1678600 -125.34553 -125.34553 -0.00092930144 -0.0011561209 -0.0015422614 -8.9521972e-05 -125.34553 0 1678677 -125.34553 -125.34553 0.00058529391 -0.0017768425 0.002119937 0.0014127873 -125.34553 0 Loop time of 1.16954 on 1 procs for 687 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 = -125.344781552 -125.345526755 -125.345526755 Force two-norm initial, final = 0.391976 7.7945e-06 Force max component initial, final = 0.375529 5.23883e-06 Final line search alpha, max atom move = 1 5.23883e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93509 | 0.93509 | 0.93509 | 0.0 | 79.95 Neigh | 0.05939 | 0.05939 | 0.05939 | 0.0 | 5.08 Comm | 0.054186 | 0.054186 | 0.054186 | 0.0 | 4.63 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.1199 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48670 ave 48670 max 48670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48670 Ave neighs/atom = 419.569 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 : 1678677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678677 -125.33269 -125.33269 27.862121 -9.5956575 11.151745 82.030274 -125.33269 0 1678700 -125.33289 -125.33289 1.710346 2.6145268 -0.13398485 2.650496 -125.33289 0 1678800 -125.33291 -125.33291 0.042497018 -0.31549568 0.22162442 0.22136231 -125.33291 0 1678900 -125.33292 -125.33292 0.011920304 0.12407511 -0.060560642 -0.02775356 -125.33292 0 1679000 -125.33292 -125.33292 0.029838984 0.0077591241 -0.043787553 0.12554538 -125.33292 0 1679100 -125.33292 -125.33292 0.015483624 0.005779697 -0.0059985455 0.04666972 -125.33292 0 1679200 -125.33292 -125.33292 0.013983986 0.016188578 0.031201728 -0.0054383503 -125.33292 0 1679300 -125.33292 -125.33292 0.005909963 0.0075249954 0.0080303307 0.0021745628 -125.33292 0 1679400 -125.33292 -125.33292 -0.0013660393 -0.0016391429 -0.0012348459 -0.0012241291 -125.33292 0 1679500 -125.33292 -125.33292 -6.3968104e-08 4.4475379e-07 1.9064598e-07 -8.2730408e-07 -125.33292 0 1679600 -125.33292 -125.33292 6.413221e-09 5.8828202e-09 6.6556092e-09 6.7012337e-09 -125.33292 0 1679666 -125.33292 -125.33292 -2.7722662e-09 -3.8624538e-09 -2.9953404e-09 -1.4590045e-09 -125.33292 0 Loop time of 2.31087 on 1 procs for 989 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 = -125.332688778 -125.332915078 -125.332915078 Force two-norm initial, final = 0.210635 1.38844e-11 Force max component initial, final = 0.202718 9.54602e-12 Final line search alpha, max atom move = 1 9.54602e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8221 | 1.8221 | 1.8221 | 0.0 | 78.85 Neigh | 0.11477 | 0.11477 | 0.11477 | 0.0 | 4.97 Comm | 0.099412 | 0.099412 | 0.099412 | 0.0 | 4.30 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.05 Other | | 0.2732 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48620 ave 48620 max 48620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48620 Ave neighs/atom = 419.138 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 : 1679666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679666 -125.3306 -125.3306 4.6890584 -3.3311279 2.0547915 15.343511 -125.3306 0 1679700 -125.33061 -125.33061 0.028581727 -1.1492638 1.0795817 0.15542732 -125.33061 0 1679800 -125.33061 -125.33061 0.011695869 -0.042036513 0.063816979 0.01330714 -125.33061 0 1679900 -125.33061 -125.33061 0.072015873 0.15391969 0.0064076102 0.05572032 -125.33061 0 1680000 -125.33061 -125.33061 -0.012375305 0.0097841556 -0.036575852 -0.010334219 -125.33061 0 1680082 -125.33061 -125.33061 0.00099910305 0.0022261747 -0.00034864056 0.001119775 -125.33061 0 Loop time of 0.941538 on 1 procs for 416 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 = -125.330602318 -125.330610346 -125.330610346 Force two-norm initial, final = 0.0399944 7.02752e-06 Force max component initial, final = 0.0379211 5.50203e-06 Final line search alpha, max atom move = 1 5.50203e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79914 | 0.79914 | 0.79914 | 0.0 | 84.88 Neigh | 0.017167 | 0.017167 | 0.017167 | 0.0 | 1.82 Comm | 0.044046 | 0.044046 | 0.044046 | 0.0 | 4.68 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.08063 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 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 : 1680082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680082 -125.33854 -125.33854 -17.546851 6.7436761 -7.2880111 -52.096219 -125.33854 0 1680100 -125.33861 -125.33861 0.070974057 0.9179962 0.56262954 -1.2677036 -125.33861 0 1680200 -125.33862 -125.33862 0.084293656 0.69780193 -0.12308712 -0.32183384 -125.33862 0 1680300 -125.33862 -125.33862 -0.11779864 -0.10280044 -0.26479444 0.014198953 -125.33862 0 1680400 -125.33862 -125.33862 0.059970257 0.025767063 0.11750128 0.036642426 -125.33862 0 1680500 -125.33862 -125.33862 0.00077412843 -0.0007425783 0.0013774455 0.001687518 -125.33862 0 1680600 -125.33862 -125.33862 4.6020609e-07 -0.00042302758 0.00014136033 0.00028304787 -125.33862 0 1680700 -125.33862 -125.33862 -6.5891701e-09 -4.0525013e-09 1.4877564e-08 -3.0592573e-08 -125.33862 0 1680800 -125.33862 -125.33862 -1.8964113e-09 -2.646023e-09 -2.8977348e-09 -1.45476e-10 -125.33862 0 1680848 -125.33862 -125.33862 -9.3799809e-10 -2.528798e-09 -6.3844683e-11 -2.213516e-10 -125.33862 0 Loop time of 1.09229 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.338536174 -125.33862435 -125.33862435 Force two-norm initial, final = 0.133765 6.97657e-12 Force max component initial, final = 0.128756 6.24956e-12 Final line search alpha, max atom move = 1 6.24956e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89828 | 0.89828 | 0.89828 | 0.0 | 82.24 Neigh | 0.038874 | 0.038874 | 0.038874 | 0.0 | 3.56 Comm | 0.041224 | 0.041224 | 0.041224 | 0.0 | 3.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.1129 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48641 ave 48641 max 48641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48641 Ave neighs/atom = 419.319 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 : 1680848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680848 -125.35647 -125.35647 -36.619589 18.998816 -15.571921 -113.28566 -125.35647 0 1680900 -125.35689 -125.35689 0.76387479 0.12222464 1.048105 1.1212947 -125.35689 0 1681000 -125.35691 -125.35691 0.12226974 -0.8840947 -0.17382189 1.4247258 -125.35691 0 1681100 -125.35691 -125.35691 0.013685059 0.0015300355 0.015162004 0.024363137 -125.35691 0 1681200 -125.35691 -125.35691 -0.0063945281 0.054121911 -0.10760107 0.034295574 -125.35691 0 1681300 -125.35691 -125.35691 0.0055152077 0.018479094 -0.003926836 0.0019933652 -125.35691 0 1681400 -125.35691 -125.35691 -0.0005276822 -5.5186866e-05 0.00032968758 -0.0018575473 -125.35691 0 1681500 -125.35691 -125.35691 -3.8949243e-06 -3.5065955e-06 -3.1707469e-06 -5.0074305e-06 -125.35691 0 1681600 -125.35691 -125.35691 -6.3677944e-08 -8.3067497e-07 -8.0624481e-07 1.4458859e-06 -125.35691 0 1681700 -125.35691 -125.35691 6.3411493e-10 2.0424076e-10 1.4239252e-09 2.7417885e-10 -125.35691 0 1681723 -125.35691 -125.35691 -4.2089089e-10 -1.3968045e-10 -4.1583004e-10 -7.0716218e-10 -125.35691 0 Loop time of 1.35513 on 1 procs for 875 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 = -125.356466164 -125.356913975 -125.356913975 Force two-norm initial, final = 0.292762 2.58967e-12 Force max component initial, final = 0.279971 1.74768e-12 Final line search alpha, max atom move = 1 1.74768e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 82.65 Neigh | 0.055159 | 0.055159 | 0.055159 | 0.0 | 4.07 Comm | 0.046153 | 0.046153 | 0.046153 | 0.0 | 3.41 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.1326 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48697 ave 48697 max 48697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48697 Ave neighs/atom = 419.802 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 : 1681723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681723 -125.38432 -125.38432 -58.072421 24.336761 -24.199178 -174.35485 -125.38432 0 1681800 -125.38535 -125.38535 -0.89781113 2.4388648 0.56477439 -5.6970726 -125.38535 0 1681900 -125.38539 -125.38539 0.34813954 -0.36894119 0.8472324 0.56612741 -125.38539 0 1682000 -125.3854 -125.3854 -0.41834674 -0.5011467 0.22900289 -0.98289642 -125.3854 0 1682100 -125.3854 -125.3854 0.024462518 0.02944429 0.022472996 0.021470268 -125.3854 0 1682200 -125.3854 -125.3854 -0.0040224572 0.0038065088 -0.018175761 0.002301881 -125.3854 0 1682300 -125.3854 -125.3854 -0.0010866242 -0.0014833155 -0.00043612734 -0.0013404298 -125.3854 0 1682363 -125.3854 -125.3854 3.5492405e-05 -9.4445585e-06 3.713188e-05 7.8789892e-05 -125.3854 0 Loop time of 1.57171 on 1 procs for 640 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 = -125.384319057 -125.385397815 -125.385397815 Force two-norm initial, final = 0.448836 5.06399e-07 Force max component initial, final = 0.430845 1.94698e-07 Final line search alpha, max atom move = 1 1.94698e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 73.43 Neigh | 0.18091 | 0.18091 | 0.18091 | 0.0 | 11.51 Comm | 0.043631 | 0.043631 | 0.043631 | 0.0 | 2.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.1922 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 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 : 1682363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682363 -125.42193 -125.42193 -76.597603 31.293815 -31.821881 -229.26474 -125.42193 0 1682400 -125.42372 -125.42372 -1.9192937 -7.3795652 1.4274215 0.19426257 -125.42372 0 1682500 -125.42385 -125.42385 -1.679178 -2.7470705 -2.5572339 0.26677029 -125.42385 0 1682600 -125.42385 -125.42385 0.07736925 -0.15823078 0.59550462 -0.20516609 -125.42385 0 1682700 -125.42385 -125.42385 -0.044830801 -0.040858932 -0.019759201 -0.07387427 -125.42385 0 1682800 -125.42385 -125.42385 0.00035538088 0.00044920228 0.00040443799 0.00021250237 -125.42385 0 1682900 -125.42385 -125.42385 -6.0588032e-10 3.0031395e-08 -4.9983996e-08 1.8134961e-08 -125.42385 0 1683000 -125.42385 -125.42385 -2.4408294e-08 -3.4984351e-08 -2.1754193e-08 -1.6486339e-08 -125.42385 0 1683029 -125.42385 -125.42385 5.303644e-09 1.5459883e-08 -1.5509879e-08 1.5960928e-08 -125.42385 0 Loop time of 1.48864 on 1 procs for 666 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 = -125.421927159 -125.423847423 -125.423847423 Force two-norm initial, final = 0.590113 6.7123e-11 Force max component initial, final = 0.566426 3.9434e-11 Final line search alpha, max atom move = 1 3.9434e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1147 | 1.1147 | 1.1147 | 0.0 | 74.88 Neigh | 0.16736 | 0.16736 | 0.16736 | 0.0 | 11.24 Comm | 0.056347 | 0.056347 | 0.056347 | 0.0 | 3.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.1493 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48721 ave 48721 max 48721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48721 Ave neighs/atom = 420.009 Neighbor list builds = 94 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 : 1683029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683029 -125.46869 -125.46869 -93.421428 38.960279 -39.914191 -279.31037 -125.46869 0 1683100 -125.47151 -125.47151 2.0534134 20.578575 -15.234004 0.81566925 -125.47151 0 1683200 -125.47159 -125.47159 -0.94344131 -1.8015227 -1.1804881 0.15168692 -125.47159 0 1683300 -125.47159 -125.47159 0.026690955 0.08701196 -0.17415681 0.16721771 -125.47159 0 1683400 -125.47159 -125.47159 -0.064057986 -0.8420481 0.045856745 0.6040174 -125.47159 0 1683500 -125.47159 -125.47159 -0.01431516 -0.051833481 0.018533683 -0.009645681 -125.47159 0 1683588 -125.47159 -125.47159 -0.0010801955 -0.0023097812 1.2950426e-05 -0.00094375568 -125.47159 0 Loop time of 1.01113 on 1 procs for 559 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 = -125.468694527 -125.471591455 -125.471591455 Force two-norm initial, final = 0.71951 8.89619e-06 Force max component initial, final = 0.689899 5.70311e-06 Final line search alpha, max atom move = 1 5.70311e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76953 | 0.76953 | 0.76953 | 0.0 | 76.11 Neigh | 0.11389 | 0.11389 | 0.11389 | 0.0 | 11.26 Comm | 0.037023 | 0.037023 | 0.037023 | 0.0 | 3.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.08994 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 110 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 : 1683588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683588 -125.52325 -125.52325 -106.67994 46.644639 -48.756968 -317.9275 -125.52325 0 1683600 -125.52636 -125.52636 -30.03453 -38.337158 -37.447188 -14.319245 -125.52636 0 1683700 -125.52706 -125.52706 5.4351131 1.6324624 20.163033 -5.4901557 -125.52706 0 1683800 -125.52708 -125.52708 0.021712022 -0.56842612 0.22501441 0.40854778 -125.52708 0 1683900 -125.52708 -125.52708 0.058223354 0.75612973 -0.37561435 -0.20584532 -125.52708 0 1684000 -125.52708 -125.52708 0.074503065 0.0013390295 0.093005214 0.12916495 -125.52708 0 1684100 -125.52708 -125.52708 0.02523419 0.032462309 0.069746132 -0.026505872 -125.52708 0 1684200 -125.52708 -125.52708 0.0056148613 0.0062483621 0.0003938403 0.010202381 -125.52708 0 1684300 -125.52708 -125.52708 0.00010574817 0.00083662136 0.00021820712 -0.00073758396 -125.52708 0 1684318 -125.52708 -125.52708 5.1635553e-06 5.632557e-06 1.0273028e-05 -4.1491903e-07 -125.52708 0 Loop time of 1.3432 on 1 procs for 730 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 = -125.523247351 -125.527077244 -125.527077244 Force two-norm initial, final = 0.820943 4.33099e-07 Force max component initial, final = 0.785048 7.83621e-08 Final line search alpha, max atom move = 1 7.83621e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 77.25 Neigh | 0.10099 | 0.10099 | 0.10099 | 0.0 | 7.52 Comm | 0.044582 | 0.044582 | 0.044582 | 0.0 | 3.32 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.1589 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48761 ave 48761 max 48761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48761 Ave neighs/atom = 420.353 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684318 -125.58291 -125.58291 -117.30732 49.290382 -57.002455 -344.20988 -125.58291 0 1684400 -125.58723 -125.58723 0.63366375 -18.424502 18.653491 1.6720025 -125.58723 0 1684500 -125.58737 -125.58737 -0.16415331 -0.48803527 0.32333519 -0.32775984 -125.58737 0 1684600 -125.58737 -125.58737 -0.10926956 -0.022381278 -0.017902132 -0.28752527 -125.58737 0 1684700 -125.58737 -125.58737 0.011119408 0.08706668 0.084016189 -0.13772464 -125.58737 0 1684789 -125.58737 -125.58737 0.0043496995 0.0012825031 0.0052280825 0.006538513 -125.58737 0 Loop time of 1.13534 on 1 procs for 471 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 = -125.582905331 -125.587374441 -125.587374441 Force two-norm initial, final = 0.889436 2.98639e-05 Force max component initial, final = 0.84966 1.61407e-05 Final line search alpha, max atom move = 1 1.61407e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86098 | 0.86098 | 0.86098 | 0.0 | 75.83 Neigh | 0.14805 | 0.14805 | 0.14805 | 0.0 | 13.04 Comm | 0.049244 | 0.049244 | 0.049244 | 0.0 | 4.34 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.07641 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48746 ave 48746 max 48746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48746 Ave neighs/atom = 420.224 Neighbor list builds = 130 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 : 1684789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684789 -125.64269 -125.64269 -112.01295 55.373285 -61.096243 -330.3159 -125.64269 0 1684800 -125.64612 -125.64612 117.24555 123.15887 143.58351 84.99426 -125.64612 0 1684900 -125.64692 -125.64692 0.097214129 7.6854781 2.9042336 -10.298069 -125.64692 0 1685000 -125.64697 -125.64697 -0.8910226 -0.49370245 -1.0589777 -1.1203876 -125.64697 0 1685100 -125.64697 -125.64697 -0.67255652 -0.47969032 -0.61436765 -0.9236116 -125.64697 0 1685200 -125.64697 -125.64697 0.00040221613 0.0022455074 0.0023393363 -0.0033781953 -125.64697 0 1685300 -125.64697 -125.64697 -0.00028754924 0.0010025969 -0.0036660306 0.001800786 -125.64697 0 1685400 -125.64697 -125.64697 -5.8042217e-06 3.0882064e-06 6.1185092e-06 -2.6619381e-05 -125.64697 0 1685500 -125.64697 -125.64697 1.5224333e-07 1.9073608e-07 1.172389e-07 1.48755e-07 -125.64697 0 1685600 -125.64697 -125.64697 1.9552747e-08 3.7991125e-08 3.3752604e-09 1.7291856e-08 -125.64697 0 1685606 -125.64697 -125.64697 5.9893514e-10 2.3920725e-09 -4.3491936e-10 -1.6034774e-10 -125.64697 0 Loop time of 1.35562 on 1 procs for 817 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 = -125.642690074 -125.646971209 -125.646971209 Force two-norm initial, final = 0.859803 9.29336e-12 Force max component initial, final = 0.815068 5.89963e-12 Final line search alpha, max atom move = 1 5.89963e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 75.41 Neigh | 0.14692 | 0.14692 | 0.14692 | 0.0 | 10.84 Comm | 0.055979 | 0.055979 | 0.055979 | 0.0 | 4.13 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.07 Other | | 0.1293 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48807 ave 48807 max 48807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48807 Ave neighs/atom = 420.75 Neighbor list builds = 139 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685606 -125.69435 -125.69435 -96.784413 55.799475 -62.607595 -283.54512 -125.69435 0 1685700 -125.69745 -125.69745 7.8116649 10.092003 -2.257247 15.600239 -125.69745 0 1685800 -125.69746 -125.69746 0.073560681 0.28260704 0.28739603 -0.34932103 -125.69746 0 1685900 -125.69746 -125.69746 -0.017117518 0.14992819 -0.88946652 0.68818578 -125.69746 0 1686000 -125.69746 -125.69746 -0.02503499 0.002655555 -0.082257837 0.0044973132 -125.69746 0 1686100 -125.69746 -125.69746 0.0096078625 0.0065981274 0.014274622 0.0079508385 -125.69746 0 1686200 -125.69746 -125.69746 0.00019951199 -0.00086582409 0.0020655818 -0.00060122174 -125.69746 0 1686300 -125.69746 -125.69746 -0.00021183373 -0.00047615363 -0.00057522207 0.00041587453 -125.69746 0 1686400 -125.69746 -125.69746 4.0171029e-08 7.7258007e-08 1.9213427e-09 4.1333736e-08 -125.69746 0 1686500 -125.69746 -125.69746 -1.863968e-09 2.9458856e-09 -8.7087046e-09 1.7091506e-10 -125.69746 0 1686587 -125.69746 -125.69746 3.9669918e-10 9.0453969e-10 1.5709534e-09 -1.2853955e-09 -125.69746 0 Loop time of 1.83632 on 1 procs for 981 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 = -125.694349317 -125.697462353 -125.697462353 Force two-norm initial, final = 0.746009 5.86026e-12 Force max component initial, final = 0.699423 3.8744e-12 Final line search alpha, max atom move = 1 3.8744e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 80.86 Neigh | 0.081971 | 0.081971 | 0.081971 | 0.0 | 4.46 Comm | 0.057575 | 0.057575 | 0.057575 | 0.0 | 3.14 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.01247 | 0.01247 | 0.01247 | 0.0 | 0.68 Other | | 0.1993 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1686587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686587 -125.72691 -125.72691 -57.904261 56.683754 -57.473102 -172.92343 -125.72691 0 1686600 -125.72788 -125.72788 6.424914 5.1908233 7.0323565 7.0515621 -125.72788 0 1686700 -125.72809 -125.72809 0.57947926 -0.17981709 1.4000022 0.51825269 -125.72809 0 1686800 -125.72809 -125.72809 -0.27680777 -0.39793758 -0.35547401 -0.077011726 -125.72809 0 1686900 -125.72809 -125.72809 0.14835913 -0.16801419 0.07950684 0.53358474 -125.72809 0 1687000 -125.72809 -125.72809 -0.066068138 -0.05403354 -0.073764745 -0.070406129 -125.72809 0 1687100 -125.72809 -125.72809 -0.063832052 -0.067543964 -0.058105523 -0.06584667 -125.72809 0 1687200 -125.72809 -125.72809 -0.061201757 -0.068507636 -0.028754906 -0.086342729 -125.72809 0 1687300 -125.72809 -125.72809 0.068682667 0.13272714 0.083504661 -0.0101838 -125.72809 0 1687400 -125.72809 -125.72809 -0.00065838618 -0.0013794828 0.00091635826 -0.001512034 -125.72809 0 1687500 -125.72809 -125.72809 -2.8245326e-06 -2.8158025e-05 -7.9482056e-06 2.7632633e-05 -125.72809 0 1687503 -125.72809 -125.72809 7.7336724e-06 4.2793305e-05 -5.3536806e-05 3.3944518e-05 -125.72809 0 Loop time of 1.76691 on 1 procs for 916 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 = -125.726912976 -125.728093494 -125.728093494 Force two-norm initial, final = 0.480638 1.90392e-07 Force max component initial, final = 0.42643 1.32015e-07 Final line search alpha, max atom move = 1 1.32015e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 79.65 Neigh | 0.099843 | 0.099843 | 0.099843 | 0.0 | 5.65 Comm | 0.056589 | 0.056589 | 0.056589 | 0.0 | 3.20 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.06 Other | | 0.2018 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1687503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687503 -125.72914 -125.72914 -1.8976438 51.120109 -47.134047 -9.6789925 -125.72914 0 1687600 -125.72915 -125.72915 -0.023556212 -0.28406749 0.39858308 -0.18518422 -125.72915 0 1687700 -125.72915 -125.72915 -0.1060699 0.025515352 -0.17131641 -0.17240865 -125.72915 0 1687800 -125.72915 -125.72915 -0.13776137 -0.23674162 0.023357055 -0.19989954 -125.72915 0 1687900 -125.72915 -125.72915 0.014995232 0.057286356 0.031801284 -0.044101943 -125.72915 0 1688000 -125.72915 -125.72915 -0.0013458806 -0.0018511768 -0.0016724027 -0.00051406219 -125.72915 0 1688100 -125.72915 -125.72915 1.8539011e-05 -2.1890614e-06 -2.8475667e-05 8.6281761e-05 -125.72915 0 1688194 -125.72915 -125.72915 2.1509406e-05 2.1143271e-05 2.3307438e-05 2.0077511e-05 -125.72915 0 Loop time of 1.09911 on 1 procs for 691 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 = -125.729136563 -125.729151707 -125.729151707 Force two-norm initial, final = 0.173178 1.11433e-07 Force max component initial, final = 0.126042 5.74719e-08 Final line search alpha, max atom move = 1 5.74719e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91475 | 0.91475 | 0.91475 | 0.0 | 83.23 Neigh | 0.008256 | 0.008256 | 0.008256 | 0.0 | 0.75 Comm | 0.053005 | 0.053005 | 0.053005 | 0.0 | 4.82 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.1222 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1688194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688194 -125.69609 -125.69609 66.962146 41.971842 -29.638689 188.55329 -125.69609 0 1688200 -125.69691 -125.69691 -42.390776 -25.229311 -90.485437 -11.457582 -125.69691 0 1688300 -125.69732 -125.69732 -4.3928832 -10.140177 3.6286597 -6.6671318 -125.69732 0 1688400 -125.69734 -125.69734 -0.087220681 -0.15292318 -0.14068501 0.03194615 -125.69734 0 1688500 -125.69734 -125.69734 -0.14837957 -0.061268113 -0.16597462 -0.21789599 -125.69734 0 1688600 -125.69734 -125.69734 0.016175172 0.013008308 -0.00079066314 0.036307871 -125.69734 0 1688700 -125.69734 -125.69734 0.029261627 -0.025905395 0.041491988 0.072198288 -125.69734 0 1688800 -125.69734 -125.69734 0.0031163466 0.0042222092 0.0065014121 -0.0013745815 -125.69734 0 1688900 -125.69734 -125.69734 0.0027194799 0.0026473598 0.0025814362 0.0029296437 -125.69734 0 1689000 -125.69734 -125.69734 -8.5873022e-07 3.7360651e-05 -3.5615942e-05 -4.3208993e-06 -125.69734 0 1689100 -125.69734 -125.69734 -6.4368457e-09 3.6353849e-07 -4.9367768e-07 1.1082865e-07 -125.69734 0 1689127 -125.69734 -125.69734 4.1348037e-09 1.7827773e-08 -1.7106464e-08 1.1683103e-08 -125.69734 0 Loop time of 1.65379 on 1 procs for 933 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 = -125.696090835 -125.697336262 -125.697336262 Force two-norm initial, final = 0.493389 8.68649e-11 Force max component initial, final = 0.464896 4.39632e-11 Final line search alpha, max atom move = 1 4.39632e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 78.34 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 6.67 Comm | 0.056145 | 0.056145 | 0.056145 | 0.0 | 3.39 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.06 Other | | 0.1904 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1689127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689127 -125.6334 -125.6334 128.35946 25.896677 -9.4652297 368.64694 -125.6334 0 1689200 -125.6379 -125.6379 -6.8037768 -2.1277561 -11.173099 -7.1104753 -125.6379 0 1689300 -125.63795 -125.63795 0.11131826 0.14846731 0.0067798337 0.17870764 -125.63795 0 1689400 -125.63795 -125.63795 -0.081956434 0.0083436133 -0.19870001 -0.055512899 -125.63795 0 1689500 -125.63795 -125.63795 -0.0027191927 -0.019932263 -0.013957286 0.025731971 -125.63795 0 1689600 -125.63795 -125.63795 -0.053318019 -0.051828887 -0.063877784 -0.044247384 -125.63795 0 1689700 -125.63795 -125.63795 -0.0057379111 -0.02392865 -0.0081130506 0.014827967 -125.63795 0 1689800 -125.63795 -125.63795 0.050616659 0.071613208 0.031270704 0.048966063 -125.63795 0 1689900 -125.63795 -125.63795 -0.010717781 -0.048642373 -0.0069347594 0.02342379 -125.63795 0 1690000 -125.63795 -125.63795 -2.8774187e-05 -0.000129878 4.4326089e-05 -7.7065424e-07 -125.63795 0 1690100 -125.63795 -125.63795 -0.00015728629 -0.00020478177 -0.00021971118 -4.7365913e-05 -125.63795 0 1690200 -125.63795 -125.63795 1.493569e-07 1.5480204e-07 1.4820806e-07 1.450606e-07 -125.63795 0 1690300 -125.63795 -125.63795 -4.9699335e-12 -2.3650976e-09 3.0399593e-09 -6.897715e-10 -125.63795 0 1690400 -125.63795 -125.63795 -1.4782496e-09 -4.3459784e-09 5.8156599e-11 -1.4692709e-10 -125.63795 0 1690431 -125.63795 -125.63795 -1.9863566e-10 2.3336323e-09 -3.3587579e-09 4.2921871e-10 -125.63795 0 Loop time of 2.79537 on 1 procs for 1304 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 = -125.633401091 -125.637951597 -125.637951597 Force two-norm initial, final = 0.935073 1.08238e-11 Force max component initial, final = 0.90909 8.28547e-12 Final line search alpha, max atom move = 1 8.28547e-12 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2844 | 2.2844 | 2.2844 | 0.0 | 81.72 Neigh | 0.14542 | 0.14542 | 0.14542 | 0.0 | 5.20 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 4.56 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.05 Other | | 0.2363 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 1690431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690431 -125.55397 -125.55397 169.23351 4.9361729 5.8622877 496.90206 -125.55397 0 1690500 -125.56161 -125.56161 8.522369 10.548481 34.310606 -19.291981 -125.56161 0 1690600 -125.5618 -125.5618 -0.66546608 -1.2942856 -0.42110706 -0.28100564 -125.5618 0 1690700 -125.56181 -125.56181 0.026230424 0.072240809 -0.019243748 0.025694213 -125.56181 0 1690800 -125.56181 -125.56181 0.5442805 1.0458152 0.35774384 0.22928249 -125.56181 0 1690900 -125.56181 -125.56181 0.06158784 0.029575701 0.12726202 0.0279258 -125.56181 0 1691000 -125.56181 -125.56181 0.067322098 0.036648408 0.060137989 0.1051799 -125.56181 0 1691100 -125.56181 -125.56181 0.033322538 0.064103243 0.0081806043 0.027683766 -125.56181 0 1691200 -125.56181 -125.56181 0.0017148394 0.0020366122 0.0021316265 0.00097627965 -125.56181 0 1691300 -125.56181 -125.56181 -2.8149735e-06 -9.0714901e-07 -2.0848834e-06 -5.4528882e-06 -125.56181 0 1691400 -125.56181 -125.56181 -1.827731e-07 2.9335742e-07 -8.6773204e-07 2.6055306e-08 -125.56181 0 1691473 -125.56181 -125.56181 -3.6984055e-09 -4.4399978e-09 -2.2635633e-09 -4.3916554e-09 -125.56181 0 Loop time of 1.69847 on 1 procs for 1042 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 = -125.553969125 -125.56180782 -125.56180782 Force two-norm initial, final = 1.25672 1.91972e-11 Force max component initial, final = 1.22577 1.09589e-11 Final line search alpha, max atom move = 1 1.09589e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 78.62 Neigh | 0.1437 | 0.1437 | 0.1437 | 0.0 | 8.46 Comm | 0.062107 | 0.062107 | 0.062107 | 0.0 | 3.66 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.07 Other | | 0.156 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 153 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 : 1691473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691473 -125.47027 -125.47027 184.87425 -11.991721 14.573203 552.04126 -125.47027 0 1691500 -125.47886 -125.47886 13.701062 13.708766 16.669775 10.724646 -125.47886 0 1691600 -125.47965 -125.47965 2.3949465 3.5276365 0.92302294 2.73418 -125.47965 0 1691700 -125.47967 -125.47967 -0.070412857 -0.084796198 0.19839338 -0.32483575 -125.47967 0 1691800 -125.47967 -125.47967 -0.20349501 -0.78176046 -0.026216942 0.19749237 -125.47967 0 1691900 -125.47967 -125.47967 -0.51096072 -0.87767867 -0.37593613 -0.27926736 -125.47967 0 1692000 -125.47967 -125.47967 -0.041442716 -0.024791817 -0.087804323 -0.011732007 -125.47967 0 1692100 -125.47967 -125.47967 -0.033729673 -0.046329453 -0.088699377 0.033839811 -125.47967 0 1692200 -125.47967 -125.47967 -0.010310691 -0.011573687 -0.0062611383 -0.013097248 -125.47967 0 1692300 -125.47967 -125.47967 4.5746275e-05 5.557669e-05 7.169e-05 9.9721359e-06 -125.47967 0 1692400 -125.47967 -125.47967 1.3209185e-07 1.6945039e-07 4.1561095e-08 1.8526407e-07 -125.47967 0 1692481 -125.47967 -125.47967 -2.9999009e-10 -5.051728e-10 -4.3739341e-10 4.2595937e-11 -125.47967 0 Loop time of 1.4887 on 1 procs for 1008 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 = -125.470265437 -125.479673569 -125.479673569 Force two-norm initial, final = 1.39689 2.68271e-12 Force max component initial, final = 1.3624 1.2475e-12 Final line search alpha, max atom move = 1 1.2475e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 77.83 Neigh | 0.12673 | 0.12673 | 0.12673 | 0.0 | 8.51 Comm | 0.056922 | 0.056922 | 0.056922 | 0.0 | 3.82 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.07 Other | | 0.1451 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 126 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 : 1692481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692481 -125.38999 -125.38999 183.91231 -22.121964 18.713019 555.14587 -125.38999 0 1692500 -125.39795 -125.39795 -13.016998 -24.786001 -16.485481 2.2204882 -125.39795 0 1692600 -125.39927 -125.39927 -1.1386022 -1.9688947 -0.59963644 -0.84727535 -125.39927 0 1692700 -125.3993 -125.3993 0.55544031 1.4350652 -1.5125365 1.7437922 -125.3993 0 1692800 -125.3993 -125.3993 0.022169864 -0.098561737 -0.026961858 0.19203319 -125.3993 0 1692900 -125.3993 -125.3993 -0.031436687 -0.12926476 0.020158886 0.014795817 -125.3993 0 1693000 -125.3993 -125.3993 0.010148444 -0.015080725 0.0046610011 0.040865056 -125.3993 0 1693100 -125.3993 -125.3993 0.0080934019 0.01367185 0.044278328 -0.033669972 -125.3993 0 1693200 -125.3993 -125.3993 -6.5035194e-05 0.0041727446 -0.0027861995 -0.0015816507 -125.3993 0 1693300 -125.3993 -125.3993 2.9164411e-05 0.00028514011 3.9989044e-05 -0.00023763593 -125.3993 0 1693312 -125.3993 -125.3993 1.495428e-06 1.4782806e-05 -1.132884e-05 1.0323184e-06 -125.3993 0 Loop time of 1.17676 on 1 procs for 831 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 = -125.389993326 -125.399301798 -125.399301798 Force two-norm initial, final = 1.40549 1.18081e-07 Force max component initial, final = 1.37073 3.65233e-08 Final line search alpha, max atom move = 1 3.65233e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90719 | 0.90719 | 0.90719 | 0.0 | 77.09 Neigh | 0.11352 | 0.11352 | 0.11352 | 0.0 | 9.65 Comm | 0.045906 | 0.045906 | 0.045906 | 0.0 | 3.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.1092 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 126 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 : 1693312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693312 -125.31728 -125.31728 170.6169 -28.877072 20.228269 520.49951 -125.31728 0 1693400 -125.32532 -125.32532 2.5174591 2.0301362 0.57999174 4.9422492 -125.32532 0 1693500 -125.32541 -125.32541 0.97245286 0.92572695 1.3921432 0.59948838 -125.32541 0 1693600 -125.32541 -125.32541 -0.17167798 -0.33150167 -0.11284111 -0.07069117 -125.32541 0 1693700 -125.32541 -125.32541 -0.003823509 0.0011902721 0.011810713 -0.024471512 -125.32541 0 1693800 -125.32541 -125.32541 -9.6469832e-05 -0.00091231554 -0.00024213311 0.00086503915 -125.32541 0 1693833 -125.32541 -125.32541 0.00042839889 0.00039955296 -0.0003879437 0.0012735874 -125.32541 0 Loop time of 0.878239 on 1 procs for 521 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 = -125.317276137 -125.325410337 -125.325410337 Force two-norm initial, final = 1.31877 3.45245e-06 Force max component initial, final = 1.28583 3.14615e-06 Final line search alpha, max atom move = 1 3.14615e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61804 | 0.61804 | 0.61804 | 0.0 | 70.37 Neigh | 0.13342 | 0.13342 | 0.13342 | 0.0 | 15.19 Comm | 0.05201 | 0.05201 | 0.05201 | 0.0 | 5.92 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.12 Other | | 0.07357 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693833 -125.2541 -125.2541 151.19107 -31.424125 17.868677 467.12867 -125.2541 0 1693900 -125.26032 -125.26032 1.935322 -10.9582 2.0744081 14.689758 -125.26032 0 1694000 -125.26056 -125.26056 1.8614026 6.0854772 -6.3643186 5.8630492 -125.26056 0 1694100 -125.26058 -125.26058 -0.0029136 0.0047877394 0.10117358 -0.11470211 -125.26058 0 1694200 -125.26058 -125.26058 0.035231791 -0.035925176 0.042186746 0.099433804 -125.26058 0 1694300 -125.26058 -125.26058 -0.020011383 -0.033892638 -0.0046246414 -0.021516869 -125.26058 0 1694400 -125.26058 -125.26058 0.00016494779 8.5855237e-06 0.00097937146 -0.00049311361 -125.26058 0 1694500 -125.26058 -125.26058 -6.6226265e-06 -5.5952815e-06 5.810946e-07 -1.4853693e-05 -125.26058 0 1694600 -125.26058 -125.26058 3.5490421e-06 3.8567188e-06 3.6360601e-06 3.1543472e-06 -125.26058 0 1694697 -125.26058 -125.26058 9.8730455e-10 1.5144433e-09 7.9858825e-11 1.3676115e-09 -125.26058 0 Loop time of 1.68129 on 1 procs for 864 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 = -125.25409958 -125.260578005 -125.260578005 Force two-norm initial, final = 1.18389 6.27984e-12 Force max component initial, final = 1.15455 3.74503e-12 Final line search alpha, max atom move = 1 3.74503e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2854 | 1.2854 | 1.2854 | 0.0 | 76.45 Neigh | 0.145 | 0.145 | 0.145 | 0.0 | 8.62 Comm | 0.064931 | 0.064931 | 0.064931 | 0.0 | 3.86 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.015307 | 0.015307 | 0.015307 | 0.0 | 0.91 Other | | 0.1705 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694697 -125.20094 -125.20094 125.7708 -33.430901 15.846662 394.89665 -125.20094 0 1694700 -125.20134 -125.20134 97.627953 52.880664 37.539458 202.46374 -125.20134 0 1694800 -125.20563 -125.20563 2.7465435 13.24781 24.070093 -29.078273 -125.20563 0 1694900 -125.20566 -125.20566 0.66843162 1.8036609 -0.97095802 1.172592 -125.20566 0 1695000 -125.20567 -125.20567 0.064316199 0.95130207 0.29298854 -1.051342 -125.20567 0 1695100 -125.20567 -125.20567 -0.11423274 -0.21135421 -0.0017200945 -0.12962392 -125.20567 0 1695200 -125.20567 -125.20567 0.032040566 -0.025317559 0.053706091 0.067733167 -125.20567 0 1695300 -125.20567 -125.20567 -0.026836663 -0.17009879 -0.086392613 0.17598141 -125.20567 0 1695400 -125.20567 -125.20567 -0.0069752252 -0.0012404934 -0.035786227 0.016101045 -125.20567 0 1695500 -125.20567 -125.20567 0.026961644 0.027191467 0.025557406 0.02813606 -125.20567 0 1695600 -125.20567 -125.20567 -0.0002668429 -0.00016959783 -0.0003562062 -0.00027472468 -125.20567 0 1695700 -125.20567 -125.20567 8.7497676e-05 -9.8908035e-05 0.0002060537 0.00015534736 -125.20567 0 1695787 -125.20567 -125.20567 4.7507952e-05 4.9248054e-05 4.7869774e-05 4.5406029e-05 -125.20567 0 Loop time of 2.20516 on 1 procs for 1090 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 = -125.200941296 -125.205667668 -125.205667668 Force two-norm initial, final = 1.00258 2.03904e-07 Force max component initial, final = 0.976464 1.2183e-07 Final line search alpha, max atom move = 1 1.2183e-07 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6401 | 1.6401 | 1.6401 | 0.0 | 74.37 Neigh | 0.23371 | 0.23371 | 0.23371 | 0.0 | 10.60 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 5.05 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.06 Other | | 0.2183 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695787 -125.15762 -125.15762 102.64356 -30.076015 14.045886 323.96081 -125.15762 0 1695800 -125.1602 -125.1602 8.9982693 18.028847 8.4974497 0.46851121 -125.1602 0 1695900 -125.1608 -125.1608 -0.46815406 -0.65936601 -0.68656369 -0.058532475 -125.1608 0 1696000 -125.16083 -125.16083 0.6910632 0.20111323 0.45233831 1.4197381 -125.16083 0 1696100 -125.16083 -125.16083 -0.017611441 0.044638636 -0.080662801 -0.016810157 -125.16083 0 1696200 -125.16083 -125.16083 -0.003639759 -0.010268795 0.012533522 -0.013184005 -125.16083 0 1696300 -125.16083 -125.16083 -0.00012800606 -0.00023371431 0.00016023076 -0.00031053462 -125.16083 0 1696400 -125.16083 -125.16083 -2.7773839e-06 -3.9259817e-06 -5.5576049e-06 1.1514348e-06 -125.16083 0 1696500 -125.16083 -125.16083 5.9952869e-08 -1.1120252e-06 1.5051449e-05 -1.3759565e-05 -125.16083 0 1696600 -125.16083 -125.16083 1.088407e-08 -3.2663731e-08 8.6634616e-09 5.665248e-08 -125.16083 0 1696651 -125.16083 -125.16083 2.0013545e-09 4.2017608e-09 6.3398714e-09 -4.5375686e-09 -125.16083 0 Loop time of 2.01582 on 1 procs for 864 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 = -125.157620494 -125.160831107 -125.160831107 Force two-norm initial, final = 0.823167 2.2003e-11 Force max component initial, final = 0.801372 1.56873e-11 Final line search alpha, max atom move = 1 1.56873e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 82.08 Neigh | 0.11936 | 0.11936 | 0.11936 | 0.0 | 5.92 Comm | 0.072668 | 0.072668 | 0.072668 | 0.0 | 3.60 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.05 Other | | 0.168 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 109 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 : 1696651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696651 -125.12391 -125.12391 80.657972 -22.747052 10.545711 254.17526 -125.12391 0 1696700 -125.12578 -125.12578 6.4979338 -9.6038156 14.986243 14.111374 -125.12578 0 1696800 -125.12589 -125.12589 0.061663138 -0.18808549 0.20877481 0.1643001 -125.12589 0 1696900 -125.12589 -125.12589 -0.045507559 -0.065686657 -0.066144291 -0.0046917306 -125.12589 0 1697000 -125.12589 -125.12589 -0.0042669565 -0.027750553 -0.021833542 0.036783225 -125.12589 0 1697100 -125.1259 -125.1259 0.0022727727 0.044593558 -0.063397266 0.025622026 -125.1259 0 1697200 -125.1259 -125.1259 0.029728408 -0.003282178 0.070611736 0.021855665 -125.1259 0 1697300 -125.1259 -125.1259 0.0056156728 0.035278358 -0.0016986026 -0.016732737 -125.1259 0 1697400 -125.1259 -125.1259 -0.0044092016 -0.0013809751 -0.0045268942 -0.0073197356 -125.1259 0 1697500 -125.1259 -125.1259 -0.00053506176 -0.0017645431 -0.00045775296 0.00061711076 -125.1259 0 1697600 -125.1259 -125.1259 -2.2738793e-05 8.9624943e-05 -0.00016833666 1.0495337e-05 -125.1259 0 1697700 -125.1259 -125.1259 -6.3490349e-05 -7.3364459e-05 -2.6799401e-05 -9.0307186e-05 -125.1259 0 1697800 -125.1259 -125.1259 1.3644756e-08 6.4748326e-08 -1.0623749e-08 -1.3190308e-08 -125.1259 0 1697845 -125.1259 -125.1259 -5.0459039e-09 -2.5930485e-09 -3.0247531e-09 -9.5199101e-09 -125.1259 0 Loop time of 1.9486 on 1 procs for 1194 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 = -125.123908503 -125.125895021 -125.125895021 Force two-norm initial, final = 0.645467 2.76447e-11 Force max component initial, final = 0.62895 2.35568e-11 Final line search alpha, max atom move = 1 2.35568e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5417 | 1.5417 | 1.5417 | 0.0 | 79.12 Neigh | 0.11908 | 0.11908 | 0.11908 | 0.0 | 6.11 Comm | 0.080963 | 0.080963 | 0.080963 | 0.0 | 4.15 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.07 Other | | 0.2052 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697845 -125.09958 -125.09958 56.425244 -20.240948 6.761079 182.7556 -125.09958 0 1697900 -125.10057 -125.10057 -6.2994665 -1.1390499 -21.000558 3.241208 -125.10057 0 1698000 -125.10063 -125.10063 -1.4085695 -2.2633028 0.93443028 -2.8968361 -125.10063 0 1698100 -125.10063 -125.10063 -0.63343016 -2.2294429 0.55320371 -0.22405131 -125.10063 0 1698200 -125.10063 -125.10063 0.056367293 0.15743993 -0.055450714 0.067112663 -125.10063 0 1698300 -125.10063 -125.10063 0.0008202516 -0.0005161008 -0.00035594956 0.0033328052 -125.10063 0 1698400 -125.10063 -125.10063 9.4311429e-05 4.9360814e-05 0.00013188836 0.00010168511 -125.10063 0 1698500 -125.10063 -125.10063 9.570644e-06 1.4127046e-05 5.690704e-06 8.8941824e-06 -125.10063 0 1698600 -125.10063 -125.10063 9.1448221e-09 -3.7728341e-08 5.7455122e-08 7.7076851e-09 -125.10063 0 1698646 -125.10063 -125.10063 -4.4479918e-10 -5.5121266e-10 -6.3491413e-09 5.5659564e-09 -125.10063 0 Loop time of 1.85508 on 1 procs for 801 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 = -125.099584123 -125.100628247 -125.100628247 Force two-norm initial, final = 0.465004 3.30577e-11 Force max component initial, final = 0.452344 1.57176e-11 Final line search alpha, max atom move = 1 1.57176e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 75.85 Neigh | 0.16708 | 0.16708 | 0.16708 | 0.0 | 9.01 Comm | 0.058508 | 0.058508 | 0.058508 | 0.0 | 3.15 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.2212 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1698646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698646 -125.08434 -125.08434 35.502322 -12.670586 4.6859759 114.49158 -125.08434 0 1698700 -125.08474 -125.08474 0.27467436 0.59173679 -0.091595356 0.32388166 -125.08474 0 1698800 -125.08476 -125.08476 0.35559226 0.26028965 0.76420513 0.042282004 -125.08476 0 1698900 -125.08476 -125.08476 0.13788154 0.11144816 0.080201266 0.22199518 -125.08476 0 1699000 -125.08476 -125.08476 1.5019813e-05 0.00011453199 -5.4530059e-05 -1.4942492e-05 -125.08476 0 1699058 -125.08476 -125.08476 5.3769686e-06 -9.0182189e-05 -5.919407e-05 0.00016550717 -125.08476 0 Loop time of 0.813222 on 1 procs for 412 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 = -125.084343002 -125.084757892 -125.084757892 Force two-norm initial, final = 0.291324 7.21234e-07 Force max component initial, final = 0.283435 4.09729e-07 Final line search alpha, max atom move = 1 4.09729e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6421 | 0.6421 | 0.6421 | 0.0 | 78.96 Neigh | 0.062462 | 0.062462 | 0.062462 | 0.0 | 7.68 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 3.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.07 Other | | 0.08126 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699058 -125.07805 -125.07805 17.364418 -0.8896659 2.8798722 50.103048 -125.07805 0 1699100 -125.07813 -125.07813 6.7901506 10.512432 11.942327 -2.0843073 -125.07813 0 1699200 -125.07813 -125.07813 -0.15575824 -0.063637337 -0.073500444 -0.33013693 -125.07813 0 1699300 -125.07813 -125.07813 -0.058235425 -0.12373323 -0.14728599 0.096312949 -125.07813 0 1699400 -125.07813 -125.07813 -0.0034210968 -0.0058096577 -0.0016026092 -0.0028510237 -125.07813 0 1699500 -125.07813 -125.07813 0.0021541875 0.0030165534 0.0018510393 0.0015949696 -125.07813 0 1699600 -125.07813 -125.07813 5.5004298e-07 5.731149e-07 1.8928727e-06 -8.1585868e-07 -125.07813 0 1699700 -125.07813 -125.07813 9.8831252e-07 2.9995221e-07 1.4350295e-06 1.2299558e-06 -125.07813 0 1699798 -125.07813 -125.07813 -1.3781801e-09 1.2628222e-09 7.8912904e-10 -6.1864914e-09 -125.07813 0 Loop time of 1.42804 on 1 procs for 740 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 = -125.078053687 -125.078130114 -125.078130114 Force two-norm initial, final = 0.126666 2.37914e-11 Force max component initial, final = 0.12405 1.53172e-11 Final line search alpha, max atom move = 1 1.53172e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 78.55 Neigh | 0.055732 | 0.055732 | 0.055732 | 0.0 | 3.90 Comm | 0.088154 | 0.088154 | 0.088154 | 0.0 | 6.17 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1614 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 1699798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699798 -125.08065 -125.08065 -6.3059382 1.0229616 -1.1190118 -18.821764 -125.08065 0 1699800 -125.08065 -125.08065 -1.8092344 -2.3962733 -2.3893064 -0.64212359 -125.08065 0 1699900 -125.08066 -125.08066 -7.5464346e-05 -0.12452116 0.32782711 -0.20353234 -125.08066 0 1700000 -125.08066 -125.08066 0.13597806 -0.031794966 0.075181019 0.36454813 -125.08066 0 1700100 -125.08066 -125.08066 -0.22012849 -0.21925912 -0.37698623 -0.064140112 -125.08066 0 1700200 -125.08066 -125.08066 -0.033179392 -0.02775533 -0.02129829 -0.050484556 -125.08066 0 1700300 -125.08066 -125.08066 7.3521732e-05 -0.00050834976 0.00047329237 0.00025562258 -125.08066 0 1700400 -125.08066 -125.08066 -1.7450955e-07 -2.3646131e-07 5.7834346e-07 -8.6541081e-07 -125.08066 0 1700500 -125.08066 -125.08066 2.2207069e-08 9.4118503e-09 2.7391833e-08 2.9817525e-08 -125.08066 0 1700600 -125.08066 -125.08066 -2.3435058e-09 -6.8504679e-10 -5.9167408e-09 -4.2872967e-10 -125.08066 0 1700700 -125.08066 -125.08066 1.1361725e-09 3.5143202e-09 -7.446854e-10 6.3888262e-10 -125.08066 0 1700702 -125.08066 -125.08066 -2.63365e-09 -3.2854417e-09 -1.0931533e-09 -3.522355e-09 -125.08066 0 Loop time of 1.4208 on 1 procs for 904 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 = -125.080647153 -125.080657615 -125.080657615 Force two-norm initial, final = 0.0475953 1.29778e-11 Force max component initial, final = 0.0466034 8.72148e-12 Final line search alpha, max atom move = 1 8.72148e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 84.03 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 1.30 Comm | 0.047803 | 0.047803 | 0.047803 | 0.0 | 3.36 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.07 Other | | 0.1594 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1700702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700702 -125.09214 -125.09214 -24.532705 9.0068813 -2.3831246 -80.221872 -125.09214 0 1700800 -125.09235 -125.09235 0.74793921 2.0938379 0.47981063 -0.3298309 -125.09235 0 1700900 -125.09235 -125.09235 -0.03598827 -0.042065584 0.0087692167 -0.074668441 -125.09235 0 1701000 -125.09235 -125.09235 -0.061484838 -0.0085944221 -0.055327864 -0.12053223 -125.09235 0 1701100 -125.09235 -125.09235 -0.0045999842 0.074191765 -0.032538587 -0.05545313 -125.09235 0 1701200 -125.09235 -125.09235 6.0029297e-05 6.8686892e-05 3.7717064e-05 7.3683936e-05 -125.09235 0 1701300 -125.09235 -125.09235 1.1327007e-07 6.8044835e-07 1.8899831e-06 -2.2306212e-06 -125.09235 0 1701400 -125.09235 -125.09235 3.0534531e-09 3.0020759e-07 -2.3653574e-07 -5.4511495e-08 -125.09235 0 1701500 -125.09235 -125.09235 -1.4506557e-08 -2.2246105e-08 3.1772707e-09 -2.4450837e-08 -125.09235 0 1701512 -125.09235 -125.09235 -8.1323316e-09 -8.6751123e-09 -8.7170484e-09 -7.0048342e-09 -125.09235 0 Loop time of 2.22079 on 1 procs for 810 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 = -125.092138409 -125.092354241 -125.092354241 Force two-norm initial, final = 0.204116 4.80706e-11 Force max component initial, final = 0.198628 2.15816e-11 Final line search alpha, max atom move = 1 2.15816e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.82 | 1.82 | 1.82 | 0.0 | 81.95 Neigh | 0.066851 | 0.066851 | 0.066851 | 0.0 | 3.01 Comm | 0.094655 | 0.094655 | 0.094655 | 0.0 | 4.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.04 Other | | 0.2381 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1701512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701512 -125.11264 -125.11264 -44.011678 15.601809 -5.2771831 -142.35966 -125.11264 0 1701600 -125.11331 -125.11331 1.5931576 1.2405794 -0.30864202 3.8475354 -125.11331 0 1701700 -125.11333 -125.11333 0.52577886 0.26719094 0.79009238 0.52005326 -125.11333 0 1701800 -125.11333 -125.11333 0.1733061 0.11839906 0.19811749 0.20340175 -125.11333 0 1701900 -125.11333 -125.11333 -0.0045823807 0.031444823 0.12298429 -0.16817626 -125.11333 0 1702000 -125.11333 -125.11333 -0.00053923915 0.00066602448 -0.00079210374 -0.0014916382 -125.11333 0 1702100 -125.11333 -125.11333 -6.4407098e-05 -1.9688809e-05 -8.4448639e-06 -0.00016508762 -125.11333 0 1702200 -125.11333 -125.11333 -2.830077e-06 -7.3225223e-06 2.6252255e-06 -3.7929341e-06 -125.11333 0 Loop time of 2.14459 on 1 procs for 688 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 = -125.112640677 -125.113330054 -125.113330054 Force two-norm initial, final = 0.362137 2.41643e-08 Force max component initial, final = 0.35245 1.81257e-08 Final line search alpha, max atom move = 1 1.81257e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6216 | 1.6216 | 1.6216 | 0.0 | 75.61 Neigh | 0.23273 | 0.23273 | 0.23273 | 0.0 | 10.85 Comm | 0.065477 | 0.065477 | 0.065477 | 0.0 | 3.05 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.2238 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1702200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702200 -125.14237 -125.14237 -64.432118 17.834281 -8.3283687 -202.80227 -125.14237 0 1702300 -125.14379 -125.14379 2.267604 -1.3464159 -1.6853467 9.8345747 -125.14379 0 1702400 -125.1438 -125.1438 0.078031619 0.14507088 0.10599117 -0.016967197 -125.1438 0 1702500 -125.1438 -125.1438 0.032550648 0.021419659 0.047046636 0.029185648 -125.1438 0 1702600 -125.1438 -125.1438 0.0035721342 0.0055650914 0.0047421562 0.00040915494 -125.1438 0 1702700 -125.1438 -125.1438 0.00043392036 0.0017660942 -0.00095779787 0.00049346474 -125.1438 0 1702800 -125.1438 -125.1438 0.0009756348 0.0012790765 0.00027015257 0.0013776753 -125.1438 0 1702900 -125.1438 -125.1438 6.5699176e-06 3.4159437e-05 -3.5947896e-05 2.1498212e-05 -125.1438 0 1703000 -125.1438 -125.1438 2.0034332e-09 -1.8448846e-09 2.7744579e-09 5.0807263e-09 -125.1438 0 1703024 -125.1438 -125.1438 5.0495761e-09 -1.5713815e-10 1.045372e-08 4.8521459e-09 -125.1438 0 Loop time of 1.37606 on 1 procs for 824 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 = -125.142372313 -125.143800592 -125.143800592 Force two-norm initial, final = 0.514929 4.21329e-11 Force max component initial, final = 0.502012 2.58715e-11 Final line search alpha, max atom move = 1 2.58715e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 77.74 Neigh | 0.09199 | 0.09199 | 0.09199 | 0.0 | 6.69 Comm | 0.056202 | 0.056202 | 0.056202 | 0.0 | 4.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.07 Other | | 0.1569 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 94 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 : 1703024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703024 -125.18162 -125.18162 -82.930812 22.887134 -10.518846 -261.16072 -125.18162 0 1703100 -125.18399 -125.18399 3.6821432 1.8566184 5.6630013 3.5268101 -125.18399 0 1703200 -125.18404 -125.18404 0.1079007 -0.39874395 1.5564235 -0.83397743 -125.18404 0 1703300 -125.18404 -125.18404 0.15088792 0.22029711 -0.28678002 0.51914667 -125.18404 0 1703400 -125.18404 -125.18404 -0.14691231 -0.082869062 0.075763459 -0.43363132 -125.18404 0 1703500 -125.18404 -125.18404 -0.0016041814 0.0039630434 5.9948042e-05 -0.0088355356 -125.18404 0 1703600 -125.18404 -125.18404 0.0013737093 0.0027894414 0.0025480942 -0.0012164078 -125.18404 0 1703700 -125.18404 -125.18404 0.012989054 0.016398271 0.014913773 0.0076551182 -125.18404 0 1703755 -125.18404 -125.18404 1.1021598e-05 0.0002970303 -0.00028800572 2.4040222e-05 -125.18404 0 Loop time of 1.47966 on 1 procs for 731 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 = -125.181622467 -125.184042172 -125.184042172 Force two-norm initial, final = 0.663074 2.10595e-06 Force max component initial, final = 0.646323 7.34852e-07 Final line search alpha, max atom move = 1 7.34852e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 74.72 Neigh | 0.17179 | 0.17179 | 0.17179 | 0.0 | 11.61 Comm | 0.04667 | 0.04667 | 0.04667 | 0.0 | 3.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.05 Other | | 0.1546 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 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 : 1703755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703755 -125.23063 -125.23063 -101.79359 25.359896 -13.610099 -317.13056 -125.23063 0 1703800 -125.23406 -125.23406 5.5359198 12.615088 0.69316739 3.2995036 -125.23406 0 1703900 -125.23426 -125.23426 -1.4175849 0.69202962 -4.8477613 -0.097022992 -125.23426 0 1704000 -125.23427 -125.23427 1.1052604 2.5228761 -0.59816732 1.3910722 -125.23427 0 1704100 -125.23427 -125.23427 -0.040673679 -0.17083173 -0.096326286 0.14513698 -125.23427 0 1704200 -125.23428 -125.23428 0.13718281 0.016390719 0.20415383 0.1910039 -125.23428 0 1704300 -125.23428 -125.23428 0.050953428 0.10752641 -0.053162936 0.098496814 -125.23428 0 1704400 -125.23428 -125.23428 0.061737611 0.093286628 0.012994439 0.078931767 -125.23428 0 1704500 -125.23428 -125.23428 0.00054050849 0.0016498512 0.0014305301 -0.0014588558 -125.23428 0 1704538 -125.23428 -125.23428 2.2183332e-05 0.0048703262 0.0026636861 -0.0074674624 -125.23428 0 Loop time of 1.89381 on 1 procs for 783 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 = -125.2306276 -125.234275166 -125.234275166 Force two-norm initial, final = 0.804782 2.37326e-05 Force max component initial, final = 0.784604 1.84751e-05 Final line search alpha, max atom move = 1 1.84751e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 66.80 Neigh | 0.36715 | 0.36715 | 0.36715 | 0.0 | 19.39 Comm | 0.063602 | 0.063602 | 0.063602 | 0.0 | 3.36 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.05 Other | | 0.1969 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 Neighbor list builds = 177 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704538 -125.28949 -125.28949 -121.85324 24.171546 -17.935845 -371.79542 -125.28949 0 1704600 -125.29432 -125.29432 19.192903 7.7767177 18.640003 31.161988 -125.29432 0 1704700 -125.29456 -125.29456 1.8200829 -0.13053006 4.744453 0.84632567 -125.29456 0 1704800 -125.29457 -125.29457 0.39216465 0.96639989 0.25867031 -0.048576257 -125.29457 0 1704900 -125.29457 -125.29457 -0.031375315 -0.038299311 -0.041846938 -0.013979696 -125.29457 0 1705000 -125.29457 -125.29457 -0.043765593 -0.07468409 -0.019216813 -0.037395876 -125.29457 0 1705100 -125.29457 -125.29457 -0.00073023353 -0.00093650405 -0.00042569794 -0.00082849859 -125.29457 0 1705200 -125.29457 -125.29457 -0.00012288678 -5.2405418e-06 -0.00017696296 -0.00018645684 -125.29457 0 1705300 -125.29457 -125.29457 -6.9791421e-07 1.7561706e-07 1.28484e-06 -3.5541997e-06 -125.29457 0 1705323 -125.29457 -125.29457 9.8563425e-08 3.6658443e-08 1.1355128e-07 1.4548055e-07 -125.29457 0 Loop time of 1.91075 on 1 procs for 785 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 = -125.289490147 -125.294570707 -125.294570707 Force two-norm initial, final = 0.942509 4.6619e-10 Force max component initial, final = 0.919516 3.59802e-10 Final line search alpha, max atom move = 1 3.59802e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 70.81 Neigh | 0.25371 | 0.25371 | 0.25371 | 0.0 | 13.28 Comm | 0.0927 | 0.0927 | 0.0927 | 0.0 | 4.85 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.2103 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705323 -125.35786 -125.35786 -135.63586 25.901359 -16.547892 -416.26104 -125.35786 0 1705400 -125.36415 -125.36415 -8.1524241 -1.0966138 -17.819246 -5.5414128 -125.36415 0 1705500 -125.36439 -125.36439 4.3552999 1.5827348 5.9270931 5.5560719 -125.36439 0 1705600 -125.36439 -125.36439 0.20117829 -0.088272917 0.31652847 0.37527933 -125.36439 0 1705700 -125.36439 -125.36439 0.04503077 0.036744168 0.050641985 0.047706156 -125.36439 0 1705800 -125.36439 -125.36439 0.082703905 0.055866711 0.12034316 0.071901849 -125.36439 0 1705900 -125.36439 -125.36439 0.0017457885 -0.026727633 0.0031118008 0.028853197 -125.36439 0 1706000 -125.36439 -125.36439 0.0040006237 -0.0018387708 0.01939507 -0.0055544283 -125.36439 0 1706100 -125.36439 -125.36439 1.023039e-05 -0.00012330756 -8.7946039e-05 0.00024194477 -125.36439 0 1706200 -125.36439 -125.36439 -1.3089453e-05 -1.4716408e-05 -1.0211037e-05 -1.4340914e-05 -125.36439 0 1706300 -125.36439 -125.36439 2.0179539e-08 2.6590977e-08 1.4452641e-08 1.9494999e-08 -125.36439 0 1706303 -125.36439 -125.36439 -2.8354313e-09 -6.4650546e-09 1.6536946e-11 -2.0577763e-09 -125.36439 0 Loop time of 1.80869 on 1 procs for 980 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 = -125.357863689 -125.364392502 -125.364392502 Force two-norm initial, final = 1.05475 1.90984e-11 Force max component initial, final = 1.02905 1.59735e-11 Final line search alpha, max atom move = 1 1.59735e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 75.24 Neigh | 0.20794 | 0.20794 | 0.20794 | 0.0 | 11.50 Comm | 0.087639 | 0.087639 | 0.087639 | 0.0 | 4.85 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.1509 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48658 ave 48658 max 48658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48658 Ave neighs/atom = 419.466 Neighbor list builds = 170 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706303 -125.43439 -125.43439 -146.39621 21.807156 -15.388835 -445.60695 -125.43439 0 1706400 -125.44205 -125.44205 -3.7169979 -0.10842339 -9.3137994 -1.7287708 -125.44205 0 1706500 -125.4421 -125.4421 -0.19543966 -0.36892074 0.20672105 -0.42411928 -125.4421 0 1706600 -125.4421 -125.4421 0.28310452 0.33134659 -0.26450626 0.78247324 -125.4421 0 1706700 -125.44211 -125.44211 0.11156131 0.11585576 -0.037054206 0.25588236 -125.44211 0 1706800 -125.44211 -125.44211 0.0063905401 0.011742144 0.01934922 -0.011919744 -125.44211 0 1706900 -125.44211 -125.44211 0.069029701 0.10361525 -0.01202588 0.11549974 -125.44211 0 1707000 -125.44211 -125.44211 0.048795092 0.072484308 0.080592757 -0.0066917879 -125.44211 0 1707098 -125.44211 -125.44211 -0.002743235 -0.0029279062 -0.0039271254 -0.0013746735 -125.44211 0 Loop time of 1.91616 on 1 procs for 795 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 = -125.434390233 -125.442105425 -125.442105425 Force two-norm initial, final = 1.12856 1.46059e-05 Force max component initial, final = 1.10107 9.69946e-06 Final line search alpha, max atom move = 1 9.69946e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 74.82 Neigh | 0.26106 | 0.26106 | 0.26106 | 0.0 | 13.62 Comm | 0.088434 | 0.088434 | 0.088434 | 0.0 | 4.62 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.04 Other | | 0.132 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 149 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 : 1707098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707098 -125.51574 -125.51574 -153.04786 13.073088 -13.561465 -458.65521 -125.51574 0 1707100 -125.51613 -125.51613 -51.195795 -71.962376 -71.951846 -9.6731624 -125.51613 0 1707200 -125.52395 -125.52395 13.768999 27.788016 11.79823 1.720749 -125.52395 0 1707300 -125.52404 -125.52404 -1.4560384 -1.0889705 -0.040625518 -3.2385191 -125.52404 0 1707400 -125.52405 -125.52405 -1.6530291 -1.305201 -0.47526202 -3.1786244 -125.52405 0 1707500 -125.52405 -125.52405 0.20757389 0.24108954 0.25562774 0.12600437 -125.52405 0 1707600 -125.52405 -125.52405 -0.10455721 -0.13301747 -0.044906334 -0.13574784 -125.52405 0 1707700 -125.52405 -125.52405 -0.0058859746 -0.077562089 -0.005947901 0.065852066 -125.52405 0 1707800 -125.52405 -125.52405 -0.0051785915 0.00319821 -0.0083953765 -0.010338608 -125.52405 0 1707900 -125.52405 -125.52405 4.6225679e-05 -2.4569313e-05 -9.6600606e-07 0.00016421236 -125.52405 0 1708000 -125.52405 -125.52405 4.9015389e-07 6.3022122e-07 1.5452353e-07 6.857169e-07 -125.52405 0 1708100 -125.52405 -125.52405 -6.2236277e-10 -1.0657797e-08 2.9519873e-09 5.8387214e-09 -125.52405 0 1708200 -125.52405 -125.52405 -1.4315081e-08 -7.301355e-09 -1.3825997e-08 -2.1817892e-08 -125.52405 0 1708300 -125.52405 -125.52405 -1.1028879e-09 -1.1517439e-09 -3.9825504e-09 1.8256306e-09 -125.52405 0 1708316 -125.52405 -125.52405 3.5928371e-09 3.3621778e-09 4.175014e-09 3.2413196e-09 -125.52405 0 Loop time of 2.80043 on 1 procs for 1218 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 = -125.515741399 -125.524049661 -125.524049661 Force two-norm initial, final = 1.16058 1.58053e-11 Force max component initial, final = 1.13275 1.03065e-11 Final line search alpha, max atom move = 1 1.03065e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2989 | 2.2989 | 2.2989 | 0.0 | 82.09 Neigh | 0.15894 | 0.15894 | 0.15894 | 0.0 | 5.68 Comm | 0.078753 | 0.078753 | 0.078753 | 0.0 | 2.81 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.05 Other | | 0.2622 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48711 ave 48711 max 48711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48711 Ave neighs/atom = 419.922 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708316 -125.59622 -125.59622 -149.52115 0.46284396 -9.0459232 -439.98036 -125.59622 0 1708400 -125.60383 -125.60383 -1.9062273 -2.0122086 -2.0284508 -1.6780226 -125.60383 0 1708500 -125.60392 -125.60392 -0.20850345 -0.22138976 -0.22405777 -0.18006282 -125.60392 0 1708600 -125.60393 -125.60393 -0.081337425 -0.057305676 -0.045351473 -0.14135513 -125.60393 0 1708700 -125.60393 -125.60393 0.069563518 0.051794759 0.036035497 0.1208603 -125.60393 0 1708800 -125.60393 -125.60393 0.00052635135 0.0049308864 0.0084902094 -0.011842042 -125.60393 0 1708900 -125.60393 -125.60393 -1.3782641e-05 0.00022896447 -0.00024085907 -2.9453323e-05 -125.60393 0 1709000 -125.60393 -125.60393 -7.6121935e-06 -3.0039133e-05 -2.9148251e-05 3.6350804e-05 -125.60393 0 1709069 -125.60393 -125.60393 -2.3082052e-09 -4.4131293e-07 -2.8603615e-07 7.2042447e-07 -125.60393 0 Loop time of 1.94933 on 1 procs for 753 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 = -125.596218358 -125.603925472 -125.603925472 Force two-norm initial, final = 1.11266 2.33207e-09 Force max component initial, final = 1.08608 1.77848e-09 Final line search alpha, max atom move = 1 1.77848e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 76.04 Neigh | 0.14577 | 0.14577 | 0.14577 | 0.0 | 7.48 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 5.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.2056 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 110 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 : 1709069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709069 -125.66665 -125.66665 -126.81524 -12.325175 4.6529383 -372.77348 -125.66665 0 1709100 -125.67171 -125.67171 61.166343 47.492058 29.725063 106.28191 -125.67171 0 1709200 -125.67216 -125.67216 8.5601419 3.1875439 11.359849 11.133032 -125.67216 0 1709300 -125.67218 -125.67218 -0.02936754 -0.058926234 0.15769096 -0.18686735 -125.67218 0 1709400 -125.67218 -125.67218 0.17434882 0.049614822 0.1333433 0.34008835 -125.67218 0 1709500 -125.67218 -125.67218 -0.019599334 -0.064764045 0.17976312 -0.17379708 -125.67218 0 1709600 -125.67218 -125.67218 -0.012304486 -0.064994779 -0.0042901481 0.032371468 -125.67218 0 1709700 -125.67218 -125.67218 -0.046982399 -0.031966696 -0.074510996 -0.034469505 -125.67218 0 1709800 -125.67218 -125.67218 -0.030712099 -0.035555508 -0.026880729 -0.02970006 -125.67218 0 1709900 -125.67218 -125.67218 -0.00020839613 -0.00071886981 0.00019820026 -0.00010451884 -125.67218 0 1710000 -125.67218 -125.67218 4.8977361e-08 -6.026759e-07 1.11482e-07 6.3812599e-07 -125.67218 0 1710041 -125.67218 -125.67218 -3.036387e-06 -4.0065737e-06 -2.0866681e-06 -3.0159192e-06 -125.67218 0 Loop time of 2.59699 on 1 procs for 972 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 = -125.666648617 -125.672178951 -125.672178951 Force two-norm initial, final = 0.943224 1.34105e-08 Force max component initial, final = 0.919747 9.88066e-09 Final line search alpha, max atom move = 1 9.88066e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0613 | 2.0613 | 2.0613 | 0.0 | 79.37 Neigh | 0.20939 | 0.20939 | 0.20939 | 0.0 | 8.06 Comm | 0.08393 | 0.08393 | 0.08393 | 0.0 | 3.23 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.2411 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 Neighbor list builds = 136 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710041 -125.71512 -125.71512 -86.197976 -29.417374 17.884253 -247.06081 -125.71512 0 1710100 -125.71746 -125.71746 8.3755995 4.938244 1.4566485 18.731906 -125.71746 0 1710200 -125.71754 -125.71754 0.34765578 2.2194213 -0.58006406 -0.59638991 -125.71754 0 1710300 -125.71754 -125.71754 -0.092005582 0.046168903 -0.21239905 -0.1097866 -125.71754 0 1710400 -125.71754 -125.71754 0.084298406 0.070618105 0.10473668 0.077540429 -125.71754 0 1710500 -125.71754 -125.71754 -0.0047071089 -0.0026455644 -0.0027420524 -0.0087337098 -125.71754 0 1710600 -125.71754 -125.71754 -0.00040564229 -0.00032922081 -0.00023124715 -0.0006564589 -125.71754 0 1710700 -125.71754 -125.71754 -1.3632898e-07 1.1572901e-06 -8.9460285e-07 -6.7167416e-07 -125.71754 0 1710800 -125.71754 -125.71754 -6.4454087e-08 3.7237996e-07 -4.6347607e-07 -1.0226615e-07 -125.71754 0 1710866 -125.71754 -125.71754 -2.4622243e-09 -1.950628e-09 -3.8687153e-09 -1.5673294e-09 -125.71754 0 Loop time of 2.31092 on 1 procs for 825 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.715119378 -125.717539388 -125.717539388 Force two-norm initial, final = 0.630894 1.18237e-11 Force max component initial, final = 0.609341 9.53908e-12 Final line search alpha, max atom move = 1 9.53908e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7178 | 1.7178 | 1.7178 | 0.0 | 74.33 Neigh | 0.24736 | 0.24736 | 0.24736 | 0.0 | 10.70 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 4.58 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.04 Other | | 0.2387 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 114 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 : 1710866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710866 -125.73129 -125.73129 -28.99629 -46.394105 36.565717 -77.160481 -125.73129 0 1710900 -125.7315 -125.7315 -14.171756 -32.542056 -7.7582055 -2.2150078 -125.7315 0 1711000 -125.73151 -125.73151 -0.80832248 -0.28214612 -2.2198934 0.077072046 -125.73151 0 1711100 -125.73152 -125.73152 0.24326806 1.8499046 0.41248543 -1.5325858 -125.73152 0 1711200 -125.73152 -125.73152 -0.0095158184 0.0016355533 -0.0050312066 -0.025151802 -125.73152 0 1711300 -125.73152 -125.73152 -1.9584528e-06 -6.095855e-07 1.7394918e-07 -5.4397221e-06 -125.73152 0 1711400 -125.73152 -125.73152 -1.9146448e-07 2.2323273e-06 4.0695607e-06 -6.8762815e-06 -125.73152 0 1711500 -125.73152 -125.73152 8.6199756e-09 2.474841e-08 7.2314039e-10 3.8837637e-10 -125.73152 0 1711588 -125.73152 -125.73152 -1.6065937e-09 -8.2778608e-10 -1.2824874e-09 -2.7095075e-09 -125.73152 0 Loop time of 1.69893 on 1 procs for 722 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 = -125.731285998 -125.731516852 -125.731516852 Force two-norm initial, final = 0.243556 8.07529e-12 Force max component initial, final = 0.190259 6.68107e-12 Final line search alpha, max atom move = 1 6.68107e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 82.13 Neigh | 0.054064 | 0.054064 | 0.054064 | 0.0 | 3.18 Comm | 0.060708 | 0.060708 | 0.060708 | 0.0 | 3.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.05 Other | | 0.1878 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48768 ave 48768 max 48768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48768 Ave neighs/atom = 420.414 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 : 1711588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711588 -125.71298 -125.71298 33.533992 -61.385919 55.284627 106.70327 -125.71298 0 1711600 -125.71333 -125.71333 28.704553 -10.698194 55.371274 41.440577 -125.71333 0 1711700 -125.71342 -125.71342 -1.5429892 2.8127489 -3.0634264 -4.3782902 -125.71342 0 1711800 -125.71342 -125.71342 0.12444731 0.13175543 0.13561011 0.1059764 -125.71342 0 1711900 -125.71342 -125.71342 0.0070629495 0.12077982 0.051717293 -0.15130827 -125.71342 0 1712000 -125.71342 -125.71342 -0.0025497249 -0.0028801485 -0.0010084752 -0.0037605508 -125.71342 0 1712100 -125.71342 -125.71342 2.893692e-07 -1.1716549e-05 4.0184827e-06 8.5661734e-06 -125.71342 0 1712200 -125.71342 -125.71342 5.906777e-08 4.0641925e-08 1.0359456e-07 3.2966824e-08 -125.71342 0 1712266 -125.71342 -125.71342 -1.0865867e-09 -6.1732477e-10 -1.8375339e-09 -8.0490136e-10 -125.71342 0 Loop time of 1.59544 on 1 procs for 678 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 = -125.712982911 -125.713424135 -125.713424135 Force two-norm initial, final = 0.338364 6.06843e-12 Force max component initial, final = 0.263084 4.53049e-12 Final line search alpha, max atom move = 1 4.53049e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 80.15 Neigh | 0.086145 | 0.086145 | 0.086145 | 0.0 | 5.40 Comm | 0.056801 | 0.056801 | 0.056801 | 0.0 | 3.56 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1729 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 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 : 1712266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712266 -125.66819 -125.66819 89.436444 -62.895215 68.168429 263.03612 -125.66819 0 1712300 -125.67044 -125.67044 -27.051911 -5.7273843 -37.655142 -37.773208 -125.67044 0 1712400 -125.67059 -125.67059 2.4003118 2.3242789 3.3808708 1.4957855 -125.67059 0 1712500 -125.67059 -125.67059 -0.35912571 -0.30097394 -0.78761208 0.011208889 -125.67059 0 1712600 -125.67059 -125.67059 -0.10765837 -0.054779506 -0.21666792 -0.051527677 -125.67059 0 1712700 -125.67059 -125.67059 -0.0079915303 0.036646602 0.1106635 -0.17128469 -125.67059 0 1712800 -125.67059 -125.67059 0.048047254 0.031170172 0.028788016 0.084183574 -125.67059 0 1712900 -125.67059 -125.67059 -0.019020736 -0.032453105 -0.024350361 -0.00025874268 -125.67059 0 1713000 -125.67059 -125.67059 0.0030424124 -0.0027850526 0.010391445 0.0015208451 -125.67059 0 1713100 -125.67059 -125.67059 1.9566354e-06 -4.3032461e-06 4.4573284e-06 5.7158241e-06 -125.67059 0 1713200 -125.67059 -125.67059 5.5832291e-07 6.3508267e-07 7.3110552e-07 3.0878053e-07 -125.67059 0 1713300 -125.67059 -125.67059 3.6869759e-10 -3.5892573e-10 1.4670951e-09 -2.0766194e-12 -125.67059 0 1713333 -125.67059 -125.67059 -7.2612211e-09 -7.6908147e-10 -1.3472142e-08 -7.5424393e-09 -125.67059 0 Loop time of 2.60823 on 1 procs for 1067 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 = -125.668189095 -125.67059467 -125.67059467 Force two-norm initial, final = 0.703652 3.88377e-11 Force max component initial, final = 0.64859 3.32234e-11 Final line search alpha, max atom move = 1 3.32234e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.104 | 2.104 | 2.104 | 0.0 | 80.67 Neigh | 0.11231 | 0.11231 | 0.11231 | 0.0 | 4.31 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 5.35 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.04 Other | | 0.2511 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48688 ave 48688 max 48688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48688 Ave neighs/atom = 419.724 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 : 1713333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713333 -125.60974 -125.60974 122.09405 -66.280868 72.143018 360.42001 -125.60974 0 1713400 -125.61381 -125.61381 -9.6867677 -19.610402 -17.023552 7.5736505 -125.61381 0 1713500 -125.614 -125.614 5.0445866 8.1048515 2.1278151 4.9010932 -125.614 0 1713600 -125.61401 -125.61401 -0.39124131 -0.36729608 -0.00080340488 -0.80562446 -125.61401 0 1713700 -125.61401 -125.61401 -0.038091392 0.020879265 -0.047768025 -0.087385415 -125.61401 0 1713800 -125.61401 -125.61401 -0.2551954 -0.13986297 -0.54606476 -0.079658486 -125.61401 0 1713900 -125.61401 -125.61401 0.046330427 0.10509433 -0.08928812 0.12318507 -125.61401 0 1714000 -125.61401 -125.61401 0.1280822 0.10572218 0.012610723 0.26591371 -125.61401 0 1714100 -125.61401 -125.61401 0.00017826425 0.00097529884 0.0014950626 -0.0019355687 -125.61401 0 1714200 -125.61401 -125.61401 -0.00020888345 -0.0005070198 3.8990735e-06 -0.00012352961 -125.61401 0 1714300 -125.61401 -125.61401 5.3004718e-05 3.9080209e-05 6.8558139e-05 5.1375805e-05 -125.61401 0 1714400 -125.61401 -125.61401 3.7416556e-09 7.3392255e-09 7.936152e-09 -4.0504106e-09 -125.61401 0 1714486 -125.61401 -125.61401 -1.8582135e-08 5.1224085e-10 -2.5613886e-08 -3.0644758e-08 -125.61401 0 Loop time of 2.39564 on 1 procs for 1153 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 = -125.60974362 -125.614006843 -125.614006843 Force two-norm initial, final = 0.942786 1.02097e-10 Force max component initial, final = 0.888923 7.55754e-11 Final line search alpha, max atom move = 1 7.55754e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8227 | 1.8227 | 1.8227 | 0.0 | 76.09 Neigh | 0.19591 | 0.19591 | 0.19591 | 0.0 | 8.18 Comm | 0.068887 | 0.068887 | 0.068887 | 0.0 | 2.88 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.016941 | 0.016941 | 0.016941 | 0.0 | 0.71 Other | | 0.2909 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 Neighbor list builds = 117 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 : 1714486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714486 -125.65857 -125.65857 -91.44835 -17.971782 5.3258215 -261.69909 -125.65857 0 1714500 -125.66071 -125.66071 10.030473 6.6799158 5.9152354 17.496268 -125.66071 0 1714600 -125.6612 -125.6612 -3.0901329 2.2190522 -2.1349825 -9.3544684 -125.6612 0 1714700 -125.66121 -125.66121 0.43244945 0.18319222 1.2210654 -0.10690929 -125.66121 0 1714800 -125.66121 -125.66121 -0.063047784 -0.69975186 0.40754871 0.10305979 -125.66121 0 1714900 -125.66121 -125.66121 0.16288963 0.02202755 0.1891054 0.27753596 -125.66121 0 1715000 -125.66121 -125.66121 0.098814769 0.099706906 0.10649999 0.090237406 -125.66121 0 1715100 -125.66121 -125.66121 0.089090656 0.15312407 -0.014741526 0.12888942 -125.66121 0 1715200 -125.66121 -125.66121 0.16603521 0.14709549 0.25966014 0.091350008 -125.66121 0 1715300 -125.66121 -125.66121 0.0084824494 0.013009288 0.0030748468 0.0093632135 -125.66121 0 1715400 -125.66121 -125.66121 3.3872118e-05 4.6792029e-06 0.00018630424 -8.9367089e-05 -125.66121 0 1715500 -125.66121 -125.66121 3.1814581e-06 4.8926339e-06 9.65923e-08 4.5551481e-06 -125.66121 0 1715541 -125.66121 -125.66121 -3.375455e-08 -1.5885738e-07 -7.289262e-07 7.8651993e-07 -125.66121 0 Loop time of 2.53296 on 1 procs for 1055 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 = -125.658569319 -125.66120975 -125.66120975 Force two-norm initial, final = 0.663536 2.70115e-09 Force max component initial, final = 0.645647 1.94054e-09 Final line search alpha, max atom move = 1 1.94054e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9385 | 1.9385 | 1.9385 | 0.0 | 76.53 Neigh | 0.17918 | 0.17918 | 0.17918 | 0.0 | 7.07 Comm | 0.094797 | 0.094797 | 0.094797 | 0.0 | 3.74 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.01133 | 0.01133 | 0.01133 | 0.0 | 0.45 Other | | 0.3089 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 1715541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715541 -125.59956 -125.59956 123.66304 -70.550613 80.118632 361.42109 -125.59956 0 1715600 -125.60371 -125.60371 0.89566494 6.2741047 -3.0514846 -0.53562529 -125.60371 0 1715700 -125.60388 -125.60388 -0.783889 -0.96888925 -0.98924624 -0.39353152 -125.60388 0 1715800 -125.60388 -125.60388 -0.66913096 -0.67510408 -0.53246574 -0.79982306 -125.60388 0 1715900 -125.60389 -125.60389 0.012978777 0.4372508 -0.34984175 -0.048472718 -125.60389 0 1716000 -125.60389 -125.60389 -0.02064801 -0.027118226 -0.0084095581 -0.026416246 -125.60389 0 1716100 -125.60389 -125.60389 -0.0077152408 -0.0037189652 -1.1615684e-05 -0.019415142 -125.60389 0 1716187 -125.60389 -125.60389 -0.0009470969 -0.0046743672 0.0047542808 -0.0029212043 -125.60389 0 Loop time of 1.8923 on 1 procs for 646 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.599559135 -125.603885184 -125.603885184 Force two-norm initial, final = 0.951392 2.71197e-05 Force max component initial, final = 0.891436 1.1729e-05 Final line search alpha, max atom move = 1 1.1729e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5645 | 1.5645 | 1.5645 | 0.0 | 82.68 Neigh | 0.14001 | 0.14001 | 0.14001 | 0.0 | 7.40 Comm | 0.064932 | 0.064932 | 0.064932 | 0.0 | 3.43 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.04 Other | | 0.122 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1716187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716187 -125.54295 -125.54295 126.1402 -61.171511 71.58588 368.00622 -125.54295 0 1716200 -125.54641 -125.54641 -8.2164325 -8.168837 -11.189074 -5.2913867 -125.54641 0 1716300 -125.54721 -125.54721 0.800689 -2.2188245 3.1813015 1.4395899 -125.54721 0 1716400 -125.54725 -125.54725 -0.099525836 0.11805362 -0.12873782 -0.28789331 -125.54725 0 1716500 -125.54725 -125.54725 0.24562335 0.39581478 -0.12200451 0.46305977 -125.54725 0 1716600 -125.54726 -125.54726 -0.01187207 0.0029775461 -0.094287762 0.055694005 -125.54726 0 1716700 -125.54726 -125.54726 0.019638004 -0.023715069 0.12514764 -0.042518559 -125.54726 0 1716800 -125.54726 -125.54726 0.023055265 0.059559706 0.0058910898 0.0037149987 -125.54726 0 1716900 -125.54726 -125.54726 0.0028162817 -0.010810703 -4.4783865e-05 0.019304332 -125.54726 0 1717000 -125.54726 -125.54726 -0.001317759 -0.002581919 0.003709708 -0.005081066 -125.54726 0 1717100 -125.54726 -125.54726 -1.8898766e-06 -1.1026011e-05 8.0926312e-06 -2.7362503e-06 -125.54726 0 1717200 -125.54726 -125.54726 -7.555639e-06 -5.2049745e-06 -8.5991551e-06 -8.8627874e-06 -125.54726 0 1717250 -125.54726 -125.54726 -2.5551872e-08 1.2267234e-08 1.1225637e-06 -1.2114866e-06 -125.54726 0 Loop time of 2.70986 on 1 procs for 1063 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 = -125.542945118 -125.547255259 -125.547255259 Force two-norm initial, final = 0.958679 4.08954e-09 Force max component initial, final = 0.907972 2.98892e-09 Final line search alpha, max atom move = 1 2.98892e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9856 | 1.9856 | 1.9856 | 0.0 | 73.27 Neigh | 0.27302 | 0.27302 | 0.27302 | 0.0 | 10.08 Comm | 0.08783 | 0.08783 | 0.08783 | 0.0 | 3.24 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.04 Other | | 0.3619 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1717250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717250 -125.49264 -125.49264 112.09984 -54.0755 60.835337 329.53969 -125.49264 0 1717300 -125.49601 -125.49601 -6.9347066 -15.896211 8.2877165 -13.195625 -125.49601 0 1717400 -125.49615 -125.49615 0.20561013 2.080134 0.63111964 -2.0944232 -125.49615 0 1717500 -125.49616 -125.49616 -0.17209498 -0.24994844 0.27406888 -0.54040539 -125.49616 0 1717600 -125.49616 -125.49616 -0.19260101 0.044932536 -0.47841587 -0.14431968 -125.49616 0 1717700 -125.49616 -125.49616 -0.03315535 -0.0083040948 -0.11547342 0.024311461 -125.49616 0 1717800 -125.49616 -125.49616 -0.049947653 -0.12223094 -0.067211059 0.039599044 -125.49616 0 1717900 -125.49616 -125.49616 -0.0034446442 0.0080133673 -0.0079654578 -0.010381842 -125.49616 0 1718000 -125.49616 -125.49616 0.00053801179 0.00072909279 0.00032259829 0.00056234428 -125.49616 0 1718100 -125.49616 -125.49616 4.8139371e-07 1.4733758e-06 1.4061401e-07 -1.6980868e-07 -125.49616 0 1718183 -125.49616 -125.49616 9.785533e-10 -4.6635675e-09 6.9535406e-09 6.4568675e-10 -125.49616 0 Loop time of 2.6713 on 1 procs for 933 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 = -125.492644875 -125.496158288 -125.496158288 Force two-norm initial, final = 0.857236 2.56897e-11 Force max component initial, final = 0.813339 1.71665e-11 Final line search alpha, max atom move = 1 1.71665e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0438 | 2.0438 | 2.0438 | 0.0 | 76.51 Neigh | 0.24674 | 0.24674 | 0.24674 | 0.0 | 9.24 Comm | 0.13607 | 0.13607 | 0.13607 | 0.0 | 5.09 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.04 Other | | 0.2435 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48628 ave 48628 max 48628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48628 Ave neighs/atom = 419.207 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718183 -125.45076 -125.45076 95.385239 -41.338509 49.130125 278.3641 -125.45076 0 1718200 -125.45288 -125.45288 -64.870454 -8.0742518 -63.825559 -122.71155 -125.45288 0 1718300 -125.45326 -125.45326 -1.4569577 -3.1391152 0.42620003 -1.657958 -125.45326 0 1718400 -125.45326 -125.45326 0.05740598 -0.6290011 0.36776716 0.43345188 -125.45326 0 1718500 -125.45327 -125.45327 -0.022888604 0.84335916 -0.48511951 -0.42690547 -125.45327 0 1718600 -125.45327 -125.45327 0.020318022 -0.030413038 -0.0064111853 0.09777829 -125.45327 0 1718700 -125.45327 -125.45327 0.0047015411 0.0040753181 0.0043744398 0.0056548654 -125.45327 0 1718800 -125.45327 -125.45327 0.00029149318 0.0002821137 0.00011685409 0.00047551174 -125.45327 0 1718900 -125.45327 -125.45327 2.6223194e-05 -0.00078788689 0.00045484362 0.00041171286 -125.45327 0 1718995 -125.45327 -125.45327 2.7580978e-08 4.1672044e-08 8.8824399e-08 -4.7753508e-08 -125.45327 0 Loop time of 2.40491 on 1 procs for 812 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 = -125.450761541 -125.453266505 -125.453266505 Force two-norm initial, final = 0.721458 3.18844e-10 Force max component initial, final = 0.687244 2.19348e-10 Final line search alpha, max atom move = 1 2.19348e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9796 | 1.9796 | 1.9796 | 0.0 | 82.31 Neigh | 0.17809 | 0.17809 | 0.17809 | 0.0 | 7.41 Comm | 0.056206 | 0.056206 | 0.056206 | 0.0 | 2.34 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.04 Other | | 0.1899 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718995 -125.41841 -125.41841 70.473659 -34.192373 35.033219 210.58013 -125.41841 0 1719000 -125.41926 -125.41926 -235.75405 -270.03601 -239.35293 -197.8732 -125.41926 0 1719100 -125.4199 -125.4199 -2.4335431 4.5565298 -7.7995127 -4.0576463 -125.4199 0 1719200 -125.41993 -125.41993 0.20693742 0.39466381 -0.043270125 0.26941857 -125.41993 0 1719300 -125.41993 -125.41993 -0.39435185 0.079463673 -0.72177774 -0.5407415 -125.41993 0 1719400 -125.41993 -125.41993 0.056256204 0.038884391 0.15947037 -0.029586145 -125.41993 0 1719500 -125.41993 -125.41993 0.016115717 0.029499537 -0.010434583 0.029282197 -125.41993 0 1719600 -125.41993 -125.41993 -0.02746848 0.0083383913 0.0056161545 -0.096359985 -125.41993 0 1719700 -125.41993 -125.41993 -0.0044960481 -0.004704716 -0.0039139418 -0.0048694866 -125.41993 0 1719800 -125.41993 -125.41993 -1.7195695e-06 1.2515671e-05 -2.9429961e-05 1.1755581e-05 -125.41993 0 1719900 -125.41993 -125.41993 -4.3247576e-06 -4.6361814e-06 -5.0131268e-06 -3.3249644e-06 -125.41993 0 1720000 -125.41993 -125.41993 2.6539923e-09 1.0464113e-08 1.5753023e-09 -4.0774383e-09 -125.41993 0 1720100 -125.41993 -125.41993 3.5487101e-09 4.918746e-09 3.4429355e-09 2.2844487e-09 -125.41993 0 1720158 -125.41993 -125.41993 -1.2679422e-09 1.0168314e-10 -1.621988e-09 -2.2835218e-09 -125.41993 0 Loop time of 2.25685 on 1 procs for 1163 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 = -125.418409951 -125.419925366 -125.419925366 Force two-norm initial, final = 0.546543 7.08256e-12 Force max component initial, final = 0.520035 5.63915e-12 Final line search alpha, max atom move = 1 5.63915e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7446 | 1.7446 | 1.7446 | 0.0 | 77.30 Neigh | 0.16868 | 0.16868 | 0.16868 | 0.0 | 7.47 Comm | 0.084555 | 0.084555 | 0.084555 | 0.0 | 3.75 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.05 Other | | 0.2575 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 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 : 1720158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720158 -125.39607 -125.39607 47.906798 -25.277935 24.366044 144.63229 -125.39607 0 1720200 -125.39673 -125.39673 3.5516062 1.4274594 5.6655575 3.5618016 -125.39673 0 1720300 -125.39679 -125.39679 4.5825588 -1.2943199 8.5997669 6.4422294 -125.39679 0 1720400 -125.39679 -125.39679 0.079776017 -0.34594271 0.27150294 0.31376782 -125.39679 0 1720500 -125.39679 -125.39679 -0.0072295127 0.013994424 -0.013627783 -0.02205518 -125.39679 0 1720600 -125.39679 -125.39679 5.7368051e-07 1.3510686e-05 -1.2450326e-05 6.6068197e-07 -125.39679 0 1720700 -125.39679 -125.39679 -4.1574261e-06 -3.522561e-06 -4.1076564e-06 -4.842061e-06 -125.39679 0 1720800 -125.39679 -125.39679 2.864182e-09 2.6051876e-09 2.8768538e-09 3.1105044e-09 -125.39679 0 1720883 -125.39679 -125.39679 3.2006297e-10 4.1808671e-10 5.4543962e-10 -3.33741e-12 -125.39679 0 Loop time of 1.9329 on 1 procs for 725 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 = -125.396065408 -125.396788587 -125.396788587 Force two-norm initial, final = 0.376339 2.32689e-12 Force max component initial, final = 0.357251 1.34744e-12 Final line search alpha, max atom move = 1 1.34744e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 80.73 Neigh | 0.10149 | 0.10149 | 0.10149 | 0.0 | 5.25 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 5.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.04 Other | | 0.1695 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 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 : 1720883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720883 -125.38389 -125.38389 27.931218 -11.815375 13.339222 82.269807 -125.38389 0 1720900 -125.38408 -125.38408 -10.359072 -10.33838 -4.678511 -16.060325 -125.38408 0 1721000 -125.38412 -125.38412 0.086821181 1.0625153 -0.56097692 -0.24107487 -125.38412 0 1721100 -125.38412 -125.38412 -0.088656743 -0.12979051 0.049963955 -0.18614367 -125.38412 0 1721200 -125.38412 -125.38412 -0.041535071 -0.049612632 -0.030050825 -0.044941756 -125.38412 0 1721300 -125.38412 -125.38412 -0.0014615295 -0.0060194425 -0.0048595289 0.006494383 -125.38412 0 1721400 -125.38412 -125.38412 0.0011966863 -5.3548526e-05 -0.0013713809 0.0050149882 -125.38412 0 1721500 -125.38412 -125.38412 2.6980165e-07 4.5224413e-06 1.778619e-06 -5.4916553e-06 -125.38412 0 1721600 -125.38412 -125.38412 -6.4527643e-07 9.292342e-07 -2.4257441e-06 -4.3931938e-07 -125.38412 0 1721700 -125.38412 -125.38412 8.9084035e-08 9.2278007e-08 7.0772271e-08 1.0420183e-07 -125.38412 0 1721724 -125.38412 -125.38412 1.462256e-08 1.373417e-08 1.3324613e-08 1.6808897e-08 -125.38412 0 Loop time of 1.87076 on 1 procs for 841 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 = -125.383890837 -125.384116283 -125.384116283 Force two-norm initial, final = 0.212583 8.30976e-11 Force max component initial, final = 0.203241 4.15248e-11 Final line search alpha, max atom move = 1 4.15248e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 82.83 Neigh | 0.076733 | 0.076733 | 0.076733 | 0.0 | 4.10 Comm | 0.075867 | 0.075867 | 0.075867 | 0.0 | 4.06 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1675 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48638 ave 48638 max 48638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48638 Ave neighs/atom = 419.293 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 : 1721724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721724 -125.38189 -125.38189 4.9248807 -2.2622814 2.3730162 14.663907 -125.38189 0 1721800 -125.38189 -125.38189 -0.14608701 -1.025041 0.2786422 0.30813778 -125.38189 0 1721900 -125.38189 -125.38189 0.017427823 0.051425325 0.026460269 -0.025602125 -125.38189 0 1722000 -125.38189 -125.38189 4.6864599e-05 -2.5339908e-05 0.00022738833 -6.1454623e-05 -125.38189 0 1722078 -125.38189 -125.38189 3.8801184e-07 -8.7500951e-06 -4.4921391e-06 1.440627e-05 -125.38189 0 Loop time of 0.578361 on 1 procs for 354 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 = -125.381886934 -125.38189437 -125.38189437 Force two-norm initial, final = 0.0379717 2.06637e-07 Force max component initial, final = 0.036229 4.49054e-08 Final line search alpha, max atom move = 1 4.49054e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50051 | 0.50051 | 0.50051 | 0.0 | 86.54 Neigh | 0.011004 | 0.011004 | 0.011004 | 0.0 | 1.90 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 3.03 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.06 Other | | 0.04887 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48657 ave 48657 max 48657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48657 Ave neighs/atom = 419.457 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 : 1722078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722078 -125.39004 -125.39004 -17.974874 7.3898748 -8.6221926 -52.692305 -125.39004 0 1722100 -125.39012 -125.39012 -0.30533602 0.031479629 0.0012720298 -0.94875972 -125.39012 0 1722200 -125.39013 -125.39013 0.48620124 0.70861036 0.44489011 0.30510324 -125.39013 0 1722300 -125.39013 -125.39013 0.10806455 -0.14375158 0.017393849 0.45055139 -125.39013 0 1722400 -125.39013 -125.39013 0.20095151 0.17020669 0.22127448 0.21137335 -125.39013 0 1722500 -125.39013 -125.39013 0.029628706 0.078666869 -0.047960018 0.058179268 -125.39013 0 1722600 -125.39013 -125.39013 0.0021949748 0.0027645216 0.0013996211 0.0024207817 -125.39013 0 1722700 -125.39013 -125.39013 0.0011739593 -0.0010692224 0.0030677096 0.0015233907 -125.39013 0 1722800 -125.39013 -125.39013 7.8863295e-07 5.2539356e-07 3.7200978e-07 1.4684955e-06 -125.39013 0 1722900 -125.39013 -125.39013 5.9472247e-12 -3.3582618e-09 7.2716866e-09 -3.8955831e-09 -125.39013 0 1722974 -125.39013 -125.39013 -1.1666266e-10 -6.5761385e-12 -1.5249479e-09 1.1815361e-09 -125.39013 0 Loop time of 2.49247 on 1 procs for 896 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 = -125.390043464 -125.390134696 -125.390134696 Force two-norm initial, final = 0.13594 5.2135e-12 Force max component initial, final = 0.130185 3.76744e-12 Final line search alpha, max atom move = 1 3.76744e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1545 | 2.1545 | 2.1545 | 0.0 | 86.44 Neigh | 0.067131 | 0.067131 | 0.067131 | 0.0 | 2.69 Comm | 0.045674 | 0.045674 | 0.045674 | 0.0 | 1.83 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.224 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 1722974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722974 -125.40837 -125.40837 -35.630395 20.693224 -17.973199 -109.61121 -125.40837 0 1723000 -125.40878 -125.40878 -10.467352 -13.719763 2.3435799 -20.025873 -125.40878 0 1723100 -125.40882 -125.40882 0.65930569 -0.010884222 1.0324878 0.95631355 -125.40882 0 1723200 -125.40882 -125.40882 -0.31115468 -1.2048955 -0.47708039 0.74851182 -125.40882 0 1723300 -125.40882 -125.40882 -0.22417236 -0.046908295 -0.21434831 -0.41126049 -125.40882 0 1723400 -125.40882 -125.40882 -0.0051946803 0.0052055643 -0.0022622731 -0.018527332 -125.40882 0 1723500 -125.40882 -125.40882 0.0034757262 0.012065924 0.010701879 -0.012340624 -125.40882 0 1723600 -125.40882 -125.40882 0.00050526028 0.0003835666 -0.0004176741 0.0015498883 -125.40882 0 1723700 -125.40882 -125.40882 0.0052802173 -0.001171369 0.013555484 0.0034565374 -125.40882 0 1723800 -125.40882 -125.40882 1.0366786e-06 -6.2207819e-07 1.3506335e-06 2.3814806e-06 -125.40882 0 1723900 -125.40882 -125.40882 -1.231069e-07 1.2318718e-07 -2.4214368e-07 -2.503642e-07 -125.40882 0 1723966 -125.40882 -125.40882 -7.9429976e-09 -1.4463981e-08 -2.8095196e-08 1.8730185e-08 -125.40882 0 Loop time of 2.83473 on 1 procs for 992 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.4083723 -125.408819045 -125.408819045 Force two-norm initial, final = 0.285717 9.18277e-11 Force max component initial, final = 0.270797 6.94029e-11 Final line search alpha, max atom move = 1 6.94029e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2978 | 2.2978 | 2.2978 | 0.0 | 81.06 Neigh | 0.091254 | 0.091254 | 0.091254 | 0.0 | 3.22 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 4.57 Output | 0.015883 | 0.015883 | 0.015883 | 0.0 | 0.56 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.2992 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 1723966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723966 -125.43675 -125.43675 -58.396926 25.467095 -27.674729 -172.98314 -125.43675 0 1724000 -125.43772 -125.43772 -3.7082997 2.9632255 3.247279 -17.335404 -125.43772 0 1724100 -125.43782 -125.43782 3.5872743 2.3956882 0.1361688 8.229966 -125.43782 0 1724200 -125.43783 -125.43783 -0.19409528 -0.46108218 -0.42609386 0.30489018 -125.43783 0 1724300 -125.43783 -125.43783 -0.023833232 0.046651485 -0.07177762 -0.046373561 -125.43783 0 1724400 -125.43783 -125.43783 -0.05074913 -0.053684236 -0.045422301 -0.053140855 -125.43783 0 1724500 -125.43783 -125.43783 0.00084289581 0.00033544736 0.0014881011 0.00070513895 -125.43783 0 1724600 -125.43783 -125.43783 -1.1353819e-06 -2.6441508e-05 1.5363121e-05 7.6722416e-06 -125.43783 0 1724604 -125.43783 -125.43783 1.2137141e-06 -0.00018735702 0.00028023761 -8.9239452e-05 -125.43783 0 Loop time of 2.06328 on 1 procs for 638 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.436745776 -125.437828026 -125.437828026 Force two-norm initial, final = 0.447198 8.64955e-07 Force max component initial, final = 0.427311 6.9214e-07 Final line search alpha, max atom move = 1 6.9214e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 71.50 Neigh | 0.32851 | 0.32851 | 0.32851 | 0.0 | 15.92 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 6.41 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.1263 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 124 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 : 1724604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724604 -125.47482 -125.47482 -76.668734 35.724438 -37.329173 -228.40147 -125.47482 0 1724700 -125.4767 -125.4767 -5.4181029 -8.4150427 -5.4625712 -2.3766946 -125.4767 0 1724800 -125.47673 -125.47673 -0.45376192 -0.73709907 -0.46943961 -0.15474707 -125.47673 0 1724900 -125.47673 -125.47673 -0.33712004 -0.69312077 -0.1650887 -0.15315065 -125.47673 0 1725000 -125.47673 -125.47673 -0.16542426 -0.19254505 -0.095602754 -0.20812498 -125.47673 0 1725100 -125.47673 -125.47673 -0.0040659566 0.0020563632 -0.0032895387 -0.010964694 -125.47673 0 1725200 -125.47673 -125.47673 -0.004002185 -0.0062698936 -0.002945612 -0.0027910493 -125.47673 0 1725300 -125.47673 -125.47673 -0.001822229 -0.0017420973 -0.00157349 -0.0021510995 -125.47673 0 1725400 -125.47673 -125.47673 -1.4696861e-05 -3.6015057e-05 6.0039474e-05 -6.8115001e-05 -125.47673 0 1725442 -125.47673 -125.47673 -3.8808023e-05 -4.8366457e-05 -2.6640128e-05 -4.1417482e-05 -125.47673 0 Loop time of 2.66062 on 1 procs for 838 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 = -125.474820697 -125.47673393 -125.47673393 Force two-norm initial, final = 0.591422 1.70575e-07 Force max component initial, final = 0.564104 1.1942e-07 Final line search alpha, max atom move = 1 1.1942e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0475 | 2.0475 | 2.0475 | 0.0 | 76.95 Neigh | 0.24722 | 0.24722 | 0.24722 | 0.0 | 9.29 Comm | 0.094134 | 0.094134 | 0.094134 | 0.0 | 3.54 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.04 Other | | 0.2706 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725442 -125.52171 -125.52171 -93.955224 42.583198 -48.863646 -275.58522 -125.52171 0 1725500 -125.52444 -125.52444 -7.8970238 -2.9609366 -7.0197469 -13.710388 -125.52444 0 1725600 -125.52454 -125.52454 -2.2814951 -11.067286 3.5433502 0.67945028 -125.52454 0 1725700 -125.52455 -125.52455 0.5179131 1.1029174 0.71916792 -0.26834605 -125.52455 0 1725800 -125.52455 -125.52455 0.57802365 1.5534184 -0.92710072 1.1077533 -125.52455 0 1725900 -125.52455 -125.52455 0.29238739 -0.02330158 0.59460807 0.30585566 -125.52455 0 1726000 -125.52455 -125.52455 0.02233669 0.029684266 0.032231905 0.0050938978 -125.52455 0 1726100 -125.52455 -125.52455 0.027446215 0.008264888 0.060298125 0.013775633 -125.52455 0 1726200 -125.52455 -125.52455 6.782694e-05 -4.4638179e-05 -0.00015773555 0.00040585455 -125.52455 0 1726300 -125.52455 -125.52455 5.2315701e-07 -3.0741444e-06 3.2458377e-06 1.3977778e-06 -125.52455 0 1726400 -125.52455 -125.52455 1.7230432e-07 2.4211728e-07 1.9236697e-07 8.2428693e-08 -125.52455 0 1726499 -125.52455 -125.52455 -6.4290375e-10 -1.5122843e-09 2.2932577e-10 -6.4575269e-10 -125.52455 0 Loop time of 3.44003 on 1 procs for 1057 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.521711718 -125.524553081 -125.524553081 Force two-norm initial, final = 0.714937 6.64144e-12 Force max component initial, final = 0.680473 3.73276e-12 Final line search alpha, max atom move = 1 3.73276e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5501 | 2.5501 | 2.5501 | 0.0 | 74.13 Neigh | 0.40274 | 0.40274 | 0.40274 | 0.0 | 11.71 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 4.04 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.04 Other | | 0.3467 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 180 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726499 -125.57562 -125.57562 -106.47305 50.112058 -58.802173 -310.72905 -125.57562 0 1726500 -125.57579 -125.57579 46.117806 89.868524 48.045869 0.43902602 -125.57579 0 1726600 -125.57925 -125.57925 0.060660359 -0.55580445 1.6244184 -0.88663291 -125.57925 0 1726700 -125.5793 -125.5793 -1.2775667 -0.76615987 -2.6356436 -0.43089668 -125.5793 0 1726800 -125.5793 -125.5793 0.19172944 0.21219521 -0.029502719 0.39249583 -125.5793 0 1726900 -125.5793 -125.5793 0.10916339 0.13961559 0.033768169 0.15410641 -125.5793 0 1727000 -125.5793 -125.5793 0.063935701 0.089151671 0.10270374 -4.8305177e-05 -125.5793 0 1727100 -125.5793 -125.5793 0.13081716 -0.015392007 0.23113409 0.17670939 -125.5793 0 1727200 -125.5793 -125.5793 0.055162275 0.01224228 0.047945157 0.10529939 -125.5793 0 1727300 -125.5793 -125.5793 -0.00030089936 -0.0010131232 -0.00048235853 0.00059278371 -125.5793 0 1727372 -125.5793 -125.5793 -2.7188363e-05 7.6866401e-05 7.7016442e-05 -0.00023544793 -125.5793 0 Loop time of 2.77828 on 1 procs for 873 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 = -125.575624922 -125.579300498 -125.579300498 Force two-norm initial, final = 0.80837 6.45554e-07 Force max component initial, final = 0.767025 5.81221e-07 Final line search alpha, max atom move = 1 5.81221e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1087 | 2.1087 | 2.1087 | 0.0 | 75.90 Neigh | 0.2798 | 0.2798 | 0.2798 | 0.0 | 10.07 Comm | 0.081666 | 0.081666 | 0.081666 | 0.0 | 2.94 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.3068 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48809 ave 48809 max 48809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48809 Ave neighs/atom = 420.767 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727372 -125.63325 -125.63325 -109.42007 59.065216 -65.762059 -321.56338 -125.63325 0 1727400 -125.63692 -125.63692 7.8439279 13.58169 -1.144849 11.094943 -125.63692 0 1727500 -125.63727 -125.63727 -0.24339182 -5.3028438 -1.651406 6.2240743 -125.63727 0 1727600 -125.63728 -125.63728 -0.63758321 -0.25348523 -1.6172094 -0.042054991 -125.63728 0 1727700 -125.63728 -125.63728 0.32152691 1.1395878 0.49085722 -0.66586427 -125.63728 0 1727800 -125.63728 -125.63728 -0.24587815 -0.13512845 -0.27511201 -0.32739399 -125.63728 0 1727900 -125.63728 -125.63728 0.014841464 0.16690034 -0.086928778 -0.035447169 -125.63728 0 1728000 -125.63728 -125.63728 0.0034368954 0.049283229 -0.073921286 0.034948744 -125.63728 0 1728100 -125.63728 -125.63728 0.01331998 0.015038216 0.01252856 0.012393163 -125.63728 0 1728200 -125.63728 -125.63728 -0.0088406419 -0.015398138 -0.020566023 0.0094422355 -125.63728 0 1728300 -125.63728 -125.63728 0.00026290962 0.00016225483 0.00021723113 0.00040924289 -125.63728 0 1728400 -125.63728 -125.63728 9.3849391e-05 4.297555e-05 0.00032711936 -8.8546742e-05 -125.63728 0 1728489 -125.63728 -125.63728 2.447888e-06 3.0595197e-06 2.9693662e-06 1.314778e-06 -125.63728 0 Loop time of 3.51823 on 1 procs for 1117 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.633251372 -125.637284121 -125.637284121 Force two-norm initial, final = 0.841959 1.10276e-08 Force max component initial, final = 0.793506 7.54625e-09 Final line search alpha, max atom move = 1 7.54625e-09 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6841 | 2.6841 | 2.6841 | 0.0 | 76.29 Neigh | 0.29775 | 0.29775 | 0.29775 | 0.0 | 8.46 Comm | 0.1498 | 0.1498 | 0.1498 | 0.0 | 4.26 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.04 Other | | 0.3851 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48802 Ave neighs/atom = 420.707 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728489 -125.68839 -125.68839 -102.76748 64.189081 -71.675539 -300.81597 -125.68839 0 1728500 -125.69121 -125.69121 117.66906 104.05497 186.6473 62.304914 -125.69121 0 1728600 -125.69192 -125.69192 -4.6108954 5.1979333 -11.260196 -7.7704233 -125.69192 0 1728700 -125.69197 -125.69197 -0.040940548 0.16395406 -0.24623747 -0.040538233 -125.69197 0 1728800 -125.69197 -125.69197 0.16953116 0.047775059 0.20069089 0.26012753 -125.69197 0 1728900 -125.69197 -125.69197 0.0056678807 -0.025970976 0.053786328 -0.010811709 -125.69197 0 1729000 -125.69197 -125.69197 0.00033280331 0.0016781167 0.0015593458 -0.0022390525 -125.69197 0 1729100 -125.69197 -125.69197 9.1402255e-06 8.6240704e-06 9.2679789e-06 9.5286272e-06 -125.69197 0 1729200 -125.69197 -125.69197 -7.9430208e-07 -7.78941e-07 -8.7578958e-07 -7.2817565e-07 -125.69197 0 1729273 -125.69197 -125.69197 -5.7683864e-09 -2.1866856e-10 -8.7245233e-09 -8.3619674e-09 -125.69197 0 Loop time of 2.5978 on 1 procs for 784 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.688385549 -125.691967264 -125.691967264 Force two-norm initial, final = 0.797028 4.28375e-11 Force max component initial, final = 0.742061 2.15175e-11 Final line search alpha, max atom move = 1 2.15175e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9592 | 1.9592 | 1.9592 | 0.0 | 75.42 Neigh | 0.29475 | 0.29475 | 0.29475 | 0.0 | 11.35 Comm | 0.075786 | 0.075786 | 0.075786 | 0.0 | 2.92 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.04 Other | | 0.267 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 Neighbor list builds = 126 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 : 1729273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729273 -125.73181 -125.73181 -79.354389 67.246327 -72.795655 -232.51384 -125.73181 0 1729300 -125.73367 -125.73367 -59.459009 -67.674701 -37.728822 -72.973503 -125.73367 0 1729400 -125.73394 -125.73394 12.169306 25.123487 0.16795189 11.21648 -125.73394 0 1729500 -125.73395 -125.73395 -1.5131234 -1.1469219 -0.59149673 -2.8009517 -125.73395 0 1729600 -125.73395 -125.73395 0.23637216 0.39843668 -0.52816511 0.83884491 -125.73395 0 1729700 -125.73395 -125.73395 -0.05747033 -0.075079131 0.015136177 -0.11246804 -125.73395 0 1729800 -125.73395 -125.73395 0.000142178 -0.000500061 0.0023114739 -0.0013848789 -125.73395 0 1729900 -125.73395 -125.73395 1.2273978e-05 1.4542599e-05 8.4282986e-06 1.3851037e-05 -125.73395 0 1730000 -125.73395 -125.73395 -2.8431279e-06 -3.5999462e-06 -1.9935749e-06 -2.9358625e-06 -125.73395 0 1730095 -125.73395 -125.73395 1.5834432e-09 2.9305042e-09 4.053914e-10 1.414434e-09 -125.73395 0 Loop time of 2.33238 on 1 procs for 822 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 = -125.731807052 -125.733953212 -125.733953212 Force two-norm initial, final = 0.636952 8.82654e-12 Force max component initial, final = 0.573396 7.22387e-12 Final line search alpha, max atom move = 1 7.22387e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7936 | 1.7936 | 1.7936 | 0.0 | 76.90 Neigh | 0.27279 | 0.27279 | 0.27279 | 0.0 | 11.70 Comm | 0.084801 | 0.084801 | 0.084801 | 0.0 | 3.64 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.04 Other | | 0.1799 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730095 -125.75177 -125.75177 -34.32711 68.742264 -66.541347 -105.18225 -125.75177 0 1730100 -125.75201 -125.75201 -88.14151 -16.280604 -161.05285 -87.091076 -125.75201 0 1730200 -125.75222 -125.75222 0.067717109 -0.45342687 0.1537374 0.5028408 -125.75222 0 1730300 -125.75222 -125.75222 0.16700557 0.16150714 0.28602869 0.05348087 -125.75222 0 1730400 -125.75222 -125.75222 0.32166538 0.50795165 0.42156315 0.035481328 -125.75222 0 1730500 -125.75223 -125.75223 -0.35748565 -0.38525363 -0.29694821 -0.39025513 -125.75223 0 1730600 -125.75223 -125.75223 -0.004796262 -0.004091172 -0.004348664 -0.0059489501 -125.75223 0 1730700 -125.75223 -125.75223 -3.1269268e-06 5.2559377e-05 5.6120419e-05 -0.00011806058 -125.75223 0 1730800 -125.75223 -125.75223 1.834969e-08 1.4364836e-08 1.9559715e-08 2.112452e-08 -125.75223 0 1730900 -125.75223 -125.75223 2.361437e-09 -1.7813864e-08 4.1212474e-09 2.0776928e-08 -125.75223 0 1730904 -125.75223 -125.75223 -1.2973795e-08 -1.2820986e-08 -9.4265661e-09 -1.6673833e-08 -125.75223 0 Loop time of 1.81164 on 1 procs for 809 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 = -125.75177352 -125.752225452 -125.752225452 Force two-norm initial, final = 0.355623 5.91764e-11 Force max component initial, final = 0.259329 4.11111e-11 Final line search alpha, max atom move = 1 4.11111e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 80.44 Neigh | 0.067699 | 0.067699 | 0.067699 | 0.0 | 3.74 Comm | 0.065766 | 0.065766 | 0.065766 | 0.0 | 3.63 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.2196 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1730904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730904 -125.73842 -125.73842 27.744281 63.328632 -54.35759 74.261802 -125.73842 0 1731000 -125.73864 -125.73864 -2.1014924 -1.4078387 -1.9008042 -2.9958344 -125.73864 0 1731100 -125.73864 -125.73864 0.76417262 1.0227137 0.89343591 0.37636822 -125.73864 0 1731200 -125.73864 -125.73864 0.038343728 0.0036522352 -0.010160633 0.12153958 -125.73864 0 1731300 -125.73864 -125.73864 -0.0029855707 -0.022072196 -0.020246174 0.033361658 -125.73864 0 1731400 -125.73864 -125.73864 -0.0045835532 -0.0092846282 -0.0036032892 -0.00086274224 -125.73864 0 1731500 -125.73864 -125.73864 0.0029625187 0.0030197599 0.0025305162 0.0033372801 -125.73864 0 1731600 -125.73864 -125.73864 0.00043511221 0.00056788621 -0.00026360988 0.0010010603 -125.73864 0 1731700 -125.73864 -125.73864 5.9003168e-08 -1.7085852e-07 -4.2536704e-08 3.9040473e-07 -125.73864 0 1731743 -125.73864 -125.73864 1.4624016e-09 -8.147063e-08 5.5534459e-08 3.0323375e-08 -125.73864 0 Loop time of 1.8532 on 1 procs for 839 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 = -125.738422613 -125.738637997 -125.738637997 Force two-norm initial, final = 0.278657 2.87629e-10 Force max component initial, final = 0.183077 2.00845e-10 Final line search alpha, max atom move = 1 2.00845e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5225 | 1.5225 | 1.5225 | 0.0 | 82.15 Neigh | 0.045532 | 0.045532 | 0.045532 | 0.0 | 2.46 Comm | 0.057786 | 0.057786 | 0.057786 | 0.0 | 3.12 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.06 Other | | 0.226 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1731743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731743 -125.69025 -125.69025 98.319287 53.298721 -33.645574 275.30471 -125.69025 0 1731800 -125.69275 -125.69275 -12.681848 19.691752 -31.959717 -25.777579 -125.69275 0 1731900 -125.69286 -125.69286 -0.28565379 -0.48985135 -0.13407263 -0.23303737 -125.69286 0 1732000 -125.69286 -125.69286 -0.14727332 -0.085794049 -0.032631805 -0.3233941 -125.69286 0 1732100 -125.69286 -125.69286 0.00023931053 0.0022787931 -0.00095202263 -0.00060883884 -125.69286 0 1732200 -125.69286 -125.69286 0.0005216167 -0.0017501933 0.0015106453 0.0018043981 -125.69286 0 1732300 -125.69286 -125.69286 0.0033683676 0.0050988389 0.0022613243 0.0027449396 -125.69286 0 1732400 -125.69286 -125.69286 0.00036104524 0.00086202387 0.00017366471 4.7447123e-05 -125.69286 0 1732500 -125.69286 -125.69286 3.6896669e-07 9.3923926e-06 -1.5302639e-05 7.0171466e-06 -125.69286 0 1732552 -125.69286 -125.69286 6.3518483e-08 9.717253e-08 -3.1147282e-08 1.245302e-07 -125.69286 0 Loop time of 2.40227 on 1 procs for 809 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 = -125.69025237 -125.692862029 -125.692862029 Force two-norm initial, final = 0.713482 4.01927e-10 Force max component initial, final = 0.678754 3.07007e-10 Final line search alpha, max atom move = 1 3.07007e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6915 | 1.6915 | 1.6915 | 0.0 | 70.41 Neigh | 0.29988 | 0.29988 | 0.29988 | 0.0 | 12.48 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 4.20 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.3088 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732552 -125.61629 -125.61629 153.44036 33.670412 -15.44798 442.09866 -125.61629 0 1732600 -125.62237 -125.62237 -25.123284 -44.01189 -56.438218 25.080254 -125.62237 0 1732700 -125.6227 -125.6227 0.5765248 8.11164 -2.5289527 -3.8531129 -125.6227 0 1732800 -125.62271 -125.62271 -0.38587198 -0.33490898 -0.91596116 0.093254193 -125.62271 0 1732900 -125.62271 -125.62271 -0.00091978071 -0.0028294387 -0.0022181358 0.0022882323 -125.62271 0 1733000 -125.62271 -125.62271 -0.00074153078 -0.0022284766 -0.0024759613 0.0024798456 -125.62271 0 1733100 -125.62271 -125.62271 -8.5775583e-07 2.7186544e-05 4.8979401e-05 -7.8739213e-05 -125.62271 0 1733200 -125.62271 -125.62271 -1.696852e-08 -1.8019514e-08 1.1095871e-08 -4.3981917e-08 -125.62271 0 1733300 -125.62271 -125.62271 -1.3636967e-09 2.3965465e-09 -2.5037938e-09 -3.9838428e-09 -125.62271 0 1733335 -125.62271 -125.62271 -3.1376452e-10 -3.6133211e-09 -4.0743403e-09 6.7463679e-09 -125.62271 0 Loop time of 1.4334 on 1 procs for 783 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 = -125.616289887 -125.622711025 -125.622711025 Force two-norm initial, final = 1.12213 2.32574e-11 Force max component initial, final = 1.09025 1.66357e-11 Final line search alpha, max atom move = 1 1.66357e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 76.85 Neigh | 0.11365 | 0.11365 | 0.11365 | 0.0 | 7.93 Comm | 0.062701 | 0.062701 | 0.062701 | 0.0 | 4.37 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.1543 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733335 -125.53024 -125.53024 184.78263 10.058654 -0.80096599 545.0902 -125.53024 0 1733400 -125.53937 -125.53937 -26.363014 -82.057174 -17.14457 20.112703 -125.53937 0 1733500 -125.5396 -125.5396 -0.081594953 -3.1479989 -4.8131027 7.7163167 -125.5396 0 1733600 -125.5396 -125.5396 0.89411401 0.50734683 1.0261021 1.1488931 -125.5396 0 1733700 -125.5396 -125.5396 0.0055585401 -0.037817974 -0.12946246 0.18395605 -125.5396 0 1733800 -125.5396 -125.5396 0.036212633 0.10289585 0.13399931 -0.12825726 -125.5396 0 1733900 -125.5396 -125.5396 0.046415839 0.054951084 -0.013432413 0.097728846 -125.5396 0 1734000 -125.5396 -125.5396 0.034596325 0.028094237 -0.066416956 0.14211169 -125.5396 0 1734100 -125.5396 -125.5396 -0.0063583908 -0.0039193681 -0.0064187741 -0.0087370304 -125.5396 0 1734200 -125.5396 -125.5396 -0.00010384302 0.00092404498 -0.00088323787 -0.00035233618 -125.5396 0 1734300 -125.5396 -125.5396 -1.8882271e-05 1.5114442e-05 -0.00022299742 0.00015123617 -125.5396 0 1734400 -125.5396 -125.5396 -4.3332516e-05 -3.700488e-05 -4.7963983e-05 -4.5028686e-05 -125.5396 0 1734500 -125.5396 -125.5396 2.2862865e-08 2.3904083e-08 1.4625998e-08 3.0058515e-08 -125.5396 0 1734559 -125.5396 -125.5396 4.2205242e-10 1.7320206e-09 1.7970155e-10 -6.4556494e-10 -125.5396 0 Loop time of 2.7603 on 1 procs for 1224 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 = -125.530238792 -125.539604946 -125.539604946 Force two-norm initial, final = 1.3791 6.06491e-12 Force max component initial, final = 1.34476 4.27554e-12 Final line search alpha, max atom move = 1 4.27554e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0864 | 2.0864 | 2.0864 | 0.0 | 75.59 Neigh | 0.28677 | 0.28677 | 0.28677 | 0.0 | 10.39 Comm | 0.081416 | 0.081416 | 0.081416 | 0.0 | 2.95 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.05 Other | | 0.304 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 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 : 1734559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734559 -125.44324 -125.44324 195.42218 -7.7378166 9.0781708 584.92618 -125.44324 0 1734600 -125.45293 -125.45293 -12.54701 3.3521066 -46.719968 5.7268306 -125.45293 0 1734700 -125.45364 -125.45364 1.4006066 2.0369536 -0.12894245 2.2938087 -125.45364 0 1734800 -125.45366 -125.45366 0.21830527 0.14103153 0.66017374 -0.14628946 -125.45366 0 1734900 -125.45366 -125.45366 0.1782572 0.41859708 -0.13795018 0.25412469 -125.45366 0 1735000 -125.45366 -125.45366 0.16566881 0.24700438 0.030203549 0.2197985 -125.45366 0 1735100 -125.45366 -125.45366 0.042216637 0.096796098 0.022440788 0.0074130242 -125.45366 0 1735200 -125.45366 -125.45366 0.013434886 0.016729662 0.020147855 0.0034271424 -125.45366 0 1735300 -125.45366 -125.45366 -2.4813207e-05 3.5776653e-05 -0.00020547546 9.5259188e-05 -125.45366 0 1735400 -125.45366 -125.45366 0.00013291067 0.00023806116 0.00017926478 -1.8593915e-05 -125.45366 0 1735500 -125.45366 -125.45366 -1.4717657e-07 -6.0361368e-09 -1.7853425e-07 -2.5695932e-07 -125.45366 0 1735600 -125.45366 -125.45366 4.5247613e-09 1.8626278e-10 -2.2977591e-09 1.568578e-08 -125.45366 0 1735641 -125.45366 -125.45366 3.171213e-10 2.1169974e-09 1.9833103e-10 -1.3639645e-09 -125.45366 0 Loop time of 2.56078 on 1 procs for 1082 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 = -125.443244518 -125.453664992 -125.453664992 Force two-norm initial, final = 1.47949 7.56953e-12 Force max component initial, final = 1.44374 5.22866e-12 Final line search alpha, max atom move = 1 5.22866e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0164 | 2.0164 | 2.0164 | 0.0 | 78.74 Neigh | 0.21017 | 0.21017 | 0.21017 | 0.0 | 8.21 Comm | 0.068095 | 0.068095 | 0.068095 | 0.0 | 2.66 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.05 Other | | 0.2646 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48695 ave 48695 max 48695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48695 Ave neighs/atom = 419.784 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735641 -125.36176 -125.36176 189.31436 -18.884149 13.402321 573.42491 -125.36176 0 1735700 -125.37116 -125.37116 0.10394017 27.377927 -19.179859 -7.8862473 -125.37116 0 1735800 -125.37157 -125.37157 14.525824 17.021353 8.4534659 18.102654 -125.37157 0 1735900 -125.37159 -125.37159 0.2351493 -0.028404298 -0.1162696 0.85012181 -125.37159 0 1736000 -125.37159 -125.37159 0.14028136 0.07515565 0.15636092 0.18932751 -125.37159 0 1736100 -125.37159 -125.37159 0.0034640864 -0.0014886502 0.0065884535 0.0052924559 -125.37159 0 1736200 -125.37159 -125.37159 0.00036921427 0.0004088232 -0.00043954954 0.0011383691 -125.37159 0 1736300 -125.37159 -125.37159 0.0013650134 0.0011504349 0.0027113026 0.00023330262 -125.37159 0 1736400 -125.37159 -125.37159 -3.9734717e-07 -7.1447197e-06 -5.6664447e-06 1.1619123e-05 -125.37159 0 1736500 -125.37159 -125.37159 3.0455488e-08 8.1974533e-09 4.9843915e-08 3.3325096e-08 -125.37159 0 1736600 -125.37159 -125.37159 -1.5848659e-09 -2.9956682e-10 -4.3567925e-09 -9.8238443e-11 -125.37159 0 1736700 -125.37159 -125.37159 5.6600928e-10 -1.1861178e-11 1.5191069e-09 1.907821e-10 -125.37159 0 1736779 -125.37159 -125.37159 4.5479008e-10 1.2146239e-10 4.5741085e-10 7.8549699e-10 -125.37159 0 Loop time of 2.17607 on 1 procs for 1138 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 = -125.361762567 -125.371593209 -125.371593209 Force two-norm initial, final = 1.45095 2.58578e-12 Force max component initial, final = 1.41609 1.93972e-12 Final line search alpha, max atom move = 1 1.93972e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.687 | 1.687 | 1.687 | 0.0 | 77.53 Neigh | 0.20727 | 0.20727 | 0.20727 | 0.0 | 9.52 Comm | 0.068463 | 0.068463 | 0.068463 | 0.0 | 3.15 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.06 Other | | 0.2118 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736779 -125.28888 -125.28888 174.11312 -26.018704 14.750338 533.60772 -125.28888 0 1736800 -125.29621 -125.29621 -55.055811 -28.153731 -93.993666 -43.020037 -125.29621 0 1736900 -125.29722 -125.29722 -1.585752 -1.5429894 -2.4835514 -0.7307152 -125.29722 0 1737000 -125.29726 -125.29726 -0.072565322 -0.11197008 0.35430583 -0.46003172 -125.29726 0 1737100 -125.29726 -125.29726 -0.41576253 -0.58817898 -1.0010235 0.3419149 -125.29726 0 1737200 -125.29726 -125.29726 0.28000636 0.5295526 -0.061243145 0.37170964 -125.29726 0 1737300 -125.29726 -125.29726 -0.0066728649 -0.0033812513 -0.021948129 0.0053107858 -125.29726 0 1737400 -125.29726 -125.29726 0.0070419355 -0.028128245 0.059344161 -0.01009011 -125.29726 0 1737500 -125.29726 -125.29726 -0.002783602 -0.0022096323 0.0095430581 -0.015684232 -125.29726 0 1737600 -125.29726 -125.29726 -0.044985925 -0.051007016 -0.033309747 -0.050641014 -125.29726 0 1737700 -125.29726 -125.29726 -0.00095889999 -0.00044580541 -0.0019713553 -0.00045953932 -125.29726 0 1737800 -125.29726 -125.29726 4.444627e-06 -0.00023324389 0.00024548793 1.0898428e-06 -125.29726 0 1737900 -125.29726 -125.29726 -1.4321605e-06 -1.1008575e-06 -1.0779664e-06 -2.1176575e-06 -125.29726 0 1738000 -125.29726 -125.29726 1.2957866e-10 -3.8320715e-10 1.0749e-09 -3.0295686e-10 -125.29726 0 1738013 -125.29726 -125.29726 -2.0028871e-10 -1.4481561e-09 -3.3734458e-10 1.1846346e-09 -125.29726 0 Loop time of 1.88167 on 1 procs for 1234 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 = -125.288876838 -125.29725737 -125.29725737 Force two-norm initial, final = 1.35056 4.84801e-12 Force max component initial, final = 1.31845 3.58027e-12 Final line search alpha, max atom move = 1 3.58027e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 80.06 Neigh | 0.11958 | 0.11958 | 0.11958 | 0.0 | 6.35 Comm | 0.07023 | 0.07023 | 0.07023 | 0.0 | 3.73 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.07 Other | | 0.1837 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738013 -125.22612 -125.22612 150.76818 -29.881783 14.989546 467.19677 -125.22612 0 1738100 -125.2325 -125.2325 -6.7076265 5.4426317 -3.8599831 -21.705528 -125.2325 0 1738200 -125.23262 -125.23262 0.1525092 0.93592772 -0.19397446 -0.28442566 -125.23262 0 1738300 -125.23262 -125.23262 -0.25482088 -0.16027743 -0.3757202 -0.22846501 -125.23262 0 1738400 -125.23262 -125.23262 -0.24856005 -0.66965004 0.22648051 -0.30251061 -125.23262 0 1738500 -125.23262 -125.23262 -0.10828698 -0.17472076 -0.18073401 0.030593836 -125.23262 0 1738600 -125.23262 -125.23262 -0.050154424 -0.1112977 -0.032242237 -0.0069233364 -125.23262 0 1738700 -125.23262 -125.23262 -0.0018047444 -0.0019011336 0.00097896804 -0.0044920675 -125.23262 0 1738800 -125.23262 -125.23262 -7.8335898e-05 -0.0011974485 0.0015689935 -0.00060655269 -125.23262 0 1738900 -125.23262 -125.23262 -4.2249746e-06 -9.5646474e-06 -5.3119496e-06 2.2016733e-06 -125.23262 0 1739000 -125.23262 -125.23262 -5.057252e-08 -7.5339103e-08 -9.7502743e-08 2.1124286e-08 -125.23262 0 1739065 -125.23262 -125.23262 -9.3634438e-10 -1.0107082e-09 -1.20834e-09 -5.8998493e-10 -125.23262 0 Loop time of 1.73417 on 1 procs for 1052 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 = -125.226123704 -125.232622117 -125.232622117 Force two-norm initial, final = 1.18391 6.3796e-12 Force max component initial, final = 1.15495 2.98831e-12 Final line search alpha, max atom move = 1 2.98831e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3616 | 1.3616 | 1.3616 | 0.0 | 78.52 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 7.60 Comm | 0.059389 | 0.059389 | 0.059389 | 0.0 | 3.42 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0099573 | 0.0099573 | 0.0099573 | 0.0 | 0.57 Other | | 0.1712 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739065 -125.17344 -125.17344 125.83359 -30.948561 11.545542 396.90378 -125.17344 0 1739100 -125.17781 -125.17781 7.2289236 9.3429394 3.5876637 8.7561676 -125.17781 0 1739200 -125.17816 -125.17816 -0.17210619 -0.66543158 0.96527222 -0.81615922 -125.17816 0 1739300 -125.17816 -125.17816 0.023305367 0.67582324 -0.32281159 -0.28309554 -125.17816 0 1739400 -125.17816 -125.17816 0.10726301 0.1208165 -0.071465253 0.2724378 -125.17816 0 1739500 -125.17816 -125.17816 -0.050433925 -0.087707504 -0.0033475013 -0.06024677 -125.17816 0 1739600 -125.17816 -125.17816 -0.0026649628 0.0013032528 -0.0019373425 -0.0073607988 -125.17816 0 1739695 -125.17816 -125.17816 0.0025037722 -0.0034858593 0.0059060136 0.0050911622 -125.17816 0 Loop time of 1.25047 on 1 procs for 630 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 = -125.173435094 -125.178160528 -125.178160528 Force two-norm initial, final = 1.00664 2.44692e-05 Force max component initial, final = 0.981623 1.46119e-05 Final line search alpha, max atom move = 1 1.46119e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93796 | 0.93796 | 0.93796 | 0.0 | 75.01 Neigh | 0.12509 | 0.12509 | 0.12509 | 0.0 | 10.00 Comm | 0.050491 | 0.050491 | 0.050491 | 0.0 | 4.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1361 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 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 : 1739695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739695 -125.13066 -125.13066 101.53873 -28.973463 10.315607 323.27406 -125.13066 0 1739700 -125.13239 -125.13239 -377.12682 -427.61993 -407.77168 -295.98886 -125.13239 0 1739800 -125.13381 -125.13381 -3.0131314 -0.44013382 -9.0970903 0.49782999 -125.13381 0 1739900 -125.13385 -125.13385 0.44694846 -1.1015662 -0.69925391 3.1416655 -125.13385 0 1740000 -125.13385 -125.13385 0.11068181 0.57503545 0.062110956 -0.30510096 -125.13385 0 1740100 -125.13385 -125.13385 0.015383947 0.01325164 0.015881328 0.017018873 -125.13385 0 1740200 -125.13385 -125.13385 0.00060879326 9.9194405e-05 -0.0019952188 0.0037224042 -125.13385 0 1740300 -125.13385 -125.13385 0.00010571719 -0.0002374713 0.00022382653 0.00033079633 -125.13385 0 1740400 -125.13385 -125.13385 -1.5117712e-06 -1.2867178e-06 -2.7818639e-06 -4.6673179e-07 -125.13385 0 1740500 -125.13385 -125.13385 -2.1168235e-08 -8.0410119e-08 3.309254e-08 -1.6187127e-08 -125.13385 0 1740600 -125.13385 -125.13385 3.466073e-09 3.3442169e-09 7.0331979e-10 6.3506822e-09 -125.13385 0 1740602 -125.13385 -125.13385 3.0587523e-09 5.9081666e-09 5.6252606e-09 -2.3571703e-09 -125.13385 0 Loop time of 1.47313 on 1 procs for 907 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 = -125.130663336 -125.133847182 -125.133847182 Force two-norm initial, final = 0.820845 2.15814e-11 Force max component initial, final = 0.799834 1.46231e-11 Final line search alpha, max atom move = 1 1.46231e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 79.17 Neigh | 0.12019 | 0.12019 | 0.12019 | 0.0 | 8.16 Comm | 0.054266 | 0.054266 | 0.054266 | 0.0 | 3.68 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.07 Other | | 0.1311 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740602 -125.09746 -125.09746 80.288593 -21.50744 9.31671 253.05651 -125.09746 0 1740700 -125.09939 -125.09939 -0.05171282 0.87628662 -0.36522286 -0.66620223 -125.09939 0 1740800 -125.09942 -125.09942 0.0084311322 -0.0064518536 0.03046084 0.0012844102 -125.09942 0 1740900 -125.09942 -125.09942 0.50366552 1.0502971 -0.13962038 0.60031985 -125.09942 0 1741000 -125.09942 -125.09942 -0.025342986 -0.043918627 -0.02364683 -0.0084635002 -125.09942 0 1741046 -125.09942 -125.09942 -0.0010457534 0.0063938536 -0.00636787 -0.0031632437 -125.09942 0 Loop time of 0.824966 on 1 procs for 444 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 = -125.097463169 -125.099424715 -125.099424715 Force two-norm initial, final = 0.642272 2.37747e-05 Force max component initial, final = 0.626307 1.58291e-05 Final line search alpha, max atom move = 1 1.58291e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59378 | 0.59378 | 0.59378 | 0.0 | 71.98 Neigh | 0.093012 | 0.093012 | 0.093012 | 0.0 | 11.27 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 3.30 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.1104 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1741046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741046 -125.07356 -125.07356 56.133637 -18.877919 5.7373963 181.54144 -125.07356 0 1741100 -125.07454 -125.07454 -20.962286 0.66785046 -32.382835 -31.171874 -125.07454 0 1741200 -125.07459 -125.07459 0.55505278 0.53405938 1.2139605 -0.082861552 -125.07459 0 1741300 -125.07459 -125.07459 0.038014533 0.037099223 0.038156206 0.03878817 -125.07459 0 1741400 -125.07459 -125.07459 -0.57019993 -0.52852376 -0.47885306 -0.70322296 -125.07459 0 1741500 -125.07459 -125.07459 -0.0054886052 -0.0089629469 0.0014290914 -0.0089319602 -125.07459 0 1741600 -125.07459 -125.07459 -0.0090477455 -0.015894293 -0.00076654018 -0.010482403 -125.07459 0 1741679 -125.07459 -125.07459 0.012099606 0.01944672 0.0053967068 0.011455392 -125.07459 0 Loop time of 1.22835 on 1 procs for 633 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 = -125.073563669 -125.074590769 -125.074590769 Force two-norm initial, final = 0.461516 5.77802e-05 Force max component initial, final = 0.449428 4.81527e-05 Final line search alpha, max atom move = 1 4.81527e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92292 | 0.92292 | 0.92292 | 0.0 | 75.13 Neigh | 0.087734 | 0.087734 | 0.087734 | 0.0 | 7.14 Comm | 0.073543 | 0.073543 | 0.073543 | 0.0 | 5.99 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.1433 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1741679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741679 -125.05862 -125.05862 34.569461 -12.832692 3.2644424 113.27663 -125.05862 0 1741700 -125.05897 -125.05897 -1.5276016 0.28988792 -1.444571 -3.4281218 -125.05897 0 1741800 -125.05902 -125.05902 -0.58101691 0.96690964 -1.5105589 -1.1994015 -125.05902 0 1741900 -125.05902 -125.05902 0.037409644 0.049456575 0.04164482 0.021127537 -125.05902 0 1742000 -125.05902 -125.05902 -0.012757599 0.017388005 -0.025971947 -0.029688854 -125.05902 0 1742100 -125.05902 -125.05902 -0.0017758351 -0.0033673717 -0.0090530107 0.007092877 -125.05902 0 1742200 -125.05902 -125.05902 -6.9099236e-05 4.4264203e-05 -0.000211214 -4.0347915e-05 -125.05902 0 1742300 -125.05902 -125.05902 -3.5858661e-06 -1.0333093e-05 3.0885437e-06 -3.5130484e-06 -125.05902 0 1742302 -125.05902 -125.05902 -6.67108e-07 -1.5197428e-06 -2.2958742e-06 1.8142931e-06 -125.05902 0 Loop time of 1.10599 on 1 procs for 623 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 = -125.05861603 -125.059020885 -125.059020885 Force two-norm initial, final = 0.288196 8.6482e-09 Force max component initial, final = 0.280483 5.68541e-09 Final line search alpha, max atom move = 1 5.68541e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86606 | 0.86606 | 0.86606 | 0.0 | 78.31 Neigh | 0.066594 | 0.066594 | 0.066594 | 0.0 | 6.02 Comm | 0.048173 | 0.048173 | 0.048173 | 0.0 | 4.36 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1243 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1742302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742302 -125.0525 -125.0525 16.604143 -2.0891629 3.926902 47.974688 -125.0525 0 1742400 -125.05257 -125.05257 -0.24755262 0.58803784 -1.4020502 0.071354474 -125.05257 0 1742500 -125.05257 -125.05257 -0.088895376 0.35423923 -0.35457574 -0.26634962 -125.05257 0 1742600 -125.05257 -125.05257 0.32953123 0.52848097 0.027522695 0.43259004 -125.05257 0 1742700 -125.05257 -125.05257 0.018249282 0.074558372 -0.0040437484 -0.015766776 -125.05257 0 1742800 -125.05257 -125.05257 0.056617218 0.050985399 0.064646017 0.054220239 -125.05257 0 1742900 -125.05257 -125.05257 0.0066953582 0.0057739331 0.0040424038 0.010269738 -125.05257 0 1743000 -125.05257 -125.05257 0.0015510339 0.0027031424 0.0015787111 0.00037124825 -125.05257 0 1743100 -125.05257 -125.05257 4.0681001e-06 1.573276e-06 1.7643672e-06 8.8666571e-06 -125.05257 0 1743200 -125.05257 -125.05257 5.8655906e-10 -1.6721692e-09 2.2153556e-09 1.2164908e-09 -125.05257 0 1743231 -125.05257 -125.05257 -2.1144857e-10 -9.7544423e-10 -9.1746832e-10 1.2585668e-09 -125.05257 0 Loop time of 2.38473 on 1 procs for 929 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 = -125.052500515 -125.05257286 -125.05257286 Force two-norm initial, final = 0.121683 7.06579e-12 Force max component initial, final = 0.118804 3.11672e-12 Final line search alpha, max atom move = 1 3.11672e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9853 | 1.9853 | 1.9853 | 0.0 | 83.25 Neigh | 0.034132 | 0.034132 | 0.034132 | 0.0 | 1.43 Comm | 0.083192 | 0.083192 | 0.083192 | 0.0 | 3.49 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.05 Other | | 0.2808 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1743231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743231 -125.05515 -125.05515 -5.2344492 2.4956423 -0.62093082 -17.578059 -125.05515 0 1743300 -125.05516 -125.05516 0.029021975 -0.02717729 0.064667265 0.04957595 -125.05516 0 1743400 -125.05516 -125.05516 0.061901126 0.044372213 0.12303893 0.01829223 -125.05516 0 1743500 -125.05516 -125.05516 -0.039810732 0.0039260144 -0.040932787 -0.082425422 -125.05516 0 1743600 -125.05516 -125.05516 -0.024390744 0.018888763 -0.016198087 -0.075862907 -125.05516 0 1743700 -125.05516 -125.05516 -1.8292125e-05 -0.00013797959 0.00010758847 -2.4485253e-05 -125.05516 0 1743800 -125.05516 -125.05516 -9.0705084e-05 -2.8894196e-05 -0.00014877618 -9.4444879e-05 -125.05516 0 1743900 -125.05516 -125.05516 -5.8422074e-07 -3.6055439e-06 3.316092e-06 -1.4632103e-06 -125.05516 0 1744000 -125.05516 -125.05516 -1.3704212e-08 -9.2128632e-08 3.0727033e-07 -2.5625434e-07 -125.05516 0 1744097 -125.05516 -125.05516 2.5954337e-10 2.3464246e-10 -1.9943919e-09 2.5383796e-09 -125.05516 0 Loop time of 1.99772 on 1 procs for 866 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.055153451 -125.055163768 -125.055163768 Force two-norm initial, final = 0.0449177 8.35929e-12 Force max component initial, final = 0.0435325 6.28636e-12 Final line search alpha, max atom move = 1 6.28636e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 83.44 Neigh | 0.023965 | 0.023965 | 0.023965 | 0.0 | 1.20 Comm | 0.069404 | 0.069404 | 0.069404 | 0.0 | 3.47 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.06 Other | | 0.2359 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1744097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744097 -125.06655 -125.06655 -24.072025 9.4561387 -1.2579693 -80.414245 -125.06655 0 1744100 -125.06657 -125.06657 5.6798772 -25.796765 -7.52139 50.357786 -125.06657 0 1744200 -125.06677 -125.06677 -0.032390724 1.0554543 -1.3210097 0.16838322 -125.06677 0 1744300 -125.06677 -125.06677 0.10872068 0.22784764 -0.13633858 0.23465296 -125.06677 0 1744400 -125.06677 -125.06677 0.00077598078 -0.014918388 -0.010234215 0.027480545 -125.06677 0 1744500 -125.06677 -125.06677 0.0011606684 -0.0027855066 0.0025952426 0.0036722691 -125.06677 0 1744600 -125.06677 -125.06677 9.6189374e-06 -5.302608e-05 1.6625438e-05 6.5257453e-05 -125.06677 0 1744700 -125.06677 -125.06677 -2.0295512e-08 -2.8382963e-06 -2.3411829e-07 3.011528e-06 -125.06677 0 1744800 -125.06677 -125.06677 1.5741037e-08 -7.6299716e-08 2.5118874e-08 9.8403952e-08 -125.06677 0 1744829 -125.06677 -125.06677 3.9287665e-08 1.1199178e-08 4.955425e-08 5.7109568e-08 -125.06677 0 Loop time of 2.56806 on 1 procs for 732 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 = -125.066551881 -125.066768617 -125.066768617 Force two-norm initial, final = 0.204665 2.29245e-10 Force max component initial, final = 0.199144 1.41431e-10 Final line search alpha, max atom move = 1 1.41431e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1648 | 2.1648 | 2.1648 | 0.0 | 84.30 Neigh | 0.079836 | 0.079836 | 0.079836 | 0.0 | 3.11 Comm | 0.077082 | 0.077082 | 0.077082 | 0.0 | 3.00 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.04 Other | | 0.245 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1744829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744829 -125.08687 -125.08687 -43.415822 15.514163 -3.7995891 -141.96204 -125.08687 0 1744900 -125.08754 -125.08754 -3.6962918 4.9197059 -14.910065 -1.098516 -125.08754 0 1745000 -125.08756 -125.08756 -1.3142905 -0.39097238 -1.3655422 -2.1863569 -125.08756 0 1745100 -125.08756 -125.08756 0.023883879 0.048800293 -0.050005917 0.07285726 -125.08756 0 1745200 -125.08756 -125.08756 0.0035262851 0.0020535764 0.0041547057 0.0043705731 -125.08756 0 1745300 -125.08756 -125.08756 3.5779521e-05 0.0001937161 -0.00025325436 0.00016687682 -125.08756 0 1745400 -125.08756 -125.08756 3.0354427e-05 4.0531261e-05 1.6129643e-05 3.4402376e-05 -125.08756 0 1745500 -125.08756 -125.08756 1.2412776e-06 2.3949388e-06 6.8682748e-06 -5.5393806e-06 -125.08756 0 1745600 -125.08756 -125.08756 1.9870713e-09 6.4912073e-08 -8.2397101e-08 2.3446242e-08 -125.08756 0 1745700 -125.08756 -125.08756 -6.8534805e-09 -4.9141129e-09 -1.007628e-08 -5.5700491e-09 -125.08756 0 1745727 -125.08756 -125.08756 3.3001191e-10 -8.846441e-10 8.2693519e-11 1.7919863e-09 -125.08756 0 Loop time of 3.39758 on 1 procs for 898 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.08687206 -125.087558402 -125.087558402 Force two-norm initial, final = 0.361047 5.24826e-12 Force max component initial, final = 0.351535 4.43742e-12 Final line search alpha, max atom move = 1 4.43742e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7174 | 2.7174 | 2.7174 | 0.0 | 79.98 Neigh | 0.25586 | 0.25586 | 0.25586 | 0.0 | 7.53 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 3.08 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.04 Other | | 0.3182 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1745727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745727 -125.11631 -125.11631 -64.133516 17.121772 -6.6952705 -202.82705 -125.11631 0 1745800 -125.11766 -125.11766 4.0720795 -1.324991 8.6656615 4.8755681 -125.11766 0 1745900 -125.11774 -125.11774 -0.48846582 -0.87389817 -0.88726015 0.29576087 -125.11774 0 1746000 -125.11774 -125.11774 0.13095458 0.28005604 0.19513592 -0.082328225 -125.11774 0 1746100 -125.11774 -125.11774 -0.0065796752 0.006603304 -0.016658243 -0.0096840866 -125.11774 0 1746200 -125.11774 -125.11774 0.0040261426 0.0029442972 0.0012610009 0.0078731297 -125.11774 0 1746300 -125.11774 -125.11774 -0.00039959353 -0.004808518 0.0023222197 0.0012875177 -125.11774 0 1746400 -125.11774 -125.11774 -0.00026397335 -0.0004388805 -5.4226221e-05 -0.00029881332 -125.11774 0 1746500 -125.11774 -125.11774 1.0425978e-08 -1.4709151e-07 1.9342653e-07 -1.5057093e-08 -125.11774 0 1746544 -125.11774 -125.11774 1.7685386e-09 2.3288313e-08 -9.4659703e-09 -8.516727e-09 -125.11774 0 Loop time of 2.97505 on 1 procs for 817 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.116313889 -125.117738966 -125.117738966 Force two-norm initial, final = 0.5147 6.59315e-11 Force max component initial, final = 0.502173 5.76443e-11 Final line search alpha, max atom move = 1 5.76443e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2312 | 2.2312 | 2.2312 | 0.0 | 75.00 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 7.98 Comm | 0.18475 | 0.18475 | 0.18475 | 0.0 | 6.21 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.04 Other | | 0.3202 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746544 -125.15523 -125.15523 -83.041091 21.681526 -9.3272355 -261.47756 -125.15523 0 1746600 -125.1575 -125.1575 10.592808 -0.75901176 35.950474 -3.4130375 -125.1575 0 1746700 -125.15764 -125.15764 0.012537976 -1.171468 0.067273761 1.1418082 -125.15764 0 1746800 -125.15765 -125.15765 0.65848475 2.3044155 -0.27352131 -0.055439975 -125.15765 0 1746900 -125.15765 -125.15765 -0.096481715 -0.59671472 0.73305252 -0.42578295 -125.15765 0 1747000 -125.15765 -125.15765 0.0062655624 0.002731945 -0.0049033279 0.02096807 -125.15765 0 1747100 -125.15765 -125.15765 0.01652095 0.0083590085 0.030280797 0.010923043 -125.15765 0 1747200 -125.15765 -125.15765 0.0061981645 0.018099869 0.003467104 -0.0029724797 -125.15765 0 1747245 -125.15765 -125.15765 -0.012027881 -0.033641535 -0.010357327 0.0079152178 -125.15765 0 Loop time of 2.3219 on 1 procs for 701 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.155227921 -125.157647352 -125.157647352 Force two-norm initial, final = 0.663514 9.18974e-05 Force max component initial, final = 0.647233 8.32452e-05 Final line search alpha, max atom move = 1 8.32452e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 62.77 Neigh | 0.47476 | 0.47476 | 0.47476 | 0.0 | 20.45 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 5.29 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.266 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747245 -125.20391 -125.20391 -101.2363 24.266165 -10.0355 -317.93956 -125.20391 0 1747300 -125.20744 -125.20744 -3.2373992 11.617923 -8.6670114 -12.663109 -125.20744 0 1747400 -125.20755 -125.20755 -1.0847914 -1.8024654 -0.64540946 -0.80649948 -125.20755 0 1747500 -125.20756 -125.20756 -0.0066600035 0.82506615 -1.3630195 0.51797336 -125.20756 0 1747600 -125.20757 -125.20757 -0.016056261 -0.039748623 -0.02702412 0.018603961 -125.20757 0 1747700 -125.20757 -125.20757 0.024057016 0.025986258 0.016135266 0.030049524 -125.20757 0 1747800 -125.20757 -125.20757 -0.00064838129 0.0010150286 -0.00062032157 -0.0023398508 -125.20757 0 1747900 -125.20757 -125.20757 -0.00090554316 -0.0017471742 -0.0011292011 0.00015974576 -125.20757 0 1748000 -125.20757 -125.20757 4.2516839e-05 1.5328077e-05 5.5723379e-05 5.6499061e-05 -125.20757 0 1748100 -125.20757 -125.20757 4.4997725e-09 -2.0852452e-07 8.415855e-08 1.3786529e-07 -125.20757 0 1748200 -125.20757 -125.20757 9.8379589e-11 5.1315719e-10 1.671098e-09 -1.8891164e-09 -125.20757 0 1748270 -125.20757 -125.20757 3.2303594e-10 8.69941e-10 -2.6083113e-09 2.7074782e-09 -125.20757 0 Loop time of 3.17025 on 1 procs for 1025 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 = -125.20390762 -125.207566134 -125.207566134 Force two-norm initial, final = 0.806288 9.78994e-12 Force max component initial, final = 0.786757 6.6998e-12 Final line search alpha, max atom move = 1 6.6998e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3719 | 2.3719 | 2.3719 | 0.0 | 74.82 Neigh | 0.25549 | 0.25549 | 0.25549 | 0.0 | 8.06 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 4.13 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.03 Other | | 0.4106 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748270 -125.26259 -125.26259 -118.81292 24.956088 -11.472663 -369.92219 -125.26259 0 1748300 -125.26712 -125.26712 -20.965352 -5.3399539 -61.487311 3.9312093 -125.26712 0 1748400 -125.26768 -125.26768 0.6804755 1.5432358 0.99324739 -0.4950567 -125.26768 0 1748500 -125.26769 -125.26769 0.02240313 0.018209338 0.020277653 0.028722398 -125.26769 0 1748600 -125.26769 -125.26769 0.15272605 0.23916408 0.11350572 0.10550837 -125.26769 0 1748700 -125.26769 -125.26769 -0.0041228234 -0.0024096955 -0.0028002782 -0.0071584966 -125.26769 0 1748800 -125.26769 -125.26769 -0.00075796786 -0.00094313424 -0.00018879256 -0.0011419768 -125.26769 0 1748900 -125.26769 -125.26769 -3.6332097e-05 -4.8274833e-05 -3.4091844e-05 -2.6629614e-05 -125.26769 0 1749000 -125.26769 -125.26769 -5.9429189e-09 -4.6005262e-07 -3.6904943e-07 8.1127329e-07 -125.26769 0 1749100 -125.26769 -125.26769 2.7516674e-09 3.013939e-09 -4.0081672e-09 9.2492305e-09 -125.26769 0 1749151 -125.26769 -125.26769 -1.6195537e-09 -1.4708953e-09 -1.6434613e-09 -1.7443047e-09 -125.26769 0 Loop time of 3.38106 on 1 procs for 881 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.262585405 -125.267686733 -125.267686733 Force two-norm initial, final = 0.93767 8.16797e-12 Force max component initial, final = 0.915055 4.31482e-12 Final line search alpha, max atom move = 1 4.31482e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5774 | 2.5774 | 2.5774 | 0.0 | 76.23 Neigh | 0.39601 | 0.39601 | 0.39601 | 0.0 | 11.71 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 3.26 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.04 Other | | 0.2959 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749151 -125.33117 -125.33117 -135.10829 23.89609 -12.236443 -416.98452 -125.33117 0 1749200 -125.3374 -125.3374 4.9242194 -41.075529 23.710528 32.137659 -125.3374 0 1749300 -125.33776 -125.33776 1.1560288 1.2593573 1.0183366 1.1903925 -125.33776 0 1749400 -125.3378 -125.3378 -1.0308434 0.61787527 -4.6583662 0.94796059 -125.3378 0 1749500 -125.33781 -125.33781 -0.010478603 -0.070382966 0.013566179 0.025380977 -125.33781 0 1749600 -125.33781 -125.33781 0.00069640303 0.0017427004 0.0011065257 -0.00076001697 -125.33781 0 1749700 -125.33781 -125.33781 0.0038228782 0.0033109583 0.0032494633 0.0049082131 -125.33781 0 1749800 -125.33781 -125.33781 1.3909436e-05 1.82846e-05 1.4745511e-05 8.698195e-06 -125.33781 0 1749900 -125.33781 -125.33781 2.351352e-07 6.0793155e-07 -1.0961811e-07 2.0709215e-07 -125.33781 0 1749961 -125.33781 -125.33781 6.3722261e-09 6.3222235e-09 6.7081116e-09 6.0863433e-09 -125.33781 0 Loop time of 3.07019 on 1 procs for 810 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.331171168 -125.337805063 -125.337805063 Force two-norm initial, final = 1.05633 3.56249e-11 Force max component initial, final = 1.03103 1.65792e-11 Final line search alpha, max atom move = 1 1.65792e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4336 | 2.4336 | 2.4336 | 0.0 | 79.27 Neigh | 0.32837 | 0.32837 | 0.32837 | 0.0 | 10.70 Comm | 0.081235 | 0.081235 | 0.081235 | 0.0 | 2.65 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.04 Other | | 0.2256 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 163 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749961 -125.40867 -125.40867 -149.85075 18.192021 -11.584865 -456.15941 -125.40867 0 1750000 -125.41629 -125.41629 -5.0044232 -4.4243625 -4.9646395 -5.6242676 -125.41629 0 1750100 -125.4167 -125.4167 -0.0027040945 -0.59333081 -0.63507982 1.2202983 -125.4167 0 1750200 -125.41671 -125.41671 0.27450185 0.82401794 0.96327996 -0.96379236 -125.41671 0 1750300 -125.41671 -125.41671 -0.10331503 -0.13399846 -0.01921524 -0.1567314 -125.41671 0 1750400 -125.41671 -125.41671 0.038398806 -0.021523222 0.11519443 0.021525206 -125.41671 0 1750500 -125.41671 -125.41671 0.012626296 0.040944154 -0.0068565405 0.0037912758 -125.41671 0 1750600 -125.41671 -125.41671 0.015441249 0.023314245 0.0062361707 0.016773332 -125.41671 0 1750700 -125.41671 -125.41671 0.01700099 -0.013235499 0.043543411 0.020695059 -125.41671 0 1750800 -125.41671 -125.41671 5.401498e-06 -2.5953665e-05 -1.1625046e-05 5.3783205e-05 -125.41671 0 1750879 -125.41671 -125.41671 -1.0296263e-06 -4.2619225e-07 2.8487625e-07 -2.947563e-06 -125.41671 0 Loop time of 2.70996 on 1 procs for 918 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 = -125.408669766 -125.416714569 -125.416714569 Force two-norm initial, final = 1.15439 1.01939e-08 Force max component initial, final = 1.12734 7.28483e-09 Final line search alpha, max atom move = 1 7.28483e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0044 | 2.0044 | 2.0044 | 0.0 | 73.96 Neigh | 0.26427 | 0.26427 | 0.26427 | 0.0 | 9.75 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 5.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.04 Other | | 0.2901 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 120 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 : 1750879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750879 -125.49251 -125.49251 -158.3385 9.7124112 -9.1126619 -475.61526 -125.49251 0 1750900 -125.50016 -125.50016 -82.167543 -143.85062 -15.723483 -86.928527 -125.50016 0 1751000 -125.50134 -125.50134 4.5434585 3.810033 2.2178552 7.6024873 -125.50134 0 1751100 -125.50143 -125.50143 -7.7707985 -17.329783 -3.5087718 -2.4738408 -125.50143 0 1751200 -125.50144 -125.50144 0.34727918 0.3701304 0.34823841 0.32346873 -125.50144 0 1751300 -125.50144 -125.50144 -0.76813602 -0.60207434 -0.48338456 -1.2189492 -125.50144 0 1751400 -125.50144 -125.50144 0.0090339339 0.052830015 0.031985237 -0.057713451 -125.50144 0 1751500 -125.50144 -125.50144 -0.00056007564 0.00075186019 -0.0011639412 -0.0012681459 -125.50144 0 1751592 -125.50144 -125.50144 9.6798434e-08 2.1734915e-05 2.4588268e-05 -4.6032788e-05 -125.50144 0 Loop time of 2.80502 on 1 procs for 713 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 = -125.4925064 -125.501438482 -125.501438482 Force two-norm initial, final = 1.20293 1.4013e-07 Force max component initial, final = 1.17482 1.13713e-07 Final line search alpha, max atom move = 1 1.13713e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0178 | 2.0178 | 2.0178 | 0.0 | 71.93 Neigh | 0.46192 | 0.46192 | 0.46192 | 0.0 | 16.47 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 3.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.03 Other | | 0.2174 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 211 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 : 1751592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751592 -125.57783 -125.57783 -157.71454 -2.416889 -2.8324581 -467.89426 -125.57783 0 1751600 -125.58371 -125.58371 2.3648824 -56.005607 -48.709264 111.80952 -125.58371 0 1751700 -125.58649 -125.58649 2.7509873 3.6307961 2.5382303 2.0839355 -125.58649 0 1751800 -125.58658 -125.58658 0.44381589 0.45597747 0.42949231 0.44597788 -125.58658 0 1751900 -125.58659 -125.58659 0.42317282 1.2239594 0.34123542 -0.29567635 -125.58659 0 1752000 -125.58659 -125.58659 -0.23467755 -0.052994484 -0.44256682 -0.20847134 -125.58659 0 1752100 -125.58659 -125.58659 0.0036092703 0.0040021876 0.0062666215 0.00055900167 -125.58659 0 1752200 -125.58659 -125.58659 0.0010080269 -0.0011686129 0.0028293967 0.0013632968 -125.58659 0 Loop time of 2.22347 on 1 procs for 608 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.577831835 -125.586586099 -125.586586099 Force two-norm initial, final = 1.18305 8.31548e-06 Force max component initial, final = 1.15514 6.98203e-06 Final line search alpha, max atom move = 1 6.98203e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 67.19 Neigh | 0.3825 | 0.3825 | 0.3825 | 0.0 | 17.20 Comm | 0.13274 | 0.13274 | 0.13274 | 0.0 | 5.97 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.03 Other | | 0.2135 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752200 -125.65653 -125.65653 -143.70616 -20.249625 7.0444656 -417.91333 -125.65653 0 1752300 -125.66346 -125.66346 -3.9863287 -9.3537536 3.03645 -5.6416826 -125.66346 0 1752400 -125.66354 -125.66354 2.3593097 3.377924 4.2351873 -0.53518212 -125.66354 0 1752500 -125.66355 -125.66355 -0.22267207 -0.055186347 -0.55829272 -0.054537132 -125.66355 0 1752600 -125.66355 -125.66355 0.10858324 0.048242419 0.16357638 0.11393093 -125.66355 0 1752700 -125.66355 -125.66355 -0.062787155 -0.029340012 -0.19539487 0.036373422 -125.66355 0 1752800 -125.66355 -125.66355 -0.02470412 -0.023211801 0.017100548 -0.068001108 -125.66355 0 1752900 -125.66355 -125.66355 0.070893907 0.095361856 0.037951518 0.079368346 -125.66355 0 1753000 -125.66355 -125.66355 0.010944591 0.008166183 0.011508927 0.013158662 -125.66355 0 1753100 -125.66355 -125.66355 0.0014725572 0.0020411634 -5.9383897e-06 0.0023824468 -125.66355 0 1753200 -125.66355 -125.66355 0.0016977359 0.0039694928 -0.00032657845 0.0014502934 -125.66355 0 1753300 -125.66355 -125.66355 -6.2595331e-06 -6.1982236e-05 8.6282918e-05 -4.3079281e-05 -125.66355 0 1753334 -125.66355 -125.66355 4.3849525e-10 1.994403e-08 -2.4989892e-08 6.3613476e-09 -125.66355 0 Loop time of 3.83499 on 1 procs for 1134 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.65652992 -125.663545746 -125.663545746 Force two-norm initial, final = 1.05808 7.17844e-10 Force max component initial, final = 1.03122 1.76191e-10 Final line search alpha, max atom move = 0.5 8.80954e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9278 | 2.9278 | 2.9278 | 0.0 | 76.34 Neigh | 0.31112 | 0.31112 | 0.31112 | 0.0 | 8.11 Comm | 0.15401 | 0.15401 | 0.15401 | 0.0 | 4.02 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.04 Other | | 0.4403 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753334 -125.71719 -125.71719 -107.23833 -37.07566 24.440879 -309.08021 -125.71719 0 1753400 -125.72086 -125.72086 -1.8808611 -4.038416 -1.2506006 -0.35356669 -125.72086 0 1753500 -125.72104 -125.72104 0.39247195 -0.16676161 1.7441824 -0.4000049 -125.72104 0 1753600 -125.72104 -125.72104 -0.13544387 0.21509589 -0.27745556 -0.34397195 -125.72104 0 1753700 -125.72104 -125.72104 0.21611662 0.30720799 0.090866487 0.25027538 -125.72104 0 1753800 -125.72104 -125.72104 0.010256692 0.13957189 -0.08410388 -0.024697935 -125.72104 0 1753900 -125.72104 -125.72104 -0.023257087 -0.0060299931 -0.044730365 -0.019010902 -125.72104 0 1754000 -125.72104 -125.72104 -0.01144839 -0.0014339467 -0.020554298 -0.012356927 -125.72104 0 1754100 -125.72104 -125.72104 -0.00047953989 -0.00011997317 -0.0001183218 -0.0012003247 -125.72104 0 1754200 -125.72104 -125.72104 4.6496522e-09 2.48729e-07 -3.785651e-07 1.4378506e-07 -125.72104 0 1754300 -125.72104 -125.72104 -8.6756849e-09 -1.1201554e-08 1.5994934e-10 -1.4985451e-08 -125.72104 0 1754338 -125.72104 -125.72104 2.326114e-09 -2.310012e-09 4.5973849e-10 8.8286156e-09 -125.72104 0 Loop time of 3.18799 on 1 procs for 1004 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.717191479 -125.721044138 -125.721044138 Force two-norm initial, final = 0.789703 2.49991e-11 Force max component initial, final = 0.762336 2.17771e-11 Final line search alpha, max atom move = 1 2.17771e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 79.67 Neigh | 0.20859 | 0.20859 | 0.20859 | 0.0 | 6.54 Comm | 0.18754 | 0.18754 | 0.18754 | 0.0 | 5.88 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0076215 | 0.0076215 | 0.0076215 | 0.0 | 0.24 Other | | 0.2441 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48760 ave 48760 max 48760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48760 Ave neighs/atom = 420.345 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 : 1754338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754338 -125.74811 -125.74811 -54.072869 -54.570871 43.192423 -150.84016 -125.74811 0 1754400 -125.74898 -125.74898 0.42462431 0.33300003 0.86056439 0.080308498 -125.74898 0 1754500 -125.74901 -125.74901 -0.093150843 -0.012884054 -0.19570498 -0.07086349 -125.74901 0 1754600 -125.74901 -125.74901 -0.33710217 -0.74174231 0.10208764 -0.37165184 -125.74901 0 1754700 -125.74901 -125.74901 -0.042508359 -0.070238677 -0.12120589 0.063919493 -125.74901 0 1754800 -125.74901 -125.74901 0.00032651431 6.5345637e-05 -0.00048892017 0.0014031175 -125.74901 0 1754839 -125.74901 -125.74901 -6.8318922e-05 -2.5910382e-05 -9.4883922e-06 -0.00016955799 -125.74901 0 Loop time of 1.6526 on 1 procs for 501 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.748105771 -125.749008195 -125.749008195 Force two-norm initial, final = 0.418645 1.08794e-06 Force max component initial, final = 0.371926 4.18093e-07 Final line search alpha, max atom move = 1 4.18093e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2453 | 1.2453 | 1.2453 | 0.0 | 75.35 Neigh | 0.19453 | 0.19453 | 0.19453 | 0.0 | 11.77 Comm | 0.072737 | 0.072737 | 0.072737 | 0.0 | 4.40 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.014316 | 0.014316 | 0.014316 | 0.0 | 0.87 Other | | 0.1256 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 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 : 1754839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754839 -125.74389 -125.74389 6.694663 -72.17867 62.13365 30.129009 -125.74389 0 1754900 -125.74394 -125.74394 0.63170664 0.61914056 1.4541243 -0.17814495 -125.74394 0 1755000 -125.74394 -125.74394 -0.022698568 0.075733848 -0.16032723 0.016497681 -125.74394 0 1755100 -125.74394 -125.74394 -0.017735548 -0.038619539 -0.0021501502 -0.012436954 -125.74394 0 1755200 -125.74394 -125.74394 0.00077791395 -0.0059571361 -0.0001745384 0.0084654163 -125.74394 0 1755300 -125.74394 -125.74394 -1.4191031e-07 -1.8275424e-07 -5.8395539e-08 -1.8458115e-07 -125.74394 0 1755400 -125.74394 -125.74394 1.9187493e-09 3.609557e-09 2.1700152e-09 -2.3324385e-11 -125.74394 0 1755456 -125.74394 -125.74394 2.0523962e-09 6.2830568e-09 -1.6238304e-09 1.4979623e-09 -125.74394 0 Loop time of 1.86388 on 1 procs for 617 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.743885086 -125.743944031 -125.743944031 Force two-norm initial, final = 0.246929 1.69049e-11 Force max component initial, final = 0.177944 1.54923e-11 Final line search alpha, max atom move = 1 1.54923e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 79.65 Neigh | 0.047659 | 0.047659 | 0.047659 | 0.0 | 2.56 Comm | 0.069348 | 0.069348 | 0.069348 | 0.0 | 3.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.2614 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 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 : 1755456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755456 -125.70957 -125.70957 65.423207 -77.487605 77.021471 196.73576 -125.70957 0 1755500 -125.71091 -125.71091 0.9000721 1.8147206 0.76725664 0.11823908 -125.71091 0 1755600 -125.71099 -125.71099 0.69314674 -0.89293714 1.3582118 1.6141656 -125.71099 0 1755700 -125.71099 -125.71099 -0.18971732 -0.15423307 -0.40572248 -0.0091964084 -125.71099 0 1755800 -125.71099 -125.71099 0.20876894 0.1545922 0.24640917 0.22530546 -125.71099 0 1755900 -125.71099 -125.71099 0.0012091238 -0.016293722 -0.0068267816 0.026747875 -125.71099 0 1756000 -125.71099 -125.71099 -8.5706609e-05 -8.9580998e-05 -0.00010492883 -6.2609999e-05 -125.71099 0 1756100 -125.71099 -125.71099 -1.4108091e-05 6.4105308e-05 -3.1439581e-05 -7.4989999e-05 -125.71099 0 1756179 -125.71099 -125.71099 7.8293859e-09 -1.1092984e-07 -1.0329852e-07 2.3771652e-07 -125.71099 0 Loop time of 2.53588 on 1 procs for 723 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.709567865 -125.710990636 -125.710990636 Force two-norm initial, final = 0.566176 2.52885e-09 Force max component initial, final = 0.485028 5.86028e-10 Final line search alpha, max atom move = 1 5.86028e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9784 | 1.9784 | 1.9784 | 0.0 | 78.02 Neigh | 0.21589 | 0.21589 | 0.21589 | 0.0 | 8.51 Comm | 0.099675 | 0.099675 | 0.099675 | 0.0 | 3.93 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.04 Other | | 0.2408 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 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 : 1756179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756179 -125.65731 -125.65731 107.22223 -75.387234 82.796318 314.25759 -125.65731 0 1756200 -125.66018 -125.66018 8.9694265 -7.550934 9.9729514 24.486262 -125.66018 0 1756300 -125.66063 -125.66063 -1.1327092 -1.5174696 -0.72058647 -1.1600716 -125.66063 0 1756400 -125.66064 -125.66064 0.16856467 0.11272051 -0.20835809 0.60133157 -125.66064 0 1756500 -125.66064 -125.66064 0.43375643 0.168666 0.50095664 0.63164664 -125.66064 0 1756600 -125.66064 -125.66064 -0.047461668 -0.034756488 -0.089355685 -0.01827283 -125.66064 0 1756700 -125.66064 -125.66064 0.010720343 -0.070381107 0.17719938 -0.074657244 -125.66064 0 1756800 -125.66064 -125.66064 0.026906802 0.16674422 0.04522533 -0.13124914 -125.66064 0 1756900 -125.66064 -125.66064 -0.00046876661 0.00073591352 0.00067464301 -0.0028168564 -125.66064 0 1756910 -125.66064 -125.66064 -0.00051058666 -0.0015729544 -0.0019426618 0.0019838562 -125.66064 0 Loop time of 2.63703 on 1 procs for 731 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 = -125.657306187 -125.660641451 -125.660641451 Force two-norm initial, final = 0.841277 2.05692e-05 Force max component initial, final = 0.774896 4.89145e-06 Final line search alpha, max atom move = 1 4.89145e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0036 | 2.0036 | 2.0036 | 0.0 | 75.98 Neigh | 0.27155 | 0.27155 | 0.27155 | 0.0 | 10.30 Comm | 0.067927 | 0.067927 | 0.067927 | 0.0 | 2.58 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.04 Other | | 0.2927 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 1756910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756910 -125.70564 -125.70564 -91.918588 -17.722444 2.3167035 -260.35002 -125.70564 0 1757000 -125.70825 -125.70825 2.7563962 10.312421 -13.716113 11.672881 -125.70825 0 1757100 -125.70829 -125.70829 0.60407181 2.5844907 -2.4809618 1.7086865 -125.70829 0 1757200 -125.70829 -125.70829 -0.12324051 0.14534328 -0.27887719 -0.23618761 -125.70829 0 1757300 -125.70829 -125.70829 0.025792173 0.041996484 0.036771803 -0.0013917684 -125.70829 0 1757400 -125.70829 -125.70829 0.047234501 0.021433981 0.051205345 0.069064178 -125.70829 0 1757500 -125.70829 -125.70829 0.02400477 0.015753268 -0.012234344 0.068495386 -125.70829 0 1757600 -125.70829 -125.70829 0.010694951 0.026515791 0.012190725 -0.0066216627 -125.70829 0 1757700 -125.70829 -125.70829 0.00017603468 0.00070293486 0.00015817459 -0.00033300541 -125.70829 0 1757800 -125.70829 -125.70829 1.2104039e-06 3.2682832e-07 -3.9764268e-07 3.7020259e-06 -125.70829 0 1757900 -125.70829 -125.70829 -1.7160448e-07 -1.548079e-07 -1.7061786e-08 -3.4294377e-07 -125.70829 0 1757983 -125.70829 -125.70829 -2.4314963e-09 2.098391e-09 -5.5464897e-09 -3.84639e-09 -125.70829 0 Loop time of 3.94115 on 1 procs for 1073 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.705635279 -125.708293176 -125.708293176 Force two-norm initial, final = 0.660071 1.77888e-11 Force max component initial, final = 0.642149 1.36759e-11 Final line search alpha, max atom move = 1 1.36759e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1901 | 3.1901 | 3.1901 | 0.0 | 80.94 Neigh | 0.25206 | 0.25206 | 0.25206 | 0.0 | 6.40 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 3.10 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.04 Other | | 0.3749 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757983 -125.65133 -125.65133 114.60433 -78.189767 91.233861 330.7689 -125.65133 0 1758000 -125.65448 -125.65448 -117.94164 -221.19686 -67.048981 -65.579074 -125.65448 0 1758100 -125.65499 -125.65499 2.5365534 -2.0461465 5.8610416 3.7947651 -125.65499 0 1758200 -125.65502 -125.65502 0.0035205938 -0.020607717 -0.063792569 0.094962067 -125.65502 0 1758300 -125.65502 -125.65502 0.16219629 0.81920281 0.37637019 -0.70898413 -125.65502 0 1758400 -125.65502 -125.65502 0.12912217 0.23202572 0.058608936 0.096731847 -125.65502 0 1758500 -125.65502 -125.65502 0.014250078 0.016336919 0.009374851 0.017038465 -125.65502 0 1758600 -125.65502 -125.65502 0.0022619471 0.0035754983 0.0013991077 0.0018112352 -125.65502 0 1758700 -125.65502 -125.65502 0.0010410923 0.0015904678 0.0035536708 -0.0020208617 -125.65502 0 1758800 -125.65502 -125.65502 9.9362527e-05 -3.7383297e-06 0.00011995423 0.00018187168 -125.65502 0 1758900 -125.65502 -125.65502 -2.7401388e-07 1.5493459e-07 -8.6404722e-07 -1.12929e-07 -125.65502 0 1759000 -125.65502 -125.65502 2.5669067e-09 -1.7375992e-08 7.960656e-09 1.7116056e-08 -125.65502 0 1759063 -125.65502 -125.65502 1.8020782e-09 2.3932864e-09 4.0168485e-09 -1.0039003e-09 -125.65502 0 Loop time of 3.92228 on 1 procs for 1080 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 = -125.651329022 -125.655023507 -125.655023507 Force two-norm initial, final = 0.887531 1.19611e-11 Force max component initial, final = 0.815615 9.90674e-12 Final line search alpha, max atom move = 1 9.90674e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0698 | 3.0698 | 3.0698 | 0.0 | 78.27 Neigh | 0.28881 | 0.28881 | 0.28881 | 0.0 | 7.36 Comm | 0.17096 | 0.17096 | 0.17096 | 0.0 | 4.36 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.04 Other | | 0.3909 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759063 -125.59639 -125.59639 118.08452 -68.940216 82.67368 340.52009 -125.59639 0 1759100 -125.60002 -125.60002 0.78372883 -2.1482654 5.8117104 -1.3122585 -125.60002 0 1759200 -125.60029 -125.60029 -4.6776675 -3.8235184 -4.0897007 -6.1197834 -125.60029 0 1759300 -125.60029 -125.60029 0.050623695 -0.62672984 0.83180404 -0.053203112 -125.60029 0 1759400 -125.60029 -125.60029 0.090628653 1.2358409 0.3071296 -1.2710845 -125.60029 0 1759500 -125.60029 -125.60029 0.034241297 0.097196419 0.14733156 -0.14180409 -125.60029 0 1759600 -125.60029 -125.60029 -0.041194461 0.065026943 -0.15466773 -0.033942599 -125.60029 0 1759700 -125.60029 -125.60029 0.048607154 0.027061775 0.0092174745 0.10954221 -125.60029 0 1759800 -125.60029 -125.60029 0.0010975663 0.0080086273 0.0015657908 -0.0062817191 -125.60029 0 1759900 -125.60029 -125.60029 -0.00010374861 -0.00018411719 -1.7664646e-05 -0.00010946398 -125.60029 0 1759939 -125.60029 -125.60029 -7.2451118e-09 -9.6599048e-08 -7.5324866e-08 1.5018858e-07 -125.60029 0 Loop time of 3.11798 on 1 procs for 876 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.596388097 -125.600290325 -125.600290325 Force two-norm initial, final = 0.901614 1.37585e-09 Force max component initial, final = 0.83991 3.70428e-10 Final line search alpha, max atom move = 1 3.70428e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4655 | 2.4655 | 2.4655 | 0.0 | 79.07 Neigh | 0.21372 | 0.21372 | 0.21372 | 0.0 | 6.85 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 3.34 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.04 Other | | 0.3331 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759939 -125.54656 -125.54656 107.39249 -59.713255 69.045975 312.84476 -125.54656 0 1760000 -125.54977 -125.54977 -5.1146609 -24.183776 11.986696 -3.1469031 -125.54977 0 1760100 -125.54987 -125.54987 3.1020373 7.1369087 2.1729724 -0.0037691779 -125.54987 0 1760200 -125.54987 -125.54987 0.25976711 0.23811 0.36877071 0.17242062 -125.54987 0 1760300 -125.54987 -125.54987 0.098859862 0.14194984 0.66358493 -0.50895518 -125.54987 0 1760400 -125.54987 -125.54987 -0.005611237 -0.017915978 0.029731173 -0.028648906 -125.54987 0 1760500 -125.54987 -125.54987 -0.022517047 -0.029271643 -0.014206776 -0.024072721 -125.54987 0 1760599 -125.54987 -125.54987 0.00050097576 0.0011763812 -0.00028163004 0.0006081761 -125.54987 0 Loop time of 2.47947 on 1 procs for 660 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 = -125.546555327 -125.549869777 -125.549869777 Force two-norm initial, final = 0.823317 5.20299e-06 Force max component initial, final = 0.771893 2.90365e-06 Final line search alpha, max atom move = 1 2.90365e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9764 | 1.9764 | 1.9764 | 0.0 | 79.71 Neigh | 0.16783 | 0.16783 | 0.16783 | 0.0 | 6.77 Comm | 0.091288 | 0.091288 | 0.091288 | 0.0 | 3.68 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.04 Other | | 0.2429 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1760599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760599 -125.50461 -125.50461 92.276266 -48.759593 55.430445 270.15795 -125.50461 0 1760600 -125.50473 -125.50473 -57.35269 -82.711481 -52.486872 -36.859717 -125.50473 0 1760700 -125.50702 -125.50702 1.6080013 2.78292 0.42267876 1.6184051 -125.50702 0 1760800 -125.50703 -125.50703 0.9507667 0.9991179 1.2769132 0.57626902 -125.50703 0 1760900 -125.50703 -125.50703 0.06661607 0.10881662 -0.1629964 0.25402799 -125.50703 0 1761000 -125.50703 -125.50703 -0.0016998075 -0.0063935496 0.0076522875 -0.0063581604 -125.50703 0 1761067 -125.50703 -125.50703 -0.00051402255 -0.0012382165 -0.002937278 0.0026334268 -125.50703 0 Loop time of 1.7707 on 1 procs for 468 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 = -125.504608546 -125.507028241 -125.507028241 Force two-norm initial, final = 0.707272 1.11261e-05 Force max component initial, final = 0.666766 7.25099e-06 Final line search alpha, max atom move = 1 7.25099e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3128 | 1.3128 | 1.3128 | 0.0 | 74.14 Neigh | 0.14891 | 0.14891 | 0.14891 | 0.0 | 8.41 Comm | 0.092138 | 0.092138 | 0.092138 | 0.0 | 5.20 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.04 Other | | 0.2161 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 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 : 1761067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761067 -125.47204 -125.47204 74.22552 -35.325653 43.48085 214.52136 -125.47204 0 1761100 -125.47342 -125.47342 19.393137 -4.5194443 45.017296 17.681558 -125.47342 0 1761200 -125.47354 -125.47354 -0.084529295 3.3754502 -2.4754288 -1.1536093 -125.47354 0 1761300 -125.47354 -125.47354 0.32947297 0.75602681 -0.0078676383 0.24025973 -125.47354 0 1761400 -125.47354 -125.47354 -0.28145664 -0.017655553 -0.53344586 -0.29326852 -125.47354 0 1761500 -125.47354 -125.47354 -0.0556895 -0.12571469 0.00076791907 -0.042121731 -125.47354 0 1761600 -125.47354 -125.47354 0.043272759 0.014106217 0.056690603 0.059021457 -125.47354 0 1761700 -125.47354 -125.47354 -0.031285548 -0.068491729 -0.029699092 0.0043341774 -125.47354 0 1761800 -125.47354 -125.47354 0.00011379522 -0.00028487448 0.00042513563 0.00020112452 -125.47354 0 1761900 -125.47354 -125.47354 -6.7507466e-06 3.6905789e-06 -2.283907e-06 -2.1658912e-05 -125.47354 0 1762000 -125.47354 -125.47354 3.307537e-09 -3.4925166e-07 4.1261584e-08 3.1791269e-07 -125.47354 0 1762100 -125.47354 -125.47354 1.2369749e-08 1.0528422e-08 9.5342098e-09 1.7046615e-08 -125.47354 0 1762122 -125.47354 -125.47354 -1.193894e-09 2.3639808e-09 -9.2832972e-10 -5.0173333e-09 -125.47354 0 Loop time of 3.58703 on 1 procs for 1055 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 = -125.472038161 -125.473543474 -125.473543474 Force two-norm initial, final = 0.55965 1.684e-11 Force max component initial, final = 0.529588 1.23861e-11 Final line search alpha, max atom move = 1 1.23861e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9524 | 2.9524 | 2.9524 | 0.0 | 82.31 Neigh | 0.15162 | 0.15162 | 0.15162 | 0.0 | 4.23 Comm | 0.081779 | 0.081779 | 0.081779 | 0.0 | 2.28 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.04 Other | | 0.3996 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1762122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762122 -125.44949 -125.44949 50.178206 -26.511168 29.35934 147.68645 -125.44949 0 1762200 -125.45021 -125.45021 2.3172055 8.9796015 -0.31845156 -1.7095334 -125.45021 0 1762300 -125.45022 -125.45022 -0.082982574 -1.6043316 0.61264363 0.74274029 -125.45022 0 1762400 -125.45022 -125.45022 0.015630074 -0.047725099 -0.054360766 0.14897609 -125.45022 0 1762500 -125.45022 -125.45022 -0.0011092349 -0.0013327257 0.01813187 -0.020126849 -125.45022 0 1762600 -125.45022 -125.45022 -0.00049240349 -0.00043577312 -0.00069473544 -0.0003467019 -125.45022 0 1762700 -125.45022 -125.45022 -1.2514079e-06 -8.4288897e-07 -1.1496021e-06 -1.7617328e-06 -125.45022 0 1762739 -125.45022 -125.45022 1.8792715e-08 -1.6364077e-07 1.0334383e-07 1.1667509e-07 -125.45022 0 Loop time of 1.98811 on 1 procs for 617 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.449492242 -125.450221171 -125.450221171 Force two-norm initial, final = 0.386016 8.27994e-10 Force max component initial, final = 0.36467 4.04135e-10 Final line search alpha, max atom move = 1 4.04135e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6188 | 1.6188 | 1.6188 | 0.0 | 81.42 Neigh | 0.094049 | 0.094049 | 0.094049 | 0.0 | 4.73 Comm | 0.085915 | 0.085915 | 0.085915 | 0.0 | 4.32 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.1885 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 1762739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762739 -125.43724 -125.43724 28.002631 -12.70035 15.492987 81.215255 -125.43724 0 1762800 -125.43745 -125.43745 -0.18555163 -0.96623859 -0.020888392 0.4304721 -125.43745 0 1762900 -125.43746 -125.43746 -0.38238962 -0.55447844 -0.036536498 -0.55615393 -125.43746 0 1763000 -125.43746 -125.43746 -0.0063614423 -0.0051390971 -0.0092325633 -0.0047126666 -125.43746 0 1763100 -125.43746 -125.43746 0.0005464753 -0.00076617098 0.002152199 0.00025339788 -125.43746 0 1763200 -125.43746 -125.43746 4.215836e-07 4.006097e-07 4.236835e-07 4.4045759e-07 -125.43746 0 1763240 -125.43746 -125.43746 1.8936291e-09 1.7448479e-09 1.5688469e-09 2.3671926e-09 -125.43746 0 Loop time of 1.86219 on 1 procs for 501 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.437238009 -125.437460309 -125.437460309 Force two-norm initial, final = 0.211205 4.73777e-11 Force max component initial, final = 0.200567 1.03208e-11 Final line search alpha, max atom move = 1 1.03208e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 77.80 Neigh | 0.060422 | 0.060422 | 0.060422 | 0.0 | 3.24 Comm | 0.089801 | 0.089801 | 0.089801 | 0.0 | 4.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.03 Other | | 0.2625 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 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 : 1763240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763240 -125.43531 -125.43531 4.7473289 -2.3154164 2.6608401 13.896563 -125.43531 0 1763300 -125.43531 -125.43531 -0.55964878 -1.4320087 -0.29565815 0.048720498 -125.43531 0 1763400 -125.43531 -125.43531 -0.0017490818 -0.012278417 -0.015304965 0.022336137 -125.43531 0 1763500 -125.43531 -125.43531 -0.00016330575 -0.00013096388 -0.00010659549 -0.00025235789 -125.43531 0 1763600 -125.43531 -125.43531 -7.6511735e-07 -8.3553196e-07 -7.0853636e-07 -7.5128373e-07 -125.43531 0 1763700 -125.43531 -125.43531 -1.8567907e-10 -3.7612357e-09 -2.6809626e-09 5.8851611e-09 -125.43531 0 1763738 -125.43531 -125.43531 -4.6380752e-09 -2.6113648e-09 -6.3989927e-09 -4.9038682e-09 -125.43531 0 Loop time of 1.62265 on 1 procs for 498 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.435307787 -125.43531456 -125.43531456 Force two-norm initial, final = 0.0362265 2.59627e-11 Force max component initial, final = 0.0343215 1.58043e-11 Final line search alpha, max atom move = 1 1.58043e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4047 | 1.4047 | 1.4047 | 0.0 | 86.57 Neigh | 0.016644 | 0.016644 | 0.016644 | 0.0 | 1.03 Comm | 0.059987 | 0.059987 | 0.059987 | 0.0 | 3.70 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.04 Other | | 0.1406 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 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 : 1763738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763738 -125.44371 -125.44371 -18.417841 8.139641 -10.156604 -53.23656 -125.44371 0 1763800 -125.4438 -125.4438 3.3731483 1.0758706 7.442718 1.6008563 -125.4438 0 1763900 -125.4438 -125.4438 0.066339505 0.11804178 -0.10667863 0.18765538 -125.4438 0 1764000 -125.4438 -125.4438 0.077289301 -0.06937768 0.36790344 -0.066657859 -125.4438 0 1764100 -125.4438 -125.4438 0.055074418 -0.055850498 0.36916867 -0.14809492 -125.4438 0 1764200 -125.4438 -125.4438 6.6490923e-06 0.002284242 0.015076634 -0.017340929 -125.4438 0 1764300 -125.4438 -125.4438 -1.6678333e-05 -3.5421598e-05 -2.9379964e-05 1.4766565e-05 -125.4438 0 1764360 -125.4438 -125.4438 -5.8414972e-06 7.8309952e-06 7.3475463e-05 -9.883095e-05 -125.4438 0 Loop time of 2.00099 on 1 procs for 622 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.44370941 -125.443803579 -125.443803579 Force two-norm initial, final = 0.138187 3.69819e-07 Force max component initial, final = 0.131485 2.44095e-07 Final line search alpha, max atom move = 1 2.44095e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6097 | 1.6097 | 1.6097 | 0.0 | 80.44 Neigh | 0.056493 | 0.056493 | 0.056493 | 0.0 | 2.82 Comm | 0.11736 | 0.11736 | 0.11736 | 0.0 | 5.87 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.03 Other | | 0.2167 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 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 : 1764360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764360 -125.46242 -125.46242 -36.671917 22.346197 -20.228496 -112.13345 -125.46242 0 1764400 -125.46285 -125.46285 2.2627426 9.1842219 2.891719 -5.2877131 -125.46285 0 1764500 -125.46288 -125.46288 0.14777393 0.026108051 0.2642727 0.15294104 -125.46288 0 1764600 -125.46288 -125.46288 -0.077002887 -0.22225114 -0.055644099 0.046886581 -125.46288 0 1764700 -125.46288 -125.46288 0.019427115 -0.068765849 0.077995566 0.049051628 -125.46288 0 1764800 -125.46288 -125.46288 -0.022502336 -0.01871632 0.0021809869 -0.050971674 -125.46288 0 1764900 -125.46288 -125.46288 0.015394993 0.048752564 0.0451501 -0.047717685 -125.46288 0 1765000 -125.46288 -125.46288 0.0047982324 0.0018460299 0.0010699526 0.011478715 -125.46288 0 1765100 -125.46288 -125.46288 -0.0020598226 -0.0053283307 -0.0029619526 0.0021108156 -125.46288 0 1765200 -125.46288 -125.46288 -1.6249132e-05 -1.0355535e-05 -3.6386746e-05 -2.0051138e-06 -125.46288 0 1765274 -125.46288 -125.46288 5.4919208e-08 6.8483135e-08 7.9738297e-08 1.6536191e-08 -125.46288 0 Loop time of 2.88909 on 1 procs for 914 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.462421838 -125.462878655 -125.462878655 Force two-norm initial, final = 0.293317 2.63595e-10 Force max component initial, final = 0.276934 1.96908e-10 Final line search alpha, max atom move = 1 1.96908e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3606 | 2.3606 | 2.3606 | 0.0 | 81.71 Neigh | 0.14432 | 0.14432 | 0.14432 | 0.0 | 5.00 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 4.59 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.2505 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 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 : 1765274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765274 -125.49128 -125.49128 -59.483275 27.852421 -32.765182 -173.53706 -125.49128 0 1765300 -125.49225 -125.49225 6.4935021 -0.034297881 7.9527561 11.562048 -125.49225 0 1765400 -125.49236 -125.49236 0.93393069 -2.136398 3.5588974 1.3792926 -125.49236 0 1765500 -125.49237 -125.49237 -0.24571218 -0.454258 0.030642874 -0.3135214 -125.49237 0 1765600 -125.49237 -125.49237 0.037616284 -0.0091350694 0.12923238 -0.0072484625 -125.49237 0 1765700 -125.49237 -125.49237 -0.01697086 -0.0088461974 -0.014208676 -0.027857706 -125.49237 0 1765800 -125.49237 -125.49237 -0.0011580675 -0.012772724 -0.0032770957 0.012575617 -125.49237 0 1765838 -125.49237 -125.49237 -0.00021097689 -0.00094758578 -0.0014246987 0.0017393538 -125.49237 0 Loop time of 1.97245 on 1 procs for 564 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.491282796 -125.49237275 -125.49237275 Force two-norm initial, final = 0.451418 1.11582e-05 Force max component initial, final = 0.428532 4.29522e-06 Final line search alpha, max atom move = 1 4.29522e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 75.00 Neigh | 0.26859 | 0.26859 | 0.26859 | 0.0 | 13.62 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 5.13 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.03 Other | | 0.1226 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 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 : 1765838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765838 -125.5297 -125.5297 -76.152554 39.107772 -45.106945 -222.45849 -125.5297 0 1765900 -125.53154 -125.53154 3.5944866 13.428832 11.714464 -14.359835 -125.53154 0 1766000 -125.53159 -125.53159 -0.53061539 0.50588296 1.028349 -3.1260781 -125.53159 0 1766100 -125.53159 -125.53159 0.43896554 0.17149198 1.1248639 0.020540717 -125.53159 0 1766200 -125.53159 -125.53159 -0.091108738 -0.061277971 -0.12252922 -0.089519021 -125.53159 0 1766300 -125.53159 -125.53159 0.016984823 0.013822002 0.021125228 0.01600724 -125.53159 0 1766400 -125.53159 -125.53159 -0.00075637625 -0.00081799671 -0.00043381402 -0.001017318 -125.53159 0 1766500 -125.53159 -125.53159 6.2767339e-05 1.8356935e-05 6.6702839e-05 0.00010324224 -125.53159 0 1766600 -125.53159 -125.53159 -8.3269201e-08 -1.0453441e-07 -6.9601065e-08 -7.5672126e-08 -125.53159 0 1766700 -125.53159 -125.53159 3.6670096e-10 -1.1010967e-09 1.2002997e-09 1.0008998e-09 -125.53159 0 1766713 -125.53159 -125.53159 -2.3190339e-09 -2.5325841e-11 -5.3571615e-09 -1.5746143e-09 -125.53159 0 Loop time of 2.82328 on 1 procs for 875 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.529695457 -125.5315888 -125.5315888 Force two-norm initial, final = 0.581908 1.63365e-11 Force max component initial, final = 0.549238 1.32238e-11 Final line search alpha, max atom move = 1 1.32238e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0941 | 2.0941 | 2.0941 | 0.0 | 74.17 Neigh | 0.32461 | 0.32461 | 0.32461 | 0.0 | 11.50 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 3.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.017137 | 0.017137 | 0.017137 | 0.0 | 0.61 Other | | 0.2759 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48713 ave 48713 max 48713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48713 Ave neighs/atom = 419.94 Neighbor list builds = 116 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 : 1766713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766713 -125.57651 -125.57651 -91.700039 47.707019 -56.803548 -266.00359 -125.57651 0 1766800 -125.5792 -125.5792 7.1281192 3.2467696 4.0465718 14.091016 -125.5792 0 1766900 -125.57925 -125.57925 0.07391852 0.0879873 0.055334345 0.078433915 -125.57925 0 1767000 -125.57925 -125.57925 0.15697279 0.20974955 0.00079234581 0.26037649 -125.57925 0 1767100 -125.57925 -125.57925 0.085148693 0.023453832 0.17901586 0.052976392 -125.57925 0 1767200 -125.57925 -125.57925 0.01604986 0.093352163 -0.0073007502 -0.037901834 -125.57925 0 1767300 -125.57925 -125.57925 -0.01156017 -0.029688692 0.006536227 -0.011528043 -125.57925 0 1767400 -125.57925 -125.57925 0.0018703714 0.0018366204 -0.00086664742 0.0046411412 -125.57925 0 1767500 -125.57925 -125.57925 7.178936e-07 -6.629608e-06 -6.2641603e-06 1.5047449e-05 -125.57925 0 1767552 -125.57925 -125.57925 1.6889531e-07 2.5258659e-07 1.2287569e-07 1.3122367e-07 -125.57925 0 Loop time of 2.59077 on 1 procs for 839 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.576505762 -125.579254701 -125.579254701 Force two-norm initial, final = 0.697557 1.11681e-09 Force max component initial, final = 0.656592 6.23244e-10 Final line search alpha, max atom move = 1 6.23244e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0347 | 2.0347 | 2.0347 | 0.0 | 78.54 Neigh | 0.20619 | 0.20619 | 0.20619 | 0.0 | 7.96 Comm | 0.095844 | 0.095844 | 0.095844 | 0.0 | 3.70 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.04 Other | | 0.2529 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48809 ave 48809 max 48809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48809 Ave neighs/atom = 420.767 Neighbor list builds = 119 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 : 1767552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767552 -125.62948 -125.62948 -104.08708 55.909662 -68.311248 -299.85966 -125.62948 0 1767600 -125.63272 -125.63272 2.1436644 2.8799562 5.6416796 -2.0906425 -125.63272 0 1767700 -125.63292 -125.63292 2.1301272 -3.2105487 4.028108 5.5728224 -125.63292 0 1767800 -125.63292 -125.63292 -0.30980799 -1.3430722 -0.18514894 0.59879713 -125.63292 0 1767900 -125.63292 -125.63292 0.044657162 -0.59865403 0.50169851 0.23092701 -125.63292 0 1768000 -125.63292 -125.63292 -0.065806169 -0.079399109 -0.052516666 -0.065502732 -125.63292 0 1768100 -125.63292 -125.63292 -0.064853843 -0.082178543 -0.044216564 -0.068166422 -125.63292 0 1768200 -125.63292 -125.63292 -0.0085004378 0.015469232 -0.030120868 -0.010849677 -125.63292 0 1768300 -125.63292 -125.63292 -0.026827837 -0.026079744 -0.023967471 -0.030436297 -125.63292 0 1768400 -125.63292 -125.63292 -0.00044631457 -0.00081069592 -0.00041585489 -0.00011239289 -125.63292 0 1768500 -125.63292 -125.63292 -2.4955195e-06 -6.8333905e-06 -3.6582795e-06 3.0051114e-06 -125.63292 0 1768600 -125.63292 -125.63292 -7.1957902e-07 -7.7752138e-07 -7.3021508e-07 -6.510006e-07 -125.63292 0 1768606 -125.63292 -125.63292 5.7630266e-09 -9.2268087e-08 2.3684884e-07 -1.2729168e-07 -125.63292 0 Loop time of 3.30071 on 1 procs for 1054 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.629477885 -125.632920607 -125.632920607 Force two-norm initial, final = 0.788815 7.10558e-10 Force max component initial, final = 0.739948 5.84316e-10 Final line search alpha, max atom move = 1 5.84316e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5212 | 2.5212 | 2.5212 | 0.0 | 76.38 Neigh | 0.26283 | 0.26283 | 0.26283 | 0.0 | 7.96 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 3.37 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.03 Other | | 0.4039 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48793 ave 48793 max 48793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48793 Ave neighs/atom = 420.629 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 : 1768606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768606 -125.68434 -125.68434 -103.66758 67.158971 -76.779554 -301.38216 -125.68434 0 1768700 -125.68786 -125.68786 1.5442294 1.3177912 2.0971231 1.2177741 -125.68786 0 1768800 -125.68791 -125.68791 0.055050401 -0.15590034 0.091435346 0.2296162 -125.68791 0 1768900 -125.68791 -125.68791 0.10215481 0.1696389 0.079078554 0.057746974 -125.68791 0 1769000 -125.68791 -125.68791 0.011051745 0.16368293 -0.11087334 -0.019654352 -125.68791 0 1769100 -125.68791 -125.68791 -0.0065475472 -0.0083478103 -0.0049040689 -0.0063907624 -125.68791 0 1769200 -125.68791 -125.68791 -0.0021971275 0.0079435246 -0.006399086 -0.0081358211 -125.68791 0 1769285 -125.68791 -125.68791 0.00051746075 -0.004454665 0.0057568989 0.0002501484 -125.68791 0 Loop time of 2.2082 on 1 procs for 679 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.68434247 -125.687909534 -125.687909534 Force two-norm initial, final = 0.802734 1.90438e-05 Force max component initial, final = 0.743473 1.41986e-05 Final line search alpha, max atom move = 1 1.41986e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6662 | 1.6662 | 1.6662 | 0.0 | 75.46 Neigh | 0.23007 | 0.23007 | 0.23007 | 0.0 | 10.42 Comm | 0.096436 | 0.096436 | 0.096436 | 0.0 | 4.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.03 Other | | 0.2146 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48834 ave 48834 max 48834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48834 Ave neighs/atom = 420.983 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769285 -125.73389 -125.73389 -93.501065 73.499677 -83.244003 -270.75887 -125.73389 0 1769300 -125.73622 -125.73622 -5.6714365 -1.8862339 -5.6639204 -9.4641551 -125.73622 0 1769400 -125.7367 -125.7367 0.52046357 0.97788673 4.792321 -4.208817 -125.7367 0 1769500 -125.73674 -125.73674 -0.18953746 -0.2017504 -0.26423921 -0.10262277 -125.73674 0 1769600 -125.73674 -125.73674 0.19310914 0.103932 0.11596734 0.35942809 -125.73674 0 1769700 -125.73674 -125.73674 0.0078684962 0.0054977968 0.011142206 0.0069654855 -125.73674 0 Loop time of 1.56401 on 1 procs for 415 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.733887841 -125.736740673 -125.736740673 Force two-norm initial, final = 0.737216 5.49138e-05 Force max component initial, final = 0.667726 2.74741e-05 Final line search alpha, max atom move = 1 2.74741e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97807 | 0.97807 | 0.97807 | 0.0 | 62.54 Neigh | 0.33529 | 0.33529 | 0.33529 | 0.0 | 21.44 Comm | 0.096063 | 0.096063 | 0.096063 | 0.0 | 6.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.03 Other | | 0.154 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48847 ave 48847 max 48847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48847 Ave neighs/atom = 421.095 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 : 1769700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769700 -125.76782 -125.76782 -61.400253 79.23419 -83.621189 -179.81376 -125.76782 0 1769800 -125.76911 -125.76911 -0.33680922 0.66137187 1.1725862 -2.8443857 -125.76911 0 1769900 -125.76912 -125.76912 0.33460148 -0.22580536 0.17042456 1.0591852 -125.76912 0 1770000 -125.76912 -125.76912 0.00032862381 -0.0073137443 -0.0007473495 0.0090469652 -125.76912 0 1770100 -125.76912 -125.76912 -0.00028481844 -0.00025492148 -0.00023353873 -0.0003659951 -125.76912 0 1770126 -125.76912 -125.76912 -0.00011962456 -0.00016197138 -5.7867431e-05 -0.00013903486 -125.76912 0 Loop time of 1.3199 on 1 procs for 426 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 = -125.767823244 -125.769123826 -125.769123826 Force two-norm initial, final = 0.53632 9.77979e-07 Force max component initial, final = 0.443326 3.99189e-07 Final line search alpha, max atom move = 1 3.99189e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 77.45 Neigh | 0.16642 | 0.16642 | 0.16642 | 0.0 | 12.61 Comm | 0.041304 | 0.041304 | 0.041304 | 0.0 | 3.13 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.04 Other | | 0.08932 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1770126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770126 -125.77427 -125.77427 -8.915742 81.803173 -75.706084 -32.844315 -125.77427 0 1770200 -125.77434 -125.77434 0.38044521 -0.21766791 -0.86320389 2.2222074 -125.77434 0 1770300 -125.77434 -125.77434 0.026973227 0.054055743 0.1226335 -0.09576956 -125.77434 0 1770400 -125.77434 -125.77434 0.0032559043 0.014957461 -0.010283626 0.0050938783 -125.77434 0 1770500 -125.77434 -125.77434 4.8553847e-06 2.013728e-05 -1.0156037e-06 -4.5555223e-06 -125.77434 0 1770600 -125.77434 -125.77434 2.6878334e-06 8.7321807e-07 3.6804515e-06 3.5098305e-06 -125.77434 0 1770700 -125.77434 -125.77434 2.6081366e-09 1.0405483e-09 2.3578544e-09 4.426007e-09 -125.77434 0 1770724 -125.77434 -125.77434 2.1756048e-11 2.5082931e-09 -1.3977824e-09 -1.0452426e-09 -125.77434 0 Loop time of 1.71477 on 1 procs for 598 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.774268642 -125.774340919 -125.774340919 Force two-norm initial, final = 0.287051 7.59249e-12 Force max component initial, final = 0.20165 6.18193e-12 Final line search alpha, max atom move = 1 6.18193e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3904 | 1.3904 | 1.3904 | 0.0 | 81.08 Neigh | 0.063713 | 0.063713 | 0.063713 | 0.0 | 3.72 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 6.28 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.04 Other | | 0.1522 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1770724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770724 -125.7454 -125.7454 58.643488 76.267039 -59.88766 159.55108 -125.7454 0 1770800 -125.74631 -125.74631 1.3022128 1.6194138 2.6556587 -0.36843407 -125.74631 0 1770900 -125.74633 -125.74633 0.21123546 0.52260809 -0.14963796 0.26073625 -125.74633 0 1771000 -125.74633 -125.74633 0.14560441 0.28398693 0.10281024 0.050016053 -125.74633 0 1771100 -125.74633 -125.74633 0.014311424 0.017868272 0.012749237 0.012316762 -125.74633 0 1771200 -125.74633 -125.74633 -0.00043035713 -0.0007893916 -0.00070675691 0.00020507711 -125.74633 0 1771300 -125.74633 -125.74633 -4.9843328e-07 8.7428052e-07 -1.0369693e-06 -1.332611e-06 -125.74633 0 1771376 -125.74633 -125.74633 -5.8271421e-06 -8.5507345e-06 -2.5629785e-06 -6.3677132e-06 -125.74633 0 Loop time of 2.0061 on 1 procs for 652 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.745397793 -125.746328116 -125.746328116 Force two-norm initial, final = 0.469171 2.7058e-08 Force max component initial, final = 0.393293 2.1079e-08 Final line search alpha, max atom move = 1 2.1079e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5902 | 1.5902 | 1.5902 | 0.0 | 79.27 Neigh | 0.17817 | 0.17817 | 0.17817 | 0.0 | 8.88 Comm | 0.054492 | 0.054492 | 0.054492 | 0.0 | 2.72 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.1824 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1771376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771376 -125.68335 -125.68335 126.4944 63.004891 -40.540146 357.01845 -125.68335 0 1771400 -125.68717 -125.68717 5.2184915 2.5487279 7.6263247 5.480422 -125.68717 0 1771500 -125.68767 -125.68767 0.80728453 1.3142814 -0.70937877 1.816951 -125.68767 0 1771600 -125.68768 -125.68768 -0.058034947 -0.45240825 0.5372456 -0.25894219 -125.68768 0 1771700 -125.68768 -125.68768 0.28218253 0.53594294 -0.25591786 0.56652252 -125.68768 0 1771800 -125.68768 -125.68768 -0.040704652 0.071086597 -0.10909658 -0.084103968 -125.68768 0 1771900 -125.68768 -125.68768 0.0079803721 -0.014690854 0.014094169 0.024537802 -125.68768 0 1772000 -125.68768 -125.68768 0.0041788586 0.0027135529 -0.00049593897 0.010318962 -125.68768 0 1772100 -125.68768 -125.68768 0.00017486962 0.0003293246 0.00089265874 -0.00069737449 -125.68768 0 1772200 -125.68768 -125.68768 4.9037351e-06 2.3284891e-06 6.8083879e-06 5.5743282e-06 -125.68768 0 1772300 -125.68768 -125.68768 5.9108639e-08 8.3656429e-08 1.9993273e-08 7.3676215e-08 -125.68768 0 1772357 -125.68768 -125.68768 -9.3156989e-10 -2.0429524e-10 -2.0313385e-10 -2.3872806e-09 -125.68768 0 Loop time of 3.23558 on 1 procs for 981 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.683354627 -125.687677195 -125.687677195 Force two-norm initial, final = 0.92186 7.5424e-12 Force max component initial, final = 0.88018 5.88508e-12 Final line search alpha, max atom move = 1 5.88508e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7089 | 2.7089 | 2.7089 | 0.0 | 83.72 Neigh | 0.18286 | 0.18286 | 0.18286 | 0.0 | 5.65 Comm | 0.16032 | 0.16032 | 0.16032 | 0.0 | 4.95 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.04 Other | | 0.1821 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 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 : 1772357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772357 -125.59985 -125.59985 175.38031 40.483425 -21.792523 507.45002 -125.59985 0 1772400 -125.60772 -125.60772 -3.5137239 8.034353 -11.343583 -7.2319414 -125.60772 0 1772500 -125.60817 -125.60817 0.78259828 1.1813119 1.6894248 -0.52294189 -125.60817 0 1772600 -125.60818 -125.60818 -0.2006119 -0.3827374 -0.42056351 0.20146521 -125.60818 0 1772700 -125.60818 -125.60818 0.25811347 0.30780671 0.20332521 0.26320849 -125.60818 0 1772800 -125.60818 -125.60818 0.09063 0.069956118 -0.0202293 0.22216318 -125.60818 0 1772900 -125.60818 -125.60818 -0.024351125 -0.034269838 0.048057825 -0.086841363 -125.60818 0 1773000 -125.60818 -125.60818 0.0032366356 -0.00019204994 -0.0010216162 0.010923573 -125.60818 0 1773100 -125.60818 -125.60818 0.0004437691 0.00099887812 -0.00037175034 0.0007041795 -125.60818 0 1773200 -125.60818 -125.60818 0.00024083817 0.0004551582 7.1254462e-05 0.00019610186 -125.60818 0 1773300 -125.60818 -125.60818 3.6219834e-06 2.5059422e-06 2.7600402e-06 5.5999677e-06 -125.60818 0 1773400 -125.60818 -125.60818 -3.0662323e-07 -1.7207429e-07 -2.099503e-07 -5.3784509e-07 -125.60818 0 1773500 -125.60818 -125.60818 1.2982049e-09 -1.5605669e-09 2.4660399e-09 2.9891418e-09 -125.60818 0 1773588 -125.60818 -125.60818 1.8433969e-09 -4.9839498e-10 7.6991873e-09 -1.6706018e-09 -125.60818 0 Loop time of 4.28533 on 1 procs for 1231 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.599845708 -125.608178905 -125.608178905 Force two-norm initial, final = 1.28875 2.02696e-11 Force max component initial, final = 1.25145 1.89959e-11 Final line search alpha, max atom move = 1 1.89959e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.52 | 3.52 | 3.52 | 0.0 | 82.14 Neigh | 0.17388 | 0.17388 | 0.17388 | 0.0 | 4.06 Comm | 0.20713 | 0.20713 | 0.20713 | 0.0 | 4.83 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.010927 | 0.010927 | 0.010927 | 0.0 | 0.25 Other | | 0.3731 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773588 -125.5085 -125.5085 199.82821 14.774407 -5.3694072 590.07963 -125.5085 0 1773600 -125.51724 -125.51724 -0.32896882 -10.657278 -11.16371 20.834082 -125.51724 0 1773700 -125.51928 -125.51928 -0.65088421 -1.1936424 0.49434271 -1.253353 -125.51928 0 1773800 -125.5193 -125.5193 0.14023236 -0.25392335 0.029095582 0.64552483 -125.5193 0 1773900 -125.51931 -125.51931 -0.11619008 0.15288618 -0.7415079 0.24005147 -125.51931 0 1774000 -125.51931 -125.51931 0.0033954559 -0.0052710326 -0.00077334807 0.016230748 -125.51931 0 1774100 -125.51931 -125.51931 -1.8838118e-05 -0.0008920566 0.0016810679 -0.00084552564 -125.51931 0 1774200 -125.51931 -125.51931 -1.9291564e-05 -3.6461353e-05 6.016962e-06 -2.7430301e-05 -125.51931 0 1774300 -125.51931 -125.51931 4.8427182e-08 5.7141812e-08 6.4469356e-08 2.3670376e-08 -125.51931 0 1774400 -125.51931 -125.51931 -4.4569548e-09 -6.323531e-09 -3.80176e-09 -3.2455734e-09 -125.51931 0 1774405 -125.51931 -125.51931 1.2081669e-10 -2.6244378e-10 8.9178721e-11 5.3571514e-10 -125.51931 0 Loop time of 2.58892 on 1 procs for 817 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.508497536 -125.519305824 -125.519305824 Force two-norm initial, final = 1.4931 3.3467e-12 Force max component initial, final = 1.45588 1.32164e-12 Final line search alpha, max atom move = 1 1.32164e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8128 | 1.8128 | 1.8128 | 0.0 | 70.02 Neigh | 0.42203 | 0.42203 | 0.42203 | 0.0 | 16.30 Comm | 0.12265 | 0.12265 | 0.12265 | 0.0 | 4.74 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.2302 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48727 ave 48727 max 48727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48727 Ave neighs/atom = 420.06 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774405 -125.41909 -125.41909 203.99826 -4.2706405 4.2776014 611.98782 -125.41909 0 1774500 -125.43033 -125.43033 0.8349896 1.5072379 -1.3558629 2.3535938 -125.43033 0 1774600 -125.43036 -125.43036 -0.61944871 -1.6574067 -0.62867527 0.42773585 -125.43036 0 1774700 -125.43036 -125.43036 0.13734559 0.10853292 0.33962035 -0.036116503 -125.43036 0 1774800 -125.43036 -125.43036 -0.025121579 -0.023960056 -0.047823745 -0.0035809341 -125.43036 0 1774900 -125.43036 -125.43036 -0.001570454 -0.0015871044 -0.0012067799 -0.0019174776 -125.43036 0 1775000 -125.43036 -125.43036 -0.0015523303 -0.0038541474 -0.00019240784 -0.00061043555 -125.43036 0 1775100 -125.43036 -125.43036 -0.00018581104 -0.00020401289 -0.00036327119 9.8509627e-06 -125.43036 0 1775200 -125.43036 -125.43036 3.0800202e-08 2.5935557e-08 3.3784528e-08 3.2680522e-08 -125.43036 0 1775300 -125.43036 -125.43036 7.0509295e-10 7.9965859e-10 1.6680798e-09 -3.524595e-10 -125.43036 0 1775326 -125.43036 -125.43036 -4.7981211e-10 -5.5839138e-10 -2.4986915e-10 -6.3117579e-10 -125.43036 0 Loop time of 3.15871 on 1 procs for 921 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.419092985 -125.43036479 -125.43036479 Force two-norm initial, final = 1.54764 3.0205e-12 Force max component initial, final = 1.51072 1.55798e-12 Final line search alpha, max atom move = 1 1.55798e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4612 | 2.4612 | 2.4612 | 0.0 | 77.92 Neigh | 0.30788 | 0.30788 | 0.30788 | 0.0 | 9.75 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 3.29 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.04 Other | | 0.2844 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48681 ave 48681 max 48681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48681 Ave neighs/atom = 419.664 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 : 1775326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775326 -125.33676 -125.33676 193.18153 -16.393267 7.8026501 588.13522 -125.33676 0 1775400 -125.3468 -125.3468 3.0669895 5.5610939 2.8280173 0.8118573 -125.3468 0 1775500 -125.34701 -125.34701 -0.18828806 -0.21034811 -0.19786743 -0.15664863 -125.34701 0 1775600 -125.34702 -125.34702 -0.26558972 0.13588855 -0.49857093 -0.43408679 -125.34702 0 1775700 -125.34702 -125.34702 0.0050484047 0.0049734155 -0.034074794 0.044246592 -125.34702 0 1775800 -125.34702 -125.34702 -0.0004436007 -0.0036676993 -0.0020772089 0.0044141061 -125.34702 0 1775900 -125.34702 -125.34702 1.2805613e-06 -3.9575424e-05 -1.0374935e-05 5.3792042e-05 -125.34702 0 1776000 -125.34702 -125.34702 -7.9090986e-08 -6.9710425e-07 1.370136e-07 3.228177e-07 -125.34702 0 1776100 -125.34702 -125.34702 1.869617e-08 1.7967461e-08 2.218014e-08 1.5940909e-08 -125.34702 0 1776177 -125.34702 -125.34702 4.0086091e-10 -1.351998e-09 6.6385658e-10 1.8907242e-09 -125.34702 0 Loop time of 3.29378 on 1 procs for 851 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.336764256 -125.347016147 -125.347016147 Force two-norm initial, final = 1.48763 7.43545e-12 Force max component initial, final = 1.45263 4.66968e-12 Final line search alpha, max atom move = 1 4.66968e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4253 | 2.4253 | 2.4253 | 0.0 | 73.63 Neigh | 0.3336 | 0.3336 | 0.3336 | 0.0 | 10.13 Comm | 0.13649 | 0.13649 | 0.13649 | 0.0 | 4.14 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.024071 | 0.024071 | 0.024071 | 0.0 | 0.73 Other | | 0.3742 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48629 ave 48629 max 48629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48629 Ave neighs/atom = 419.216 Neighbor list builds = 137 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776177 -125.26391 -125.26391 176.5599 -23.872613 10.963983 542.58833 -125.26391 0 1776200 -125.27143 -125.27143 11.180747 -8.1051137 36.330742 5.3166123 -125.27143 0 1776300 -125.27243 -125.27243 2.3886053 4.5475866 -0.43521838 3.0534478 -125.27243 0 1776400 -125.27247 -125.27247 1.9579352 -4.3904813 0.42584355 9.8384435 -125.27247 0 1776500 -125.27247 -125.27247 0.13818362 0.15486808 0.1395059 0.12017687 -125.27247 0 1776600 -125.27248 -125.27248 0.056442989 0.063829022 0.030213297 0.075286648 -125.27248 0 1776700 -125.27248 -125.27248 -0.00032677188 -0.005310183 0.00079434048 0.0035355269 -125.27248 0 1776800 -125.27248 -125.27248 0.036276278 0.024185202 0.051551439 0.033092194 -125.27248 0 1776900 -125.27248 -125.27248 -1.5734319e-05 -0.00040394872 -0.000180937 0.00053768276 -125.27248 0 1777000 -125.27248 -125.27248 -3.0708177e-09 1.4489063e-07 -1.5778791e-07 3.6848285e-09 -125.27248 0 1777100 -125.27248 -125.27248 -2.1654969e-09 2.7301235e-09 2.7385875e-09 -1.1965202e-08 -125.27248 0 1777165 -125.27248 -125.27248 1.0020655e-09 2.5227803e-10 6.821389e-10 2.0717795e-09 -125.27248 0 Loop time of 2.9123 on 1 procs for 988 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 = -125.263905053 -125.272475262 -125.272475262 Force two-norm initial, final = 1.37255 6.08956e-12 Force max component initial, final = 1.34086 5.11973e-12 Final line search alpha, max atom move = 1 5.11973e-12 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2191 | 2.2191 | 2.2191 | 0.0 | 76.20 Neigh | 0.35437 | 0.35437 | 0.35437 | 0.0 | 12.17 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 3.62 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.04 Other | | 0.232 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 186 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777165 -125.20155 -125.20155 151.0088 -28.19306 11.452727 469.76672 -125.20155 0 1777200 -125.20754 -125.20754 1.3929209 -0.030611194 -2.5951997 6.8045736 -125.20754 0 1777300 -125.20805 -125.20805 6.8235681 7.2503071 17.312635 -4.092238 -125.20805 0 1777400 -125.20809 -125.20809 0.28526068 0.20260264 -0.44578689 1.0989663 -125.20809 0 1777500 -125.20809 -125.20809 -0.59098922 -0.39059215 -0.94624136 -0.43613415 -125.20809 0 1777600 -125.20809 -125.20809 -0.044746481 -0.022457688 -0.1085526 -0.0032291515 -125.20809 0 1777700 -125.20809 -125.20809 0.020780104 0.015080128 0.018527775 0.028732408 -125.20809 0 1777800 -125.20809 -125.20809 0.01483164 0.00092420393 0.020085287 0.023485431 -125.20809 0 1777900 -125.20809 -125.20809 8.780198e-07 0.00037882172 0.00044556013 -0.00082174779 -125.20809 0 1778000 -125.20809 -125.20809 6.3329652e-09 -3.4170082e-08 -3.9044016e-08 9.2212993e-08 -125.20809 0 1778044 -125.20809 -125.20809 1.3928119e-07 2.0233161e-07 5.5927846e-08 1.595841e-07 -125.20809 0 Loop time of 3.36601 on 1 procs for 879 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.201549356 -125.208087617 -125.208087617 Force two-norm initial, final = 1.18987 6.5837e-10 Force max component initial, final = 1.1615 5.00526e-10 Final line search alpha, max atom move = 1 5.00526e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6009 | 2.6009 | 2.6009 | 0.0 | 77.27 Neigh | 0.37122 | 0.37122 | 0.37122 | 0.0 | 11.03 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 3.02 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.03 Other | | 0.291 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48581 ave 48581 max 48581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48581 Ave neighs/atom = 418.802 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778044 -125.14936 -125.14936 126.22673 -28.669016 9.627672 397.72152 -125.14936 0 1778100 -125.15397 -125.15397 7.9151307 33.717718 -35.473496 25.50117 -125.15397 0 1778200 -125.15408 -125.15408 -3.9328874 -2.7096115 -4.9445597 -4.144491 -125.15408 0 1778300 -125.15408 -125.15408 -0.068815063 -0.7195873 0.52812709 -0.014984975 -125.15408 0 1778400 -125.15408 -125.15408 0.057901002 0.11874284 0.015428086 0.039532085 -125.15408 0 1778500 -125.15408 -125.15408 0.080088566 -0.1194299 0.24776506 0.11193053 -125.15408 0 1778600 -125.15408 -125.15408 0.0040462216 0.0075660532 0.0040197845 0.00055282715 -125.15408 0 1778700 -125.15408 -125.15408 0.0010928921 0.0012154386 0.00080994978 0.0012532879 -125.15408 0 1778800 -125.15408 -125.15408 0.00060824335 0.0012354177 0.0010779063 -0.00048859386 -125.15408 0 1778900 -125.15408 -125.15408 2.472528e-08 2.4882243e-07 -8.7969607e-07 7.0504948e-07 -125.15408 0 1778904 -125.15408 -125.15408 2.2457758e-08 -5.8104206e-08 1.0557116e-07 1.9906314e-08 -125.15408 0 Loop time of 3.20912 on 1 procs for 860 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.149363414 -125.154084008 -125.154084008 Force two-norm initial, final = 1.00811 3.44654e-10 Force max component initial, final = 0.983818 2.61237e-10 Final line search alpha, max atom move = 1 2.61237e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5093 | 2.5093 | 2.5093 | 0.0 | 78.19 Neigh | 0.24973 | 0.24973 | 0.24973 | 0.0 | 7.78 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 3.77 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.03 Other | | 0.3278 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 1778904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778904 -125.10711 -125.10711 100.01422 -28.731035 6.9373533 321.83634 -125.10711 0 1779000 -125.11021 -125.11021 -3.0830661 -7.9938172 3.2896798 -4.5450609 -125.11021 0 1779100 -125.11026 -125.11026 0.72577046 0.55122838 1.3675757 0.25850729 -125.11026 0 1779200 -125.11026 -125.11026 0.30005786 0.20779245 -0.11191611 0.80429724 -125.11026 0 1779300 -125.11026 -125.11026 0.044464772 0.06627317 0.051746517 0.01537463 -125.11026 0 1779400 -125.11026 -125.11026 0.080478101 0.12492376 0.02469104 0.091819501 -125.11026 0 1779500 -125.11026 -125.11026 -0.0082541109 -0.023951541 0.0201248 -0.020935592 -125.11026 0 1779600 -125.11026 -125.11026 0.0099477616 0.024271341 -0.023290742 0.028862686 -125.11026 0 1779700 -125.11026 -125.11026 -0.00025009283 -0.00012146622 -0.00036847879 -0.00026033348 -125.11026 0 1779800 -125.11026 -125.11026 -1.0801635e-08 6.959833e-09 7.4047317e-09 -4.676947e-08 -125.11026 0 1779900 -125.11026 -125.11026 -2.5333626e-08 -2.4090385e-08 -3.0687121e-08 -2.1223372e-08 -125.11026 0 1779942 -125.11026 -125.11026 1.8695423e-09 3.8889207e-09 -5.4611458e-10 2.2658208e-09 -125.11026 0 Loop time of 3.72739 on 1 procs for 1038 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.107110275 -125.110261327 -125.110261327 Force two-norm initial, final = 0.816993 1.13529e-11 Force max component initial, final = 0.79642 9.62703e-12 Final line search alpha, max atom move = 1 9.62703e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8254 | 2.8254 | 2.8254 | 0.0 | 75.80 Neigh | 0.36609 | 0.36609 | 0.36609 | 0.0 | 9.82 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 3.55 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.03 Other | | 0.4021 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779942 -125.07439 -125.07439 77.476654 -24.151835 6.1751058 250.40669 -125.07439 0 1780000 -125.07627 -125.07627 -0.36658701 8.0360941 12.372675 -21.50853 -125.07627 0 1780100 -125.07631 -125.07631 0.81988596 0.49020484 1.4319708 0.53748229 -125.07631 0 1780200 -125.07631 -125.07631 -0.28582578 -0.33189755 0.15039051 -0.6759703 -125.07631 0 1780300 -125.07631 -125.07631 0.73645542 3.0753304 0.23381514 -1.0997792 -125.07631 0 1780400 -125.07631 -125.07631 0.084685845 0.12136417 -0.053488477 0.18618184 -125.07631 0 1780500 -125.07631 -125.07631 -0.0015456909 -0.00061783927 -0.0016964887 -0.0023227446 -125.07631 0 1780600 -125.07631 -125.07631 -0.00012370219 0.00030465755 0.00036504755 -0.0010408117 -125.07631 0 1780700 -125.07631 -125.07631 5.9933166e-09 -1.4135728e-07 1.5849265e-07 8.4458347e-10 -125.07631 0 1780739 -125.07631 -125.07631 -8.3343457e-09 1.3226083e-08 -1.6724761e-08 -2.150436e-08 -125.07631 0 Loop time of 2.51599 on 1 procs for 797 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.074388277 -125.076313661 -125.076313661 Force two-norm initial, final = 0.636056 8.28921e-11 Force max component initial, final = 0.61986 5.32322e-11 Final line search alpha, max atom move = 1 5.32322e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9237 | 1.9237 | 1.9237 | 0.0 | 76.46 Neigh | 0.20952 | 0.20952 | 0.20952 | 0.0 | 8.33 Comm | 0.13827 | 0.13827 | 0.13827 | 0.0 | 5.50 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.04 Other | | 0.2434 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1780739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780739 -125.05087 -125.05087 57.125784 -15.36413 5.7428893 180.99859 -125.05087 0 1780800 -125.05186 -125.05186 -7.661894 16.952795 -12.601639 -27.336838 -125.05186 0 1780900 -125.05188 -125.05188 0.12197961 0.5782426 0.1692648 -0.38156856 -125.05188 0 1781000 -125.05188 -125.05188 0.50486401 0.53706242 0.71734447 0.26018515 -125.05188 0 1781100 -125.05188 -125.05188 0.10548399 0.17033206 0.048188347 0.097931556 -125.05188 0 1781200 -125.05188 -125.05188 -0.10776882 -0.10199249 -0.075088946 -0.14622502 -125.05188 0 1781300 -125.05188 -125.05188 -0.00014521982 0.00061048883 0.00016867343 -0.0012148217 -125.05188 0 1781400 -125.05188 -125.05188 6.7010834e-05 0.0016457298 -1.4023241e-05 -0.001430674 -125.05188 0 1781500 -125.05188 -125.05188 -3.4626034e-07 3.2748498e-05 -2.840054e-05 -5.3867392e-06 -125.05188 0 1781552 -125.05188 -125.05188 3.2178987e-08 3.3337075e-09 6.7078128e-08 2.6125127e-08 -125.05188 0 Loop time of 2.61128 on 1 procs for 813 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.050867403 -125.051882742 -125.051882742 Force two-norm initial, final = 0.459307 1.78677e-10 Force max component initial, final = 0.448162 1.66118e-10 Final line search alpha, max atom move = 1 1.66118e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.177 | 2.177 | 2.177 | 0.0 | 83.37 Neigh | 0.12118 | 0.12118 | 0.12118 | 0.0 | 4.64 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 4.63 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.1909 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1781552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781552 -125.0362 -125.0362 34.461599 -11.793971 2.9766345 112.20213 -125.0362 0 1781600 -125.03658 -125.03658 -2.5153703 -11.510065 14.309692 -10.345737 -125.03658 0 1781700 -125.0366 -125.0366 -0.27896998 -0.76697927 -0.16355796 0.093627297 -125.0366 0 1781800 -125.0366 -125.0366 0.0023983239 0.06009825 -0.16653345 0.11363018 -125.0366 0 1781900 -125.0366 -125.0366 0.18120841 -0.23368517 0.42622227 0.35108812 -125.0366 0 1782000 -125.0366 -125.0366 -0.0028979411 -0.0046353615 -0.00097941085 -0.0030790511 -125.0366 0 1782100 -125.0366 -125.0366 -0.00024203983 -0.00033690729 0.0013061057 -0.0016953179 -125.0366 0 1782200 -125.0366 -125.0366 -0.00060328403 -0.00053070012 -0.0013197922 4.0640217e-05 -125.0366 0 1782211 -125.0366 -125.0366 3.3058804e-05 4.6288237e-05 4.4074573e-05 8.8136023e-06 -125.0366 0 Loop time of 1.99315 on 1 procs for 659 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.036201413 -125.036597767 -125.036597767 Force two-norm initial, final = 0.285207 2.18076e-07 Force max component initial, final = 0.277872 1.14649e-07 Final line search alpha, max atom move = 1 1.14649e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.607 | 1.607 | 1.607 | 0.0 | 80.63 Neigh | 0.098527 | 0.098527 | 0.098527 | 0.0 | 4.94 Comm | 0.1112 | 0.1112 | 0.1112 | 0.0 | 5.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.04 Other | | 0.1755 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1782211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782211 -125.03025 -125.03025 15.037388 -2.5913023 1.255289 46.448177 -125.03025 0 1782300 -125.03031 -125.03031 0.94110017 1.1992803 0.35762121 1.266399 -125.03031 0 1782400 -125.03032 -125.03032 0.051608392 0.05077811 0.030916683 0.073130383 -125.03032 0 1782500 -125.03032 -125.03032 0.00075231498 0.0095071187 -0.011926751 0.0046765776 -125.03032 0 1782600 -125.03032 -125.03032 -1.0391173e-05 -1.7519158e-05 -2.8811247e-05 1.5156885e-05 -125.03032 0 1782700 -125.03032 -125.03032 -2.767806e-08 -3.7998127e-08 -2.2842887e-08 -2.2193165e-08 -125.03032 0 1782792 -125.03032 -125.03032 -1.503794e-09 -1.5072773e-09 -2.7067767e-09 -2.9732805e-10 -125.03032 0 Loop time of 1.67598 on 1 procs for 581 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.030248844 -125.030317166 -125.030317166 Force two-norm initial, final = 0.117583 7.99144e-12 Force max component initial, final = 0.115044 6.70454e-12 Final line search alpha, max atom move = 1 6.70454e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 80.37 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 6.18 Comm | 0.047321 | 0.047321 | 0.047321 | 0.0 | 2.82 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.04 Other | | 0.1772 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 1782792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782792 -125.03295 -125.03295 -4.9800088 3.5738874 -0.42956722 -18.084346 -125.03295 0 1782800 -125.03296 -125.03296 -0.45559499 -0.79125167 0.22139814 -0.79693144 -125.03296 0 1782900 -125.03296 -125.03296 0.05334104 -0.054493036 0.084169671 0.13034648 -125.03296 0 1783000 -125.03296 -125.03296 -0.00019253378 0.001591488 -0.0017357147 -0.00043337461 -125.03296 0 1783100 -125.03296 -125.03296 -4.5031478e-05 -0.00046223679 0.00045816513 -0.00013102278 -125.03296 0 1783200 -125.03296 -125.03296 5.4706456e-10 -6.7251807e-08 2.1792437e-08 4.7100563e-08 -125.03296 0 1783271 -125.03296 -125.03296 6.3140174e-10 -4.4345512e-09 1.2563202e-09 5.0724363e-09 -125.03296 0 Loop time of 1.30696 on 1 procs for 479 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.032951126 -125.03296203 -125.03296203 Force two-norm initial, final = 0.0466054 2.60289e-11 Force max component initial, final = 0.0447941 1.25642e-11 Final line search alpha, max atom move = 1 1.25642e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 79.68 Neigh | 0.012289 | 0.012289 | 0.012289 | 0.0 | 0.94 Comm | 0.02419 | 0.02419 | 0.02419 | 0.0 | 1.85 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.04 Other | | 0.2285 | | | 17.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1783271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783271 -125.04429 -125.04429 -24.473553 7.2184166 0.17526902 -80.814346 -125.04429 0 1783300 -125.04449 -125.04449 1.1598632 -1.489134 1.7224693 3.2462542 -125.04449 0 1783400 -125.04451 -125.04451 0.70432741 0.70654811 1.0682135 0.33822061 -125.04451 0 1783500 -125.04451 -125.04451 0.33598483 -0.79508002 0.83035435 0.97268015 -125.04451 0 1783600 -125.04451 -125.04451 -0.11702 -0.28751889 0.038598239 -0.10213936 -125.04451 0 1783700 -125.04451 -125.04451 0.0040899284 -0.056680129 0.023586863 0.045363051 -125.04451 0 1783800 -125.04451 -125.04451 0.00028173671 0.002791534 -0.0034640443 0.0015177205 -125.04451 0 1783900 -125.04451 -125.04451 -4.2983669e-06 -0.00042394697 0.00023812623 0.00017292564 -125.04451 0 1784000 -125.04451 -125.04451 -4.5321972e-05 3.6795174e-05 0.00021818273 -0.00039094382 -125.04451 0 1784100 -125.04451 -125.04451 -1.6327368e-08 -2.7097253e-08 -7.9268665e-09 -1.3957983e-08 -125.04451 0 1784162 -125.04451 -125.04451 -2.2077718e-09 -7.0256155e-10 -1.653973e-09 -4.266781e-09 -125.04451 0 Loop time of 2.5066 on 1 procs for 891 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.04428958 -125.044509165 -125.044509165 Force two-norm initial, final = 0.205092 1.28524e-11 Force max component initial, final = 0.20017 1.05684e-11 Final line search alpha, max atom move = 1 1.05684e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0574 | 2.0574 | 2.0574 | 0.0 | 82.08 Neigh | 0.11676 | 0.11676 | 0.11676 | 0.0 | 4.66 Comm | 0.059821 | 0.059821 | 0.059821 | 0.0 | 2.39 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.04 Other | | 0.2714 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1784162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784162 -125.06443 -125.06443 -42.43008 15.240315 -1.0309299 -141.49962 -125.06443 0 1784200 -125.06506 -125.06506 -24.790359 1.7880783 -42.489541 -33.669614 -125.06506 0 1784300 -125.06511 -125.06511 0.3930516 0.47085411 0.18210522 0.52619548 -125.06511 0 1784400 -125.06511 -125.06511 0.0040636155 -0.13131468 0.16714862 -0.023643094 -125.06511 0 1784500 -125.06511 -125.06511 0.023625385 -0.16128522 0.24599395 -0.013832572 -125.06511 0 1784600 -125.06511 -125.06511 -0.014536783 -0.016485951 -0.014891258 -0.012233141 -125.06511 0 1784700 -125.06511 -125.06511 -0.0039768031 -0.0019402502 -0.0068141451 -0.0031760141 -125.06511 0 1784800 -125.06511 -125.06511 -0.0048775897 0.0015623912 -0.010899864 -0.0052952959 -125.06511 0 1784900 -125.06511 -125.06511 2.7191017e-06 4.6791222e-05 -4.7264409e-05 8.6304924e-06 -125.06511 0 1785000 -125.06511 -125.06511 1.5467989e-08 1.1956044e-07 1.1301424e-07 -1.8617071e-07 -125.06511 0 1785044 -125.06511 -125.06511 -7.1442319e-09 9.6466948e-09 -2.1292799e-08 -9.7865921e-09 -125.06511 0 Loop time of 2.5304 on 1 procs for 882 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 = -125.064431299 -125.065114284 -125.065114284 Force two-norm initial, final = 0.359746 1.20267e-10 Force max component initial, final = 0.35045 5.2728e-11 Final line search alpha, max atom move = 1 5.2728e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9818 | 1.9818 | 1.9818 | 0.0 | 78.32 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 4.79 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 4.59 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.04 Other | | 0.31 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1785044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785044 -125.09363 -125.09363 -64.304994 16.286373 -6.254568 -202.94679 -125.09363 0 1785100 -125.09501 -125.09501 -0.54953242 -2.3768127 -2.0815332 2.8097487 -125.09501 0 1785200 -125.09505 -125.09505 -0.073580044 0.3081551 -0.082984039 -0.44591119 -125.09505 0 1785300 -125.09506 -125.09506 0.048612551 -0.11233973 0.35717939 -0.099002007 -125.09506 0 1785400 -125.09506 -125.09506 0.057440345 0.040144449 0.43761016 -0.30543358 -125.09506 0 1785500 -125.09506 -125.09506 -0.0013720699 -0.0038554885 0.00054215978 -0.00080288084 -125.09506 0 1785600 -125.09506 -125.09506 -4.1640183e-05 -1.8658882e-05 -4.9076494e-05 -5.7185172e-05 -125.09506 0 1785700 -125.09506 -125.09506 -1.0627896e-06 3.1511456e-06 -3.9551015e-06 -2.384413e-06 -125.09506 0 1785800 -125.09506 -125.09506 3.3182978e-09 1.2900743e-08 2.0153952e-10 -3.1473893e-09 -125.09506 0 1785900 -125.09506 -125.09506 1.8132402e-09 5.5938157e-09 -5.3901948e-10 3.849245e-10 -125.09506 0 1785916 -125.09506 -125.09506 3.816815e-09 -1.6069176e-09 9.1066973e-09 3.9506654e-09 -125.09506 0 Loop time of 2.60568 on 1 procs for 872 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.093632954 -125.095056814 -125.095056814 Force two-norm initial, final = 0.514805 2.95668e-11 Force max component initial, final = 0.502557 2.25461e-11 Final line search alpha, max atom move = 1 2.25461e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 75.59 Neigh | 0.24082 | 0.24082 | 0.24082 | 0.0 | 9.24 Comm | 0.067537 | 0.067537 | 0.067537 | 0.0 | 2.59 Output | 0.012477 | 0.012477 | 0.012477 | 0.0 | 0.48 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.04 Other | | 0.3142 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 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 : 1785916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785916 -125.13224 -125.13224 -82.361073 21.10725 -6.609732 -261.58074 -125.13224 0 1786000 -125.1346 -125.1346 3.088752 1.7519106 12.161688 -4.6473429 -125.1346 0 1786100 -125.13466 -125.13466 -0.34496965 -0.26997909 -1.3449968 0.58006691 -125.13466 0 1786200 -125.13466 -125.13466 0.15350215 -0.071113454 0.3703242 0.16129571 -125.13466 0 1786300 -125.13466 -125.13466 -0.0078760845 -0.021933764 0.025867264 -0.027561754 -125.13466 0 1786400 -125.13466 -125.13466 -0.020403581 -0.023769758 -0.0049500945 -0.032490891 -125.13466 0 1786500 -125.13466 -125.13466 -0.0030321214 -0.0015235362 -0.0096325701 0.0020597421 -125.13466 0 1786600 -125.13466 -125.13466 -0.006575314 -0.0050821539 -0.013485034 -0.0011587538 -125.13466 0 1786700 -125.13466 -125.13466 -0.0015296856 -0.00051549361 -0.0029547095 -0.0011188536 -125.13466 0 1786800 -125.13466 -125.13466 3.403266e-05 4.0463231e-05 4.0526034e-05 2.1108717e-05 -125.13466 0 1786900 -125.13466 -125.13466 5.4477261e-07 8.4059409e-09 2.0235359e-05 -1.8609447e-05 -125.13466 0 1787000 -125.13466 -125.13466 3.796285e-07 4.4386974e-07 3.082433e-07 3.8677248e-07 -125.13466 0 1787100 -125.13466 -125.13466 -1.5908163e-08 -1.7755871e-08 -2.1251817e-08 -8.7168004e-09 -125.13466 0 1787140 -125.13466 -125.13466 -2.0710179e-09 -2.8333268e-09 -8.2831281e-10 -2.5514141e-09 -125.13466 0 Loop time of 3.48229 on 1 procs for 1224 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.132241366 -125.134657519 -125.134657519 Force two-norm initial, final = 0.663462 1.14762e-11 Force max component initial, final = 0.6476 7.01221e-12 Final line search alpha, max atom move = 1 7.01221e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7685 | 2.7685 | 2.7685 | 0.0 | 79.50 Neigh | 0.20803 | 0.20803 | 0.20803 | 0.0 | 5.97 Comm | 0.12676 | 0.12676 | 0.12676 | 0.0 | 3.64 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.016962 | 0.016962 | 0.016962 | 0.0 | 0.49 Other | | 0.3617 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787140 -125.18063 -125.18063 -101.89957 22.61481 -9.09907 -319.21446 -125.18063 0 1787200 -125.18411 -125.18411 1.5899264 -1.5879419 11.244948 -4.8872263 -125.18411 0 1787300 -125.1843 -125.1843 0.91999149 0.16863518 2.9658634 -0.37452409 -125.1843 0 1787400 -125.1843 -125.1843 -0.90561209 0.73585934 -2.3714428 -1.0812528 -125.1843 0 1787500 -125.1843 -125.1843 0.10984041 -0.058901975 0.17273336 0.21568984 -125.1843 0 1787600 -125.1843 -125.1843 -0.003677161 -0.0086890389 -0.0038555902 0.0015131461 -125.1843 0 1787700 -125.1843 -125.1843 -0.0015164058 0.00069471844 0.0033378206 -0.0085817566 -125.1843 0 1787800 -125.1843 -125.1843 -0.00031124226 0.00026769928 -0.0028460661 0.00164464 -125.1843 0 1787900 -125.1843 -125.1843 -0.00010753865 0.00043202545 0.00053864377 -0.0012932852 -125.1843 0 1788000 -125.1843 -125.1843 -7.6449225e-06 4.0046872e-05 6.0343385e-05 -0.00012332503 -125.1843 0 1788100 -125.1843 -125.1843 -5.5636591e-07 -5.1256626e-07 -3.4305418e-07 -8.1347729e-07 -125.1843 0 1788200 -125.1843 -125.1843 1.4681397e-09 1.7619974e-09 8.7621852e-10 1.7662032e-09 -125.1843 0 1788300 -125.1843 -125.1843 -2.8022819e-09 -1.1360722e-09 -3.0768337e-09 -4.1939397e-09 -125.1843 0 1788302 -125.1843 -125.1843 3.2806149e-11 -2.1957113e-10 1.0939012e-10 2.0859945e-10 -125.1843 0 Loop time of 3.48097 on 1 procs for 1162 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 = -125.180632009 -125.184303925 -125.184303925 Force two-norm initial, final = 0.809092 1.45375e-12 Force max component initial, final = 0.790047 5.4321e-13 Final line search alpha, max atom move = 1 5.4321e-13 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6997 | 2.6997 | 2.6997 | 0.0 | 77.56 Neigh | 0.36678 | 0.36678 | 0.36678 | 0.0 | 10.54 Comm | 0.14456 | 0.14456 | 0.14456 | 0.0 | 4.15 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.04 Other | | 0.2684 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 161 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 : 1788302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788302 -125.23915 -125.23915 -118.58878 24.336098 -8.8202169 -371.28224 -125.23915 0 1788400 -125.24423 -125.24423 0.0419356 -2.2164565 1.5082153 0.834048 -125.24423 0 1788500 -125.24427 -125.24427 0.042682013 -0.41051149 0.18255418 0.35600335 -125.24427 0 1788600 -125.24427 -125.24427 -0.11062848 -0.27123063 -0.15826057 0.097605763 -125.24427 0 1788700 -125.24427 -125.24427 0.019957811 -0.15289248 0.036901114 0.1758648 -125.24427 0 1788800 -125.24427 -125.24427 -0.0022892044 -0.0060800125 0.0039468657 -0.0047344664 -125.24427 0 1788900 -125.24427 -125.24427 -0.017881316 -0.028245705 -0.011757919 -0.013640324 -125.24427 0 1789000 -125.24427 -125.24427 -0.0049213986 0.017800261 -0.01211378 -0.020450677 -125.24427 0 1789100 -125.24427 -125.24427 1.5914554e-06 7.5370543e-06 -1.0612171e-06 -1.701471e-06 -125.24427 0 1789200 -125.24427 -125.24427 2.2980115e-08 2.9386617e-07 2.1479801e-07 -4.3972384e-07 -125.24427 0 1789262 -125.24427 -125.24427 -5.3280812e-09 -7.1730417e-09 1.9942623e-08 -2.8753825e-08 -125.24427 0 Loop time of 2.92037 on 1 procs for 960 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 = -125.239153237 -125.244273513 -125.244273513 Force two-norm initial, final = 0.940856 8.87205e-11 Force max component initial, final = 0.918574 7.11393e-11 Final line search alpha, max atom move = 1 7.11393e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.25 | 2.25 | 2.25 | 0.0 | 77.04 Neigh | 0.28385 | 0.28385 | 0.28385 | 0.0 | 9.72 Comm | 0.081335 | 0.081335 | 0.081335 | 0.0 | 2.79 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.04 Other | | 0.3039 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789262 -125.30777 -125.30777 -137.50261 19.951041 -9.5716495 -422.88723 -125.30777 0 1789300 -125.31402 -125.31402 -44.236126 -25.308407 -14.724713 -92.67526 -125.31402 0 1789400 -125.31453 -125.31453 0.28537899 0.35540967 0.42561902 0.075108291 -125.31453 0 1789500 -125.31454 -125.31454 -0.19865682 -0.26804781 -0.15983712 -0.16808554 -125.31454 0 1789600 -125.31454 -125.31454 -0.076569223 -0.25794824 0.60067111 -0.57243053 -125.31454 0 1789700 -125.31454 -125.31454 0.003297063 0.069862366 -0.054945104 -0.0050260724 -125.31454 0 1789800 -125.31454 -125.31454 -0.040775807 -0.041974185 0.0030090957 -0.083362332 -125.31454 0 1789900 -125.31454 -125.31454 0.03003287 0.036301027 0.015135165 0.03866242 -125.31454 0 1790000 -125.31454 -125.31454 -0.0011170863 -0.0019037763 -0.0029180598 0.0014705771 -125.31454 0 1790100 -125.31454 -125.31454 0.0010094921 0.00091690757 0.0010506926 0.001060876 -125.31454 0 1790200 -125.31454 -125.31454 -4.1811718e-05 5.249115e-06 -7.2042648e-05 -5.864162e-05 -125.31454 0 1790300 -125.31454 -125.31454 -1.1587877e-05 3.1077475e-05 -7.7860149e-05 1.2019044e-05 -125.31454 0 1790400 -125.31454 -125.31454 -8.6970042e-08 -3.5947024e-08 -4.0865017e-07 1.8368707e-07 -125.31454 0 1790475 -125.31454 -125.31454 -1.4646454e-09 -5.0792852e-09 9.3597493e-10 -2.5062584e-10 -125.31454 0 Loop time of 3.49335 on 1 procs for 1213 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.307772776 -125.314537118 -125.314537118 Force two-norm initial, final = 1.07034 1.30594e-11 Force max component initial, final = 1.0458 1.2554e-11 Final line search alpha, max atom move = 1 1.2554e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7804 | 2.7804 | 2.7804 | 0.0 | 79.59 Neigh | 0.26999 | 0.26999 | 0.26999 | 0.0 | 7.73 Comm | 0.09457 | 0.09457 | 0.09457 | 0.0 | 2.71 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.016952 | 0.016952 | 0.016952 | 0.0 | 0.49 Other | | 0.3311 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 Neighbor list builds = 116 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 : 1790475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790475 -125.38598 -125.38598 -152.26321 15.726575 -7.0540177 -465.46219 -125.38598 0 1790500 -125.3933 -125.3933 16.0445 49.494446 -3.2724875 1.9115408 -125.3933 0 1790600 -125.39433 -125.39433 -0.80594488 -0.62997412 -0.86847315 -0.91938738 -125.39433 0 1790700 -125.39433 -125.39433 -0.071620768 -0.22880007 -0.018356749 0.032294519 -125.39433 0 1790800 -125.39433 -125.39433 -0.44164054 -0.72700781 -0.21917474 -0.37873907 -125.39433 0 1790900 -125.39434 -125.39434 0.15054443 0.020957425 0.098914134 0.33176174 -125.39434 0 1791000 -125.39434 -125.39434 0.037239324 0.037555568 -0.057367914 0.13153032 -125.39434 0 1791100 -125.39434 -125.39434 0.054074066 -0.0068805377 0.02003807 0.14906467 -125.39434 0 1791200 -125.39434 -125.39434 -0.00050372511 0.0015621173 0.0045376687 -0.0076109614 -125.39434 0 1791300 -125.39434 -125.39434 0.030090018 0.04133123 0.018113733 0.03082509 -125.39434 0 1791400 -125.39434 -125.39434 0.0070742255 0.0047107431 0.0076191741 0.0088927593 -125.39434 0 1791500 -125.39434 -125.39434 0.0011184076 0.001672635 0.0013169016 0.00036568613 -125.39434 0 1791600 -125.39434 -125.39434 2.168009e-05 0.00095722785 -0.00050680405 -0.00038538354 -125.39434 0 1791700 -125.39434 -125.39434 6.1628989e-09 -2.9457979e-08 1.0278045e-07 -5.4833775e-08 -125.39434 0 1791800 -125.39434 -125.39434 -1.0535774e-08 3.4404062e-08 -1.018085e-07 3.5797114e-08 -125.39434 0 1791876 -125.39434 -125.39434 1.5787869e-09 7.1694907e-09 1.2600416e-09 -3.6931716e-09 -125.39434 0 Loop time of 4.93389 on 1 procs for 1401 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.38598384 -125.394335314 -125.394335314 Force two-norm initial, final = 1.1772 2.04079e-11 Force max component initial, final = 1.15052 1.77103e-11 Final line search alpha, max atom move = 1 1.77103e-11 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.065 | 4.065 | 4.065 | 0.0 | 82.39 Neigh | 0.29308 | 0.29308 | 0.29308 | 0.0 | 5.94 Comm | 0.11502 | 0.11502 | 0.11502 | 0.0 | 2.33 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.04 Other | | 0.4585 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 124 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 : 1791876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791876 -125.47184 -125.47184 -161.82346 8.2407901 -4.7029215 -489.00825 -125.47184 0 1791900 -125.4804 -125.4804 -19.62849 -13.894507 -6.9607531 -38.03021 -125.4804 0 1792000 -125.48125 -125.48125 -31.592904 -31.373746 -33.666005 -29.738961 -125.48125 0 1792100 -125.4813 -125.4813 0.9982087 -1.126303 2.3102139 1.8107152 -125.4813 0 1792200 -125.4813 -125.4813 -0.13597844 -0.16316361 -0.1820633 -0.062708424 -125.4813 0 1792300 -125.4813 -125.4813 0.2214326 0.33190169 0.27825314 0.054142966 -125.4813 0 1792400 -125.4813 -125.4813 0.096442109 -0.08509431 0.11500788 0.25941276 -125.4813 0 1792500 -125.4813 -125.4813 0.019799063 0.054156609 -0.010310554 0.015551135 -125.4813 0 1792600 -125.4813 -125.4813 0.006894689 0.007621046 -0.0088436226 0.021906644 -125.4813 0 1792700 -125.4813 -125.4813 0.020515873 0.042549798 0.011072431 0.0079253901 -125.4813 0 1792800 -125.4813 -125.4813 5.1996151e-05 7.7148031e-05 3.2677452e-05 4.6162971e-05 -125.4813 0 1792900 -125.4813 -125.4813 3.1819177e-07 -2.0877271e-06 6.6142553e-07 2.3808769e-06 -125.4813 0 1792979 -125.4813 -125.4813 -1.458078e-08 2.0598022e-08 -9.5576754e-09 -5.4782686e-08 -125.4813 0 Loop time of 3.94293 on 1 procs for 1103 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.471835969 -125.481301277 -125.481301277 Force two-norm initial, final = 1.23657 1.47887e-10 Force max component initial, final = 1.20808 1.35346e-10 Final line search alpha, max atom move = 1 1.35346e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9022 | 2.9022 | 2.9022 | 0.0 | 73.61 Neigh | 0.35863 | 0.35863 | 0.35863 | 0.0 | 9.10 Comm | 0.24584 | 0.24584 | 0.24584 | 0.0 | 6.23 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.04 Other | | 0.4345 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792979 -125.56119 -125.56119 -164.75693 -5.1675833 0.99096537 -490.09417 -125.56119 0 1793000 -125.56959 -125.56959 -25.562116 -16.180763 -150.5379 90.032317 -125.56959 0 1793100 -125.57083 -125.57083 -2.0429669 6.8924206 -8.4805516 -4.5407696 -125.57083 0 1793200 -125.57086 -125.57086 -0.36728388 0.30758494 -2.2066287 0.79719209 -125.57086 0 1793300 -125.57086 -125.57086 -0.028539749 0.26308326 0.096180984 -0.44488349 -125.57086 0 1793400 -125.57086 -125.57086 -0.0042088611 -0.0044172927 -0.0044626396 -0.003746651 -125.57086 0 1793500 -125.57086 -125.57086 8.2777746e-07 4.7966951e-06 -3.3017808e-05 3.0704445e-05 -125.57086 0 1793600 -125.57086 -125.57086 2.1201198e-06 2.8667246e-05 -6.9221158e-05 4.6914271e-05 -125.57086 0 1793626 -125.57086 -125.57086 -4.9103339e-06 -4.880109e-06 -2.8561475e-06 -6.9947451e-06 -125.57086 0 Loop time of 2.45451 on 1 procs for 647 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.561192401 -125.570861745 -125.570861745 Force two-norm initial, final = 1.23935 2.32841e-08 Force max component initial, final = 1.21009 1.7272e-08 Final line search alpha, max atom move = 1 1.7272e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7501 | 1.7501 | 1.7501 | 0.0 | 71.30 Neigh | 0.37944 | 0.37944 | 0.37944 | 0.0 | 15.46 Comm | 0.081805 | 0.081805 | 0.081805 | 0.0 | 3.33 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.04 Other | | 0.2421 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 145 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793626 -125.6469 -125.6469 -155.83268 -24.014229 10.848508 -454.33232 -125.6469 0 1793700 -125.65507 -125.65507 6.1468773 36.145866 -29.204823 11.499588 -125.65507 0 1793800 -125.65528 -125.65528 -2.3832201 -3.8515175 1.6779567 -4.9760996 -125.65528 0 1793900 -125.65529 -125.65529 -0.22730364 -0.44989188 -1.6897369 1.4577178 -125.65529 0 1794000 -125.65529 -125.65529 -0.039102383 -0.04349254 -0.058446009 -0.015368599 -125.65529 0 1794100 -125.65529 -125.65529 -0.038599136 -0.073168018 -0.038907703 -0.0037216862 -125.65529 0 1794118 -125.65529 -125.65529 -0.028860819 -0.030299413 -0.0050589163 -0.051224127 -125.65529 0 Loop time of 2.01018 on 1 procs for 492 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.646899588 -125.655286252 -125.655286252 Force two-norm initial, final = 1.1508 0.000154449 Force max component initial, final = 1.12119 0.000126421 Final line search alpha, max atom move = 1 0.000126421 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 69.18 Neigh | 0.37041 | 0.37041 | 0.37041 | 0.0 | 18.43 Comm | 0.095126 | 0.095126 | 0.095126 | 0.0 | 4.73 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.03 Other | | 0.1531 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794118 -125.71833 -125.71833 -129.41299 -46.448526 24.833415 -366.62386 -125.71833 0 1794200 -125.72363 -125.72363 3.5069748 19.833698 -29.101577 19.788803 -125.72363 0 1794300 -125.72375 -125.72375 -0.5288229 -0.29391851 -0.68239375 -0.61015643 -125.72375 0 1794400 -125.72376 -125.72376 -0.75528178 -0.91452042 -0.74772083 -0.6036041 -125.72376 0 1794500 -125.72376 -125.72376 0.019400942 0.060485174 0.0051605358 -0.0074428843 -125.72376 0 1794600 -125.72376 -125.72376 0.0026313875 -0.0029957674 0.0063131697 0.0045767602 -125.72376 0 1794700 -125.72376 -125.72376 0.00058776337 0.00081142693 0.00027251273 0.00067935046 -125.72376 0 1794800 -125.72376 -125.72376 2.9488584e-05 2.2604709e-05 4.9860679e-05 1.6000364e-05 -125.72376 0 1794900 -125.72376 -125.72376 -3.0996665e-08 -2.6806127e-08 -1.6552222e-08 -4.9631645e-08 -125.72376 0 1794999 -125.72376 -125.72376 1.6026646e-10 -1.0145298e-09 7.9068537e-10 7.0464382e-10 -125.72376 0 Loop time of 3.28693 on 1 procs for 881 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.718330126 -125.723758014 -125.723758014 Force two-norm initial, final = 0.936424 1.00661e-11 Force max component initial, final = 0.904306 2.50134e-12 Final line search alpha, max atom move = 1 2.50134e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4738 | 2.4738 | 2.4738 | 0.0 | 75.26 Neigh | 0.37075 | 0.37075 | 0.37075 | 0.0 | 11.28 Comm | 0.089628 | 0.089628 | 0.089628 | 0.0 | 2.73 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.04 Other | | 0.3512 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 155 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 : 1794999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794999 -125.7631 -125.7631 -78.787685 -63.224422 48.359632 -221.49827 -125.7631 0 1795000 -125.76319 -125.76319 34.772879 30.021533 71.241845 3.0552592 -125.76319 0 1795100 -125.76504 -125.76504 -1.4462493 2.9990529 -3.4685635 -3.8692372 -125.76504 0 1795200 -125.76506 -125.76506 -0.040726678 -0.024449889 -0.031042418 -0.066687728 -125.76506 0 1795300 -125.76506 -125.76506 0.0016974371 -0.0042009184 -0.015670705 0.024963935 -125.76506 0 1795400 -125.76506 -125.76506 0.0013440972 -0.011283864 0.035577839 -0.020261683 -125.76506 0 1795500 -125.76506 -125.76506 0.00011225921 4.4024291e-05 0.00016175177 0.00013100156 -125.76506 0 1795600 -125.76506 -125.76506 1.8450285e-05 5.3754287e-06 2.9063047e-05 2.0912379e-05 -125.76506 0 1795700 -125.76506 -125.76506 2.4014464e-09 2.2660585e-09 1.258315e-08 -7.6448697e-09 -125.76506 0 1795765 -125.76506 -125.76506 -8.6774565e-09 -8.0450691e-09 -2.9747189e-09 -1.5012582e-08 -125.76506 0 Loop time of 2.7504 on 1 procs for 766 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 = -125.763098841 -125.765061336 -125.765061336 Force two-norm initial, final = 0.593928 4.31163e-11 Force max component initial, final = 0.546136 3.70178e-11 Final line search alpha, max atom move = 1 3.70178e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0855 | 2.0855 | 2.0855 | 0.0 | 75.82 Neigh | 0.27773 | 0.27773 | 0.27773 | 0.0 | 10.10 Comm | 0.093769 | 0.093769 | 0.093769 | 0.0 | 3.41 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0089233 | 0.0089233 | 0.0089233 | 0.0 | 0.32 Other | | 0.2843 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 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 : 1795765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795765 -125.77317 -125.77317 -18.460232 -82.1436 69.809514 -43.046609 -125.77317 0 1795800 -125.77326 -125.77326 -0.9220786 -0.25130428 -0.88410058 -1.630831 -125.77326 0 1795900 -125.77327 -125.77327 0.55741289 0.92600706 0.34697555 0.39925605 -125.77327 0 1796000 -125.77327 -125.77327 -0.44437495 -1.0506275 0.010765693 -0.29326308 -125.77327 0 1796100 -125.77327 -125.77327 -0.08706927 -0.077117926 -0.087574769 -0.096515116 -125.77327 0 1796200 -125.77327 -125.77327 -0.00049485301 0.00097048573 0.00043638122 -0.002891426 -125.77327 0 1796300 -125.77327 -125.77327 -2.5335916e-05 -2.0940661e-05 1.5403168e-05 -7.0470255e-05 -125.77327 0 1796400 -125.77327 -125.77327 -4.927596e-08 -5.8597022e-09 -1.0465821e-07 -3.730997e-08 -125.77327 0 1796500 -125.77327 -125.77327 8.6579436e-09 1.1568137e-08 1.2047632e-08 2.358062e-09 -125.77327 0 1796600 -125.77327 -125.77327 3.5320483e-09 4.5686685e-09 4.1976174e-09 1.829859e-09 -125.77327 0 1796617 -125.77327 -125.77327 9.1009289e-10 -1.3719618e-09 2.8695688e-10 3.8152836e-09 -125.77327 0 Loop time of 2.87111 on 1 procs for 852 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.773173916 -125.77326888 -125.77326888 Force two-norm initial, final = 0.28719 1.24357e-11 Force max component initial, final = 0.202493 9.40509e-12 Final line search alpha, max atom move = 1 9.40509e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3825 | 2.3825 | 2.3825 | 0.0 | 82.98 Neigh | 0.069008 | 0.069008 | 0.069008 | 0.0 | 2.40 Comm | 0.089864 | 0.089864 | 0.089864 | 0.0 | 3.13 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.04 Other | | 0.3283 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 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 : 1796617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796617 -125.75036 -125.75036 42.072236 -89.822579 85.638326 130.40096 -125.75036 0 1796700 -125.75102 -125.75102 -1.5637427 -2.9078262 -3.2747135 1.4913114 -125.75102 0 1796800 -125.75103 -125.75103 -0.025954446 -1.1448077 2.0189657 -0.95202141 -125.75103 0 1796900 -125.75103 -125.75103 -0.0061301632 -0.01241545 0.00347192 -0.0094469598 -125.75103 0 1797000 -125.75103 -125.75103 0.00012393738 -0.001746509 -0.0026249117 0.0047432328 -125.75103 0 1797100 -125.75103 -125.75103 -1.0548439e-07 -8.8504659e-07 1.3464271e-05 -1.2895677e-05 -125.75103 0 1797200 -125.75103 -125.75103 -1.6562283e-09 -9.0978843e-10 -3.2371658e-09 -8.2173054e-10 -125.75103 0 1797300 -125.75103 -125.75103 -1.149036e-09 -1.5051622e-09 -1.1729919e-09 -7.689538e-10 -125.75103 0 1797312 -125.75103 -125.75103 5.6403785e-10 1.3590018e-09 1.1593966e-10 2.1717208e-10 -125.75103 0 Loop time of 2.39614 on 1 procs for 695 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.750359693 -125.751027246 -125.751027246 Force two-norm initial, final = 0.450127 3.58977e-12 Force max component initial, final = 0.321437 3.35094e-12 Final line search alpha, max atom move = 1 3.35094e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8847 | 1.8847 | 1.8847 | 0.0 | 78.66 Neigh | 0.16545 | 0.16545 | 0.16545 | 0.0 | 6.90 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 5.33 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.04 Other | | 0.2172 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 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 : 1797312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797312 -125.70535 -125.70535 90.467353 -84.639591 93.922795 262.11885 -125.70535 0 1797400 -125.70773 -125.70773 -1.747078 -5.8674305 0.80571199 -0.17951538 -125.70773 0 1797500 -125.70777 -125.70777 0.62966587 -0.084613107 0.37734687 1.5962638 -125.70777 0 1797600 -125.70777 -125.70777 -0.29523946 0.087429498 -0.52693641 -0.44621148 -125.70777 0 1797700 -125.70777 -125.70777 -0.6447372 -0.92020354 -0.19589972 -0.81810834 -125.70777 0 1797800 -125.70777 -125.70777 -0.004805282 -0.0077893163 -0.010082618 0.0034560881 -125.70777 0 1797900 -125.70777 -125.70777 0.00069025247 -0.018418868 -0.017576179 0.038065804 -125.70777 0 1798000 -125.70777 -125.70777 -0.0026790764 0.0021333519 -0.029944685 0.019774104 -125.70777 0 1798100 -125.70777 -125.70777 -4.0297698e-07 -2.7082639e-05 2.7320182e-05 -1.4464743e-06 -125.70777 0 1798200 -125.70777 -125.70777 -5.1538463e-09 3.3384553e-10 1.0533874e-08 -2.6329258e-08 -125.70777 0 1798300 -125.70777 -125.70777 -1.1609753e-10 -1.153652e-10 1.667362e-09 -1.9002894e-09 -125.70777 0 1798352 -125.70777 -125.70777 -2.8061416e-09 -1.1477253e-09 -1.6540103e-09 -5.6166891e-09 -125.70777 0 Loop time of 3.66523 on 1 procs for 1040 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 = -125.705352011 -125.707771166 -125.707771166 Force two-norm initial, final = 0.732798 1.49087e-11 Force max component initial, final = 0.64619 1.38457e-11 Final line search alpha, max atom move = 1 1.38457e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8973 | 2.8973 | 2.8973 | 0.0 | 79.05 Neigh | 0.20513 | 0.20513 | 0.20513 | 0.0 | 5.60 Comm | 0.14953 | 0.14953 | 0.14953 | 0.0 | 4.08 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.04 Other | | 0.4116 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 1798352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798352 -125.75218 -125.75218 -90.280918 -17.100989 -0.63747446 -253.10429 -125.75218 0 1798400 -125.75461 -125.75461 -7.8270781 -21.012214 -11.80756 9.3385392 -125.75461 0 1798500 -125.75472 -125.75472 -0.17270346 -0.31087169 -0.025648517 -0.18159018 -125.75472 0 1798600 -125.75472 -125.75472 -0.024445528 -0.021844041 -0.073834726 0.022342184 -125.75472 0 1798700 -125.75472 -125.75472 0.014998136 0.032821488 0.030205612 -0.018032691 -125.75472 0 1798800 -125.75472 -125.75472 0.0019111065 0.017185806 0.020478007 -0.031930493 -125.75472 0 1798900 -125.75472 -125.75472 -0.027700639 -0.01464832 -0.021055186 -0.047398411 -125.75472 0 1799000 -125.75472 -125.75472 0.0062990128 0.030900505 0.010731579 -0.022735046 -125.75472 0 1799100 -125.75472 -125.75472 0.0069444914 0.015276086 -0.0080492928 0.013606681 -125.75472 0 1799200 -125.75472 -125.75472 5.9111942e-05 9.801327e-05 1.1224589e-05 6.8097966e-05 -125.75472 0 1799300 -125.75472 -125.75472 4.5842186e-07 2.0564533e-08 9.9306553e-07 3.6163551e-07 -125.75472 0 1799400 -125.75472 -125.75472 6.2650563e-10 1.2407964e-09 6.7851802e-09 -6.1464597e-09 -125.75472 0 1799500 -125.75472 -125.75472 7.2027077e-09 -3.9422651e-09 1.4973128e-08 1.057726e-08 -125.75472 0 1799516 -125.75472 -125.75472 9.2554469e-10 8.3100499e-10 6.603813e-10 1.2852478e-09 -125.75472 0 Loop time of 4.06098 on 1 procs for 1164 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.752175914 -125.754721437 -125.754721437 Force two-norm initial, final = 0.641738 9.33106e-12 Force max component initial, final = 0.62411 3.16938e-12 Final line search alpha, max atom move = 1 3.16938e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3182 | 3.3182 | 3.3182 | 0.0 | 81.71 Neigh | 0.25868 | 0.25868 | 0.25868 | 0.0 | 6.37 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 3.31 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.04 Other | | 0.3477 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799516 -125.70308 -125.70308 105.26206 -87.622716 103.86461 299.54428 -125.70308 0 1799600 -125.70604 -125.70604 -1.3670176 -0.087940541 -0.54787251 -3.4652397 -125.70604 0 1799700 -125.70611 -125.70611 -4.3088755 -3.3606016 -5.4404397 -4.1255852 -125.70611 0 1799800 -125.70612 -125.70612 -0.44143578 -0.20484959 -0.70538825 -0.41406951 -125.70612 0 1799900 -125.70612 -125.70612 -0.27215894 -0.24961291 -0.23166146 -0.33520245 -125.70612 0 1800000 -125.70612 -125.70612 -0.002223672 0.00083734643 -0.0027696176 -0.0047387449 -125.70612 0 1800100 -125.70612 -125.70612 3.9566461e-07 2.5981842e-05 -3.923169e-06 -2.0871679e-05 -125.70612 0 1800200 -125.70612 -125.70612 5.5651543e-08 9.1733393e-08 6.4482574e-08 1.0738664e-08 -125.70612 0 1800246 -125.70612 -125.70612 1.0081811e-09 1.1885433e-09 -5.6812426e-09 7.5172425e-09 -125.70612 0 Loop time of 2.89941 on 1 procs for 730 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.703079068 -125.706115856 -125.706115856 Force two-norm initial, final = 0.828039 3.00753e-11 Force max component initial, final = 0.738433 1.85302e-11 Final line search alpha, max atom move = 1 1.85302e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1087 | 2.1087 | 2.1087 | 0.0 | 72.73 Neigh | 0.38363 | 0.38363 | 0.38363 | 0.0 | 13.23 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 3.85 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.2944 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 Neighbor list builds = 151 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800246 -125.65025 -125.65025 112.54988 -77.271787 93.81457 321.10686 -125.65025 0 1800300 -125.6536 -125.6536 1.4320698 2.7388899 1.7013071 -0.14398759 -125.6536 0 1800400 -125.65374 -125.65374 0.073637704 0.55574914 0.51183021 -0.84666624 -125.65374 0 1800500 -125.65374 -125.65374 -0.37943145 -0.40679042 -0.58525259 -0.14625135 -125.65374 0 1800600 -125.65374 -125.65374 0.29569664 0.72760151 0.30290886 -0.14342044 -125.65374 0 1800700 -125.65374 -125.65374 0.0082064432 -0.020266973 0.030630368 0.014255935 -125.65374 0 1800800 -125.65374 -125.65374 -0.0051467083 -0.0011222242 -0.013043949 -0.0012739514 -125.65374 0 1800900 -125.65374 -125.65374 -0.0014029951 0.0029523045 -0.00033804979 -0.00682324 -125.65374 0 1801000 -125.65374 -125.65374 4.6681683e-06 -1.6988751e-05 2.124975e-05 9.7435062e-06 -125.65374 0 1801100 -125.65374 -125.65374 -3.5690411e-09 3.2435469e-08 -4.4251322e-08 1.1087304e-09 -125.65374 0 1801200 -125.65374 -125.65374 3.9746317e-08 5.263708e-08 2.6506528e-08 4.0095341e-08 -125.65374 0 1801299 -125.65374 -125.65374 1.6172307e-09 1.4226271e-09 2.0451467e-09 1.3839184e-09 -125.65374 0 Loop time of 2.67312 on 1 procs for 1053 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 = -125.65025072 -125.653744583 -125.653744583 Force two-norm initial, final = 0.865892 7.97434e-12 Force max component initial, final = 0.791799 5.04403e-12 Final line search alpha, max atom move = 1 5.04403e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.024 | 2.024 | 2.024 | 0.0 | 75.72 Neigh | 0.22068 | 0.22068 | 0.22068 | 0.0 | 8.26 Comm | 0.14261 | 0.14261 | 0.14261 | 0.0 | 5.33 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.04 Other | | 0.2844 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 1801299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801299 -125.60113 -125.60113 109.30233 -63.913244 81.483087 310.33716 -125.60113 0 1801300 -125.6013 -125.6013 -67.788537 -101.30973 -58.221541 -43.834345 -125.6013 0 1801400 -125.60429 -125.60429 1.3211466 0.80440824 1.8143815 1.3446499 -125.60429 0 1801500 -125.6043 -125.6043 0.24677268 0.39051361 -0.1364425 0.48624693 -125.6043 0 1801600 -125.6043 -125.6043 0.27129935 0.45472201 0.23369326 0.12548278 -125.6043 0 1801700 -125.6043 -125.6043 -0.13823798 -0.028304892 -0.23457824 -0.15183081 -125.6043 0 1801800 -125.6043 -125.6043 0.0011060443 0.0067486264 -0.03181256 0.028382067 -125.6043 0 1801900 -125.6043 -125.6043 0.0022833567 -0.0038161482 0.0039510757 0.0067151426 -125.6043 0 1802000 -125.6043 -125.6043 0.0018075988 0.00094342963 0.0035791062 0.00090026067 -125.6043 0 1802100 -125.6043 -125.6043 -2.7092914e-05 -2.977982e-05 -2.5819167e-05 -2.5679755e-05 -125.6043 0 1802200 -125.6043 -125.6043 -3.3930273e-09 -1.3429979e-08 -6.3834036e-09 9.6343002e-09 -125.6043 0 1802292 -125.6043 -125.6043 -8.3000391e-10 -1.8051729e-09 5.6227383e-10 -1.2471126e-09 -125.6043 0 Loop time of 2.80925 on 1 procs for 993 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 = -125.601134157 -125.604297629 -125.604297629 Force two-norm initial, final = 0.825094 1.31444e-11 Force max component initial, final = 0.765464 4.45431e-12 Final line search alpha, max atom move = 1 4.45431e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2406 | 2.2406 | 2.2406 | 0.0 | 79.76 Neigh | 0.15962 | 0.15962 | 0.15962 | 0.0 | 5.68 Comm | 0.085335 | 0.085335 | 0.085335 | 0.0 | 3.04 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.04 Other | | 0.3223 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1802292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802292 -125.55932 -125.55932 92.603247 -52.545889 65.405254 264.95037 -125.55932 0 1802300 -125.56091 -125.56091 -11.054238 1.8226443 -15.004843 -19.980517 -125.56091 0 1802400 -125.56166 -125.56166 -0.097780908 -0.33684401 0.54228639 -0.49878511 -125.56166 0 1802500 -125.56167 -125.56167 -0.2741106 -0.73949339 -0.27183971 0.18900131 -125.56167 0 1802600 -125.56167 -125.56167 0.064347342 0.077107036 0.14653041 -0.030595423 -125.56167 0 1802700 -125.56167 -125.56167 0.002971974 0.0049806105 0.00037587671 0.0035594348 -125.56167 0 1802800 -125.56167 -125.56167 4.1335536e-05 0.0001821234 0.00013961584 -0.00019773263 -125.56167 0 1802838 -125.56167 -125.56167 0.00014449325 -0.00017627408 -0.00026131881 0.00087107262 -125.56167 0 Loop time of 1.63085 on 1 procs for 546 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 = -125.559323725 -125.561668191 -125.561668191 Force two-norm initial, final = 0.701378 2.35039e-06 Force max component initial, final = 0.653703 2.1491e-06 Final line search alpha, max atom move = 1 2.1491e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 76.04 Neigh | 0.12154 | 0.12154 | 0.12154 | 0.0 | 7.45 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 3.71 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.2081 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48660 ave 48660 max 48660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48660 Ave neighs/atom = 419.483 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 : 1802838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802838 -125.5266 -125.5266 74.954268 -36.703217 50.332079 211.23394 -125.5266 0 1802900 -125.52803 -125.52803 2.3084209 1.6086425 3.5974118 1.7192086 -125.52803 0 1803000 -125.52807 -125.52807 -0.032973729 -0.081413453 -0.067150959 0.049643225 -125.52807 0 1803100 -125.52807 -125.52807 -0.006415957 -0.017982894 0.0096043859 -0.010869362 -125.52807 0 1803200 -125.52807 -125.52807 0.00076039409 0.00070463952 0.0045746387 -0.0029980959 -125.52807 0 1803300 -125.52807 -125.52807 -9.9242942e-05 0.00011075601 -0.0003940847 -1.440014e-05 -125.52807 0 1803400 -125.52807 -125.52807 -4.7596573e-07 -1.246031e-06 -6.4380116e-07 4.6193493e-07 -125.52807 0 1803485 -125.52807 -125.52807 7.5796658e-08 4.1655815e-07 3.4053316e-07 -5.2970133e-07 -125.52807 0 Loop time of 1.96197 on 1 procs for 647 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 = -125.526597397 -125.528074694 -125.528074694 Force two-norm initial, final = 0.555686 1.88198e-09 Force max component initial, final = 0.521301 1.30722e-09 Final line search alpha, max atom move = 1 1.30722e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5226 | 1.5226 | 1.5226 | 0.0 | 77.61 Neigh | 0.15804 | 0.15804 | 0.15804 | 0.0 | 8.06 Comm | 0.064313 | 0.064313 | 0.064313 | 0.0 | 3.28 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.04 Other | | 0.2162 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 1803485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803485 -125.50389 -125.50389 51.118926 -26.871277 34.14117 146.08689 -125.50389 0 1803500 -125.50447 -125.50447 27.324394 28.846394 15.878886 37.247902 -125.50447 0 1803600 -125.5046 -125.5046 3.5857888 4.5303652 0.24840928 5.9785918 -125.5046 0 1803700 -125.50461 -125.50461 -0.44634705 -1.3896973 1.6819729 -1.6313167 -125.50461 0 1803800 -125.50461 -125.50461 -0.21158396 -0.52950575 -0.73792795 0.63268182 -125.50461 0 1803900 -125.50461 -125.50461 0.027786964 0.02095421 0.029312936 0.033093746 -125.50461 0 1804000 -125.50461 -125.50461 0.009750282 0.010070594 0.012386529 0.0067937225 -125.50461 0 1804100 -125.50461 -125.50461 0.0074152869 0.010870086 0.00082255123 0.010553223 -125.50461 0 1804200 -125.50461 -125.50461 -2.8771269e-05 -1.0672148e-05 -9.9650105e-05 2.4008445e-05 -125.50461 0 1804300 -125.50461 -125.50461 -1.1194616e-06 -1.4379138e-05 -9.4298241e-06 2.0450577e-05 -125.50461 0 1804400 -125.50461 -125.50461 -2.1613515e-08 1.916073e-09 -9.7098314e-09 -5.7046786e-08 -125.50461 0 1804468 -125.50461 -125.50461 3.4336245e-10 3.7046772e-09 -1.9744484e-09 -7.0014139e-10 -125.50461 0 Loop time of 3.11499 on 1 procs for 983 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.503889143 -125.50460978 -125.50460978 Force two-norm initial, final = 0.38466 1.91544e-11 Force max component initial, final = 0.360601 9.14622e-12 Final line search alpha, max atom move = 1 9.14622e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4652 | 2.4652 | 2.4652 | 0.0 | 79.14 Neigh | 0.24286 | 0.24286 | 0.24286 | 0.0 | 7.80 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 4.11 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.03 Other | | 0.2776 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 Neighbor list builds = 132 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804468 -125.49157 -125.49157 27.212128 -15.258279 17.485989 79.408674 -125.49157 0 1804500 -125.49177 -125.49177 -1.3202201 -1.4953511 -1.9396578 -0.52565126 -125.49177 0 1804600 -125.49178 -125.49178 -0.37805252 -0.61895923 -0.21195954 -0.30323879 -125.49178 0 1804700 -125.49178 -125.49178 0.073633503 -0.11596264 0.23389139 0.10297175 -125.49178 0 1804800 -125.49178 -125.49178 0.04212716 0.077119541 -0.003477328 0.052739268 -125.49178 0 1804900 -125.49178 -125.49178 0.0031569113 0.0014817221 0.0068354859 0.0011535259 -125.49178 0 1805000 -125.49178 -125.49178 5.7134447e-06 -7.0439067e-06 7.08821e-06 1.7096031e-05 -125.49178 0 1805100 -125.49178 -125.49178 6.6700551e-08 6.9454904e-08 5.0484624e-07 -3.7419949e-07 -125.49178 0 1805200 -125.49178 -125.49178 5.839935e-08 1.6439328e-07 8.8414617e-08 -7.7609846e-08 -125.49178 0 1805266 -125.49178 -125.49178 -4.2276885e-10 -1.1939073e-10 8.1210254e-10 -1.9610184e-09 -125.49178 0 Loop time of 2.22152 on 1 procs for 798 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.491566345 -125.491783131 -125.491783131 Force two-norm initial, final = 0.208844 6.47142e-12 Force max component initial, final = 0.196041 4.84124e-12 Final line search alpha, max atom move = 1 4.84124e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.915 | 1.915 | 1.915 | 0.0 | 86.20 Neigh | 0.040679 | 0.040679 | 0.040679 | 0.0 | 1.83 Comm | 0.069768 | 0.069768 | 0.069768 | 0.0 | 3.14 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.04 Other | | 0.195 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 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 : 1805266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805266 -125.48972 -125.48972 4.5558285 -2.3665167 2.9470246 13.086978 -125.48972 0 1805300 -125.48972 -125.48972 -0.12986865 -0.022868122 -0.23449612 -0.1322417 -125.48972 0 1805400 -125.48972 -125.48972 -0.050866305 0.064212525 -0.22079003 0.0039785886 -125.48972 0 1805500 -125.48972 -125.48972 -0.027370807 -0.0012122979 -0.063616284 -0.017283839 -125.48972 0 1805600 -125.48972 -125.48972 0.034515846 0.065691718 0.023225155 0.014630665 -125.48972 0 1805700 -125.48972 -125.48972 0.00049834284 0.0018215514 -0.0011561907 0.00082966788 -125.48972 0 1805800 -125.48972 -125.48972 -9.0114148e-09 4.7242359e-08 -1.9640381e-07 1.2212721e-07 -125.48972 0 1805900 -125.48972 -125.48972 2.3709719e-09 3.421361e-09 2.341766e-09 1.3497887e-09 -125.48972 0 1805992 -125.48972 -125.48972 -1.374088e-09 -8.2627467e-10 -4.0076943e-09 7.1170506e-10 -125.48972 0 Loop time of 1.94141 on 1 procs for 726 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.489716697 -125.489722801 -125.489722801 Force two-norm initial, final = 0.0344124 1.13813e-11 Force max component initial, final = 0.0323111 9.89492e-12 Final line search alpha, max atom move = 1 9.89492e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 88.83 Neigh | 0.011284 | 0.011284 | 0.011284 | 0.0 | 0.58 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 2.62 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.04 Other | | 0.1538 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48692 ave 48692 max 48692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48692 Ave neighs/atom = 419.759 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 : 1805992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805992 -125.49836 -125.49836 -18.853928 8.9764584 -11.881685 -53.656559 -125.49836 0 1806000 -125.49842 -125.49842 1.6785015 1.6234725 1.6098365 1.8021954 -125.49842 0 1806100 -125.49845 -125.49845 -0.0080151273 0.70630597 0.16384691 -0.89419826 -125.49845 0 1806200 -125.49845 -125.49845 -0.047423105 0.062498627 -0.11843036 -0.086337587 -125.49845 0 1806300 -125.49845 -125.49845 -0.016291222 -0.052786522 -0.0048471327 0.0087599874 -125.49845 0 1806400 -125.49845 -125.49845 0.006580254 0.0084527364 0.0067306196 0.0045574061 -125.49845 0 1806500 -125.49845 -125.49845 -1.9924906e-06 -1.2919844e-05 -8.9939165e-06 1.5936289e-05 -125.49845 0 1806600 -125.49845 -125.49845 -1.1802287e-07 -8.6494856e-08 -1.8260619e-07 -8.4967561e-08 -125.49845 0 1806647 -125.49845 -125.49845 2.4018891e-09 6.6092935e-09 1.3117811e-09 -7.154071e-10 -125.49845 0 Loop time of 1.87626 on 1 procs for 655 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.498355975 -125.498452835 -125.498452835 Force two-norm initial, final = 0.140367 1.78634e-11 Force max component initial, final = 0.132477 1.63172e-11 Final line search alpha, max atom move = 1 1.63172e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5313 | 1.5313 | 1.5313 | 0.0 | 81.62 Neigh | 0.072268 | 0.072268 | 0.072268 | 0.0 | 3.85 Comm | 0.055153 | 0.055153 | 0.055153 | 0.0 | 2.94 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.04 Other | | 0.2166 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 1806647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806647 -125.51747 -125.51747 -37.304485 23.025754 -22.883346 -112.05586 -125.51747 0 1806700 -125.51792 -125.51792 1.1252312 4.0445289 0.21551538 -0.88435087 -125.51792 0 1806800 -125.51794 -125.51794 -0.86886203 -0.2420643 0.22297141 -2.5874932 -125.51794 0 1806900 -125.51794 -125.51794 -0.054417049 0.11297728 -0.11553072 -0.1606977 -125.51794 0 1807000 -125.51794 -125.51794 -0.064882385 -0.055413995 -0.11194231 -0.027290844 -125.51794 0 1807100 -125.51794 -125.51794 8.9458265e-05 -0.00056144885 -0.0010229898 0.0018528134 -125.51794 0 1807200 -125.51794 -125.51794 -8.0100168e-09 1.4665273e-08 -1.2728227e-07 8.8586944e-08 -125.51794 0 1807298 -125.51794 -125.51794 5.2886191e-10 6.4801788e-10 3.5763373e-10 5.8093413e-10 -125.51794 0 Loop time of 2.00016 on 1 procs for 651 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.517473994 -125.517935741 -125.517935741 Force two-norm initial, final = 0.294651 5.24995e-12 Force max component initial, final = 0.276649 1.61883e-12 Final line search alpha, max atom move = 1 1.61883e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5439 | 1.5439 | 1.5439 | 0.0 | 77.19 Neigh | 0.1953 | 0.1953 | 0.1953 | 0.0 | 9.76 Comm | 0.078352 | 0.078352 | 0.078352 | 0.0 | 3.92 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.82 Other | | 0.166 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 96 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 : 1807298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807298 -125.54676 -125.54676 -60.474478 31.563813 -40.042975 -172.94427 -125.54676 0 1807300 -125.54682 -125.54682 -18.679543 -27.314232 -24.389454 -4.3349418 -125.54682 0 1807400 -125.54783 -125.54783 6.5592576 11.293238 0.63215258 7.7523822 -125.54783 0 1807500 -125.54785 -125.54785 -0.25720051 -0.093485569 -0.0070787111 -0.67103726 -125.54785 0 1807600 -125.54785 -125.54785 -0.02025009 -0.11980904 -0.11452339 0.17358217 -125.54785 0 1807700 -125.54785 -125.54785 0.040050541 0.045807387 0.029616719 0.044727519 -125.54785 0 1807800 -125.54785 -125.54785 1.5665277e-05 8.9155643e-05 -0.00013194184 8.9782024e-05 -125.54785 0 1807900 -125.54785 -125.54785 2.1487105e-06 -4.4136894e-07 3.4514162e-06 3.4360842e-06 -125.54785 0 1807907 -125.54785 -125.54785 -5.6740688e-07 2.7500914e-07 -1.0011136e-06 -9.7611622e-07 -125.54785 0 Loop time of 1.84683 on 1 procs for 609 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 = -125.546755158 -125.54784586 -125.54784586 Force two-norm initial, final = 0.454979 9.20287e-09 Force max component initial, final = 0.426924 2.47092e-09 Final line search alpha, max atom move = 1 2.47092e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 73.91 Neigh | 0.21381 | 0.21381 | 0.21381 | 0.0 | 11.58 Comm | 0.05167 | 0.05167 | 0.05167 | 0.0 | 2.80 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.04 Other | | 0.2154 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 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 : 1807907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807907 -125.58539 -125.58539 -77.920697 42.636718 -53.082882 -223.31593 -125.58539 0 1808000 -125.58722 -125.58722 2.4527068 -0.60199033 2.7484078 5.2117029 -125.58722 0 1808100 -125.58726 -125.58726 0.1314974 0.035901223 -0.030724637 0.38931561 -125.58726 0 1808200 -125.58726 -125.58726 -0.074147854 -0.016926817 -0.060558346 -0.1449584 -125.58726 0 1808300 -125.58726 -125.58726 -0.00053198731 0.0023625795 -0.0059034052 0.0019448638 -125.58726 0 1808400 -125.58726 -125.58726 -3.4327505e-05 -0.0001143492 -9.700661e-05 0.0001083733 -125.58726 0 1808500 -125.58726 -125.58726 -0.00010525956 -6.3458847e-05 -0.00011368412 -0.00013863571 -125.58726 0 1808532 -125.58726 -125.58726 -1.5711999e-06 -4.0401619e-06 -7.8717108e-06 7.1982729e-06 -125.58726 0 Loop time of 1.85313 on 1 procs for 625 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 = -125.585393027 -125.587259678 -125.587259678 Force two-norm initial, final = 0.589181 2.92193e-08 Force max component initial, final = 0.551169 1.94244e-08 Final line search alpha, max atom move = 1 1.94244e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3805 | 1.3805 | 1.3805 | 0.0 | 74.49 Neigh | 0.17059 | 0.17059 | 0.17059 | 0.0 | 9.21 Comm | 0.095799 | 0.095799 | 0.095799 | 0.0 | 5.17 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.2055 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 Neighbor list builds = 103 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 : 1808532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808532 -125.6319 -125.6319 -93.594921 51.381849 -67.296793 -264.86982 -125.6319 0 1808600 -125.63449 -125.63449 9.2570074 23.894864 -3.638926 7.5150847 -125.63449 0 1808700 -125.63456 -125.63456 -0.2000163 0.92286837 -1.0272026 -0.49571468 -125.63456 0 1808800 -125.63456 -125.63456 0.12355821 -0.067967658 0.18733506 0.25130723 -125.63456 0 1808900 -125.63456 -125.63456 0.036587197 0.03982917 0.033569114 0.036363306 -125.63456 0 1809000 -125.63456 -125.63456 0.02567156 0.032636541 0.053581528 -0.0092033888 -125.63456 0 1809100 -125.63456 -125.63456 0.078663949 0.21089346 -0.024943552 0.050041939 -125.63456 0 1809200 -125.63456 -125.63456 0.04252304 0.010883926 0.026491389 0.090193807 -125.63456 0 1809300 -125.63456 -125.63456 -0.032342797 -0.062166718 -0.036819264 0.0019575903 -125.63456 0 1809400 -125.63456 -125.63456 -4.8958333e-05 0.00050676778 -0.00023483798 -0.0004188048 -125.63456 0 1809500 -125.63456 -125.63456 -6.8791845e-05 -4.7665276e-05 -2.1953222e-05 -0.00013675704 -125.63456 0 1809600 -125.63456 -125.63456 4.7611764e-09 -5.9631103e-08 7.4386639e-08 -4.7200683e-10 -125.63456 0 1809605 -125.63456 -125.63456 4.3305858e-07 2.9144871e-07 5.684772e-07 4.3924983e-07 -125.63456 0 Loop time of 3.09095 on 1 procs for 1073 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 = -125.631898533 -125.634558979 -125.634558979 Force two-norm initial, final = 0.701505 1.9506e-09 Force max component initial, final = 0.653577 1.40243e-09 Final line search alpha, max atom move = 1 1.40243e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4379 | 2.4379 | 2.4379 | 0.0 | 78.87 Neigh | 0.22012 | 0.22012 | 0.22012 | 0.0 | 7.12 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 3.67 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.04 Other | | 0.318 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 1809605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809605 -125.68347 -125.68347 -101.34526 63.760107 -78.855322 -288.94056 -125.68347 0 1809700 -125.68661 -125.68661 -3.4434707 -2.1743209 -7.3855891 -0.77050213 -125.68661 0 1809800 -125.68666 -125.68666 0.13972495 0.20384377 0.19877825 0.016552819 -125.68666 0 1809900 -125.68666 -125.68666 -0.24456482 -0.98538306 0.45971632 -0.20802773 -125.68666 0 1810000 -125.68666 -125.68666 -0.032644028 -0.089805278 -0.038242349 0.030115544 -125.68666 0 1810100 -125.68666 -125.68666 -0.011383341 -0.015883785 -0.021432135 0.0031658962 -125.68666 0 1810200 -125.68666 -125.68666 0.0014095919 0.00093755045 0.0028562775 0.0004349478 -125.68666 0 1810300 -125.68666 -125.68666 -4.6154956e-08 0.001447374 -0.00037663649 -0.001070876 -125.68666 0 1810400 -125.68666 -125.68666 2.8869942e-09 2.6203244e-09 6.2656042e-11 5.9780021e-09 -125.68666 0 1810500 -125.68666 -125.68666 -9.004274e-10 -1.4921798e-09 -1.9602561e-09 7.511537e-10 -125.68666 0 1810506 -125.68666 -125.68666 -6.2785433e-12 -5.7742317e-09 -1.3141983e-08 1.8897379e-08 -125.68666 0 Loop time of 2.67265 on 1 procs for 901 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.68346711 -125.68665789 -125.68665789 Force two-norm initial, final = 0.772004 5.88209e-11 Force max component initial, final = 0.712775 4.66196e-11 Final line search alpha, max atom move = 1 4.66196e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0365 | 2.0365 | 2.0365 | 0.0 | 76.20 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 7.41 Comm | 0.067308 | 0.067308 | 0.067308 | 0.0 | 2.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.04 Other | | 0.3697 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810506 -125.7349 -125.7349 -97.221571 75.515683 -89.072445 -278.10795 -125.7349 0 1810600 -125.73794 -125.73794 1.0535133 1.7580381 2.1255577 -0.72305608 -125.73794 0 1810700 -125.73798 -125.73798 0.093554638 -0.090436062 0.18601326 0.18508672 -125.73798 0 1810800 -125.73798 -125.73798 0.11049975 0.224314 0.018013907 0.089171341 -125.73798 0 1810900 -125.73798 -125.73798 -0.071091362 -0.086617272 -0.051738755 -0.074918059 -125.73798 0 1811000 -125.73798 -125.73798 -0.1624953 -0.15832858 -0.21723297 -0.11192434 -125.73798 0 1811100 -125.73798 -125.73798 -0.045117703 -0.026041874 -0.03971362 -0.069597616 -125.73798 0 1811200 -125.73798 -125.73798 -0.025543759 -0.032353703 -0.045305058 0.0010274854 -125.73798 0 1811300 -125.73798 -125.73798 -0.0082891125 -0.0042383934 -0.023057416 0.0024284716 -125.73798 0 1811400 -125.73798 -125.73798 -0.0004159367 -0.0007028079 -0.00047192724 -7.3074954e-05 -125.73798 0 1811500 -125.73798 -125.73798 -6.7315045e-06 -1.4034387e-05 2.0078894e-05 -2.6239021e-05 -125.73798 0 1811600 -125.73798 -125.73798 -3.0715773e-05 -3.7353713e-05 -2.6826633e-05 -2.7966973e-05 -125.73798 0 1811671 -125.73798 -125.73798 -3.4852401e-09 -4.5158911e-09 -7.1122864e-09 1.172457e-09 -125.73798 0 Loop time of 3.32183 on 1 procs for 1165 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.734903681 -125.737982381 -125.737982381 Force two-norm initial, final = 0.760179 2.29925e-11 Force max component initial, final = 0.68585 1.75368e-11 Final line search alpha, max atom move = 1 1.75368e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6731 | 2.6731 | 2.6731 | 0.0 | 80.47 Neigh | 0.22375 | 0.22375 | 0.22375 | 0.0 | 6.74 Comm | 0.089912 | 0.089912 | 0.089912 | 0.0 | 2.71 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.04 Other | | 0.3336 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48845 ave 48845 max 48845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48845 Ave neighs/atom = 421.078 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 : 1811671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811671 -125.77799 -125.77799 -77.801116 85.941376 -94.590983 -224.75374 -125.77799 0 1811700 -125.77983 -125.77983 12.508978 9.2518897 -1.5316366 29.806682 -125.77983 0 1811800 -125.78006 -125.78006 0.50347049 -1.7191598 1.000426 2.2291453 -125.78006 0 1811900 -125.78008 -125.78008 0.43737726 0.91288912 -0.17828009 0.57752275 -125.78008 0 1812000 -125.78008 -125.78008 0.41936581 0.083652232 0.19945903 0.97498617 -125.78008 0 1812100 -125.78008 -125.78008 0.00046200906 -0.00029015983 0.0010873926 0.00058879445 -125.78008 0 1812200 -125.78008 -125.78008 -0.0012175106 -0.0013990106 -0.0012643447 -0.00098917654 -125.78008 0 1812300 -125.78008 -125.78008 -0.00012497941 -7.762487e-05 -0.00014797965 -0.00014933371 -125.78008 0 1812400 -125.78008 -125.78008 4.432737e-07 7.6368369e-07 1.219437e-06 -6.5329957e-07 -125.78008 0 1812427 -125.78008 -125.78008 1.3291082e-07 -2.4544139e-07 6.0235874e-07 4.181512e-08 -125.78008 0 Loop time of 2.36015 on 1 procs for 756 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.777986435 -125.780079508 -125.780079508 Force two-norm initial, final = 0.650518 1.96229e-09 Force max component initial, final = 0.554116 1.48497e-09 Final line search alpha, max atom move = 1 1.48497e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8222 | 1.8222 | 1.8222 | 0.0 | 77.21 Neigh | 0.2275 | 0.2275 | 0.2275 | 0.0 | 9.64 Comm | 0.05816 | 0.05816 | 0.05816 | 0.0 | 2.46 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.04 Other | | 0.2513 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48883 ave 48883 max 48883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48883 Ave neighs/atom = 421.405 Neighbor list builds = 146 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812427 -125.80143 -125.80143 -39.714715 93.780348 -94.032472 -118.89202 -125.80143 0 1812500 -125.80204 -125.80204 -4.1929287 -10.373055 -2.7903999 0.5846685 -125.80204 0 1812600 -125.80205 -125.80205 0.072412831 0.0014066981 0.058860788 0.15697101 -125.80205 0 1812700 -125.80205 -125.80205 0.00875093 -0.004965462 0.086833464 -0.055615212 -125.80205 0 1812800 -125.80205 -125.80205 0.02691047 0.087763981 -0.00013930218 -0.0068932691 -125.80205 0 1812900 -125.80205 -125.80205 0.00011704684 0.00030308707 0.00012579386 -7.7740412e-05 -125.80205 0 1813000 -125.80205 -125.80205 3.7020825e-06 -2.328433e-06 6.2096316e-06 7.2250489e-06 -125.80205 0 1813100 -125.80205 -125.80205 1.2579215e-08 2.3127183e-08 1.6081528e-08 -1.4710675e-09 -125.80205 0 1813153 -125.80205 -125.80205 -5.2497093e-09 1.2401904e-08 -1.0271615e-08 -1.7879417e-08 -125.80205 0 Loop time of 2.02389 on 1 procs for 726 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 = -125.801429421 -125.802054363 -125.802054363 Force two-norm initial, final = 0.44493 6.70748e-11 Force max component initial, final = 0.293056 4.40727e-11 Final line search alpha, max atom move = 1 4.40727e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 84.78 Neigh | 0.086011 | 0.086011 | 0.086011 | 0.0 | 4.25 Comm | 0.037912 | 0.037912 | 0.037912 | 0.0 | 1.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.04 Other | | 0.1831 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48901 ave 48901 max 48901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48901 Ave neighs/atom = 421.56 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 : 1813153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813153 -125.79389 -125.79389 17.520198 95.450815 -84.667268 41.777047 -125.79389 0 1813200 -125.79398 -125.79398 -3.0897511 -3.9574194 -4.8181019 -0.49373192 -125.79398 0 1813300 -125.79399 -125.79399 -0.024434851 -0.11845773 -0.025755633 0.070908815 -125.79399 0 1813400 -125.79399 -125.79399 0.0040473943 0.0034340606 0.003141375 0.0055667472 -125.79399 0 1813500 -125.79399 -125.79399 4.2307253e-06 -0.000262249 -0.00010074184 0.00037568301 -125.79399 0 1813600 -125.79399 -125.79399 1.5104506e-07 -5.1759229e-09 8.3764545e-08 3.7454655e-07 -125.79399 0 1813661 -125.79399 -125.79399 1.8054271e-09 -1.1905151e-08 1.1075396e-08 6.2460373e-09 -125.79399 0 Loop time of 1.39654 on 1 procs for 508 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 = -125.793887556 -125.793987576 -125.793987576 Force two-norm initial, final = 0.331758 4.37348e-11 Force max component initial, final = 0.235251 2.93384e-11 Final line search alpha, max atom move = 1 2.93384e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 77.15 Neigh | 0.076715 | 0.076715 | 0.076715 | 0.0 | 5.49 Comm | 0.042334 | 0.042334 | 0.042334 | 0.0 | 3.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.04 Other | | 0.1994 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 1813661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813661 -125.75015 -125.75015 88.080025 88.498466 -66.452627 242.19424 -125.75015 0 1813700 -125.75208 -125.75208 -21.897304 -19.475455 -29.912234 -16.304224 -125.75208 0 1813800 -125.75224 -125.75224 0.11803268 -0.29515156 0.10529882 0.54395077 -125.75224 0 1813900 -125.75225 -125.75225 -0.056996378 -0.24396121 0.027166958 0.045805115 -125.75225 0 1814000 -125.75225 -125.75225 -0.1293808 -0.33448312 0.31522319 -0.36888247 -125.75225 0 1814100 -125.75225 -125.75225 -0.00018257764 -8.8287531e-05 -9.06175e-05 -0.00036882788 -125.75225 0 1814200 -125.75225 -125.75225 0.00015975969 0.00012155864 0.00013987088 0.00021784956 -125.75225 0 1814300 -125.75225 -125.75225 -1.0917193e-07 -1.5035822e-07 -1.919746e-07 1.4817015e-08 -125.75225 0 1814400 -125.75225 -125.75225 -1.108477e-08 -3.3098655e-08 4.0981867e-08 -4.1137521e-08 -125.75225 0 1814500 -125.75225 -125.75225 1.4726922e-10 4.4892449e-10 -1.6119255e-10 1.5407573e-10 -125.75225 0 1814535 -125.75225 -125.75225 -1.0215313e-09 -7.2712289e-10 -1.7100678e-09 -6.2740328e-10 -125.75225 0 Loop time of 2.5713 on 1 procs for 874 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.750150874 -125.752245209 -125.752245209 Force two-norm initial, final = 0.670841 5.00896e-12 Force max component initial, final = 0.596946 4.21631e-12 Final line search alpha, max atom move = 1 4.21631e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0317 | 2.0317 | 2.0317 | 0.0 | 79.01 Neigh | 0.168 | 0.168 | 0.168 | 0.0 | 6.53 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 4.23 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.2617 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1814535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814535 -125.67588 -125.67588 153.11684 71.95906 -44.014472 431.40592 -125.67588 0 1814600 -125.68191 -125.68191 -11.656884 -13.29282 10.141679 -31.819512 -125.68191 0 1814700 -125.68211 -125.68211 -0.76357528 0.23930195 0.88899618 -3.419024 -125.68211 0 1814800 -125.68211 -125.68211 -0.14653612 -0.07879063 -0.16498229 -0.19583544 -125.68211 0 1814900 -125.68211 -125.68211 -0.063597355 -0.072221982 -0.058686559 -0.059883524 -125.68211 0 1815000 -125.68211 -125.68211 0.048639787 0.11039645 -0.026325176 0.061848091 -125.68211 0 1815100 -125.68211 -125.68211 -0.017763437 -0.012052241 -0.030860552 -0.010377518 -125.68211 0 1815200 -125.68211 -125.68211 -0.0012780847 -0.0068363001 -0.0012946005 0.0042966465 -125.68211 0 1815300 -125.68211 -125.68211 0.00022430555 -0.0014879918 0.0014216681 0.00073924035 -125.68211 0 1815400 -125.68211 -125.68211 2.5059425e-07 2.5151102e-07 2.4606282e-07 2.542089e-07 -125.68211 0 1815500 -125.68211 -125.68211 -1.274217e-09 -7.3517017e-09 -9.8114735e-09 1.3340524e-08 -125.68211 0 1815525 -125.68211 -125.68211 5.1217475e-09 2.5221223e-09 4.7215627e-09 8.1215575e-09 -125.68211 0 Loop time of 3.05628 on 1 procs for 990 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.675881232 -125.682113442 -125.682113442 Force two-norm initial, final = 1.11117 2.80568e-11 Force max component initial, final = 1.06354 2.00202e-11 Final line search alpha, max atom move = 1 2.00202e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3042 | 2.3042 | 2.3042 | 0.0 | 75.39 Neigh | 0.31997 | 0.31997 | 0.31997 | 0.0 | 10.47 Comm | 0.1592 | 0.1592 | 0.1592 | 0.0 | 5.21 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.04 Other | | 0.2716 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48853 ave 48853 max 48853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48853 Ave neighs/atom = 421.147 Neighbor list builds = 167 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815525 -125.58454 -125.58454 197.62802 47.392782 -23.892818 569.38411 -125.58454 0 1815600 -125.59446 -125.59446 0.61927202 26.310937 1.0236192 -25.47674 -125.59446 0 1815700 -125.5947 -125.5947 3.6418111 3.5604164 3.7946633 3.5703536 -125.5947 0 1815800 -125.59471 -125.59471 0.83321477 1.0543624 3.3288617 -1.8835798 -125.59471 0 1815900 -125.59471 -125.59471 -0.96612457 0.036934611 -1.1675307 -1.7677776 -125.59471 0 1816000 -125.59471 -125.59471 -0.00087005405 -0.0014391733 -0.0010664335 -0.00010455535 -125.59471 0 1816100 -125.59471 -125.59471 -1.2217808e-05 1.5179345e-05 -3.0390933e-06 -4.8793677e-05 -125.59471 0 1816200 -125.59471 -125.59471 -4.3593244e-05 -8.2660208e-06 -5.8889667e-05 -6.3624044e-05 -125.59471 0 1816300 -125.59471 -125.59471 -1.5788881e-08 -9.5566846e-09 -8.10314e-09 -2.9706819e-08 -125.59471 0 1816337 -125.59471 -125.59471 -1.7339774e-09 -1.2055242e-09 -1.6933974e-09 -2.3030106e-09 -125.59471 0 Loop time of 2.02859 on 1 procs for 812 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 = -125.584538308 -125.594706621 -125.594706621 Force two-norm initial, final = 1.44582 9.90022e-12 Force max component initial, final = 1.40423 5.67919e-12 Final line search alpha, max atom move = 1 5.67919e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 70.22 Neigh | 0.29479 | 0.29479 | 0.29479 | 0.0 | 14.53 Comm | 0.07553 | 0.07553 | 0.07553 | 0.0 | 3.72 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.05 Other | | 0.2327 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816337 -125.48908 -125.48908 210.67436 16.96447 -11.595167 626.65377 -125.48908 0 1816400 -125.50085 -125.50085 -4.5495326 -8.3245632 -12.665648 7.3416131 -125.50085 0 1816500 -125.50113 -125.50113 -0.37962513 -1.9408954 -2.4977537 3.2997738 -125.50113 0 1816600 -125.50114 -125.50114 0.38287241 0.08577098 0.26957789 0.79326836 -125.50114 0 1816700 -125.50115 -125.50115 -0.050285151 -0.02210553 -0.068581111 -0.060168811 -125.50115 0 1816800 -125.50115 -125.50115 -0.034447711 -0.039188688 0.0010836145 -0.06523806 -125.50115 0 1816900 -125.50115 -125.50115 0.10775025 0.16522709 0.10103526 0.056988394 -125.50115 0 1817000 -125.50115 -125.50115 0.1120091 0.23292879 0.071266986 0.031831535 -125.50115 0 1817100 -125.50115 -125.50115 0.021011016 0.011247573 0.034194649 0.017590827 -125.50115 0 1817200 -125.50115 -125.50115 -2.0418748e-05 -6.2656269e-05 -0.00041712386 0.00041852389 -125.50115 0 1817300 -125.50115 -125.50115 0.00012335167 0.00015974495 0.00025361863 -4.3308558e-05 -125.50115 0 1817400 -125.50115 -125.50115 1.3728898e-05 1.3803196e-05 1.3666281e-05 1.3717216e-05 -125.50115 0 1817500 -125.50115 -125.50115 -4.9200258e-09 -4.4311839e-09 -7.2372709e-09 -3.0916225e-09 -125.50115 0 1817502 -125.50115 -125.50115 -3.0356456e-09 5.3179593e-09 1.8063074e-08 -3.248797e-08 -125.50115 0 Loop time of 2.7995 on 1 procs for 1165 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 = -125.489077775 -125.50114612 -125.50114612 Force two-norm initial, final = 1.58595 9.37492e-11 Force max component initial, final = 1.54623 8.0156e-11 Final line search alpha, max atom move = 1 8.0156e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1869 | 2.1869 | 2.1869 | 0.0 | 78.12 Neigh | 0.16807 | 0.16807 | 0.16807 | 0.0 | 6.00 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 4.56 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.05 Other | | 0.3152 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817502 -125.39793 -125.39793 208.74065 -3.6601587 -1.592164 631.47426 -125.39793 0 1817600 -125.4098 -125.4098 4.0069217 -3.1035048 8.6279271 6.4963428 -125.4098 0 1817700 -125.40987 -125.40987 0.0037782132 -0.0054411214 0.088770513 -0.071994752 -125.40987 0 1817800 -125.40987 -125.40987 0.013890879 -0.092664563 0.081196366 0.053140832 -125.40987 0 1817900 -125.40987 -125.40987 0.011860194 -0.011140897 -0.1337207 0.18044218 -125.40987 0 1818000 -125.40987 -125.40987 9.8898071e-06 -0.00010365161 4.4324414e-05 8.8996613e-05 -125.40987 0 1818100 -125.40987 -125.40987 2.0582519e-06 4.6293651e-05 -1.8486945e-05 -2.1631951e-05 -125.40987 0 1818125 -125.40987 -125.40987 -1.5592936e-07 -4.4362123e-07 -8.3656246e-07 8.1239563e-07 -125.40987 0 Loop time of 1.95746 on 1 procs for 623 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.397934046 -125.409873417 -125.409873417 Force two-norm initial, final = 1.59704 1.33431e-08 Force max component initial, final = 1.559 2.50241e-09 Final line search alpha, max atom move = 1 2.50241e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 73.24 Neigh | 0.25493 | 0.25493 | 0.25493 | 0.0 | 13.02 Comm | 0.05378 | 0.05378 | 0.05378 | 0.0 | 2.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.2142 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48665 ave 48665 max 48665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48665 Ave neighs/atom = 419.526 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 : 1818125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818125 -125.31505 -125.31505 196.84699 -14.175892 4.9802108 599.73665 -125.31505 0 1818200 -125.32542 -125.32542 -12.718138 -26.553856 -3.2134125 -8.3871472 -125.32542 0 1818300 -125.32566 -125.32566 -0.67075126 -1.1437889 -0.36304042 -0.50542443 -125.32566 0 1818400 -125.32566 -125.32566 0.36893531 1.2619613 -0.56808331 0.4129279 -125.32566 0 1818500 -125.32566 -125.32566 0.13425628 -0.083946475 0.11871643 0.3679989 -125.32566 0 1818600 -125.32566 -125.32566 0.0084049586 -0.042434868 0.0092888661 0.058360877 -125.32566 0 1818700 -125.32566 -125.32566 -0.17991431 -0.22176005 -0.16641853 -0.15156435 -125.32566 0 1818800 -125.32566 -125.32566 0.060975956 0.046278536 0.10030682 0.036342509 -125.32566 0 1818900 -125.32566 -125.32566 1.2582713e-05 0.0004425189 0.0011501298 -0.0015549006 -125.32566 0 1819000 -125.32566 -125.32566 0.00010459245 7.964961e-05 0.00014992962 8.4198119e-05 -125.32566 0 1819100 -125.32566 -125.32566 -1.7032455e-08 -8.0563807e-07 4.6005823e-07 2.9448248e-07 -125.32566 0 1819200 -125.32566 -125.32566 1.7242659e-08 5.0115236e-09 8.5627136e-08 -3.8910684e-08 -125.32566 0 1819227 -125.32566 -125.32566 -8.5520348e-08 -2.2794445e-07 -1.8031688e-07 1.5170028e-07 -125.32566 0 Loop time of 3.3662 on 1 procs for 1102 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.315045578 -125.325664855 -125.325664855 Force two-norm initial, final = 1.51669 8.12971e-10 Force max component initial, final = 1.48148 5.63441e-10 Final line search alpha, max atom move = 1 5.63441e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6906 | 2.6906 | 2.6906 | 0.0 | 79.93 Neigh | 0.25188 | 0.25188 | 0.25188 | 0.0 | 7.48 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 4.64 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.04 Other | | 0.2658 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 113 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 : 1819227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819227 -125.24236 -125.24236 176.83671 -22.269341 7.1972311 545.58225 -125.24236 0 1819300 -125.25067 -125.25067 -4.577507 -39.912012 30.458991 -4.2795007 -125.25067 0 1819400 -125.25102 -125.25102 0.2081532 -0.030089464 0.33913376 0.3154153 -125.25102 0 1819500 -125.25102 -125.25102 -0.045259611 -0.48734929 -0.11390108 0.46547154 -125.25102 0 1819600 -125.25102 -125.25102 -0.020355464 -0.37857951 0.18700136 0.13051176 -125.25102 0 1819700 -125.25102 -125.25102 0.053351367 0.055387579 0.077873082 0.026793438 -125.25102 0 1819800 -125.25102 -125.25102 0.00073368362 0.00097758738 0.0005475319 0.00067593158 -125.25102 0 1819812 -125.25102 -125.25102 1.4949882e-05 -5.0758826e-05 1.0345568e-05 8.5262903e-05 -125.25102 0 Loop time of 1.55837 on 1 procs for 585 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.242359884 -125.251019739 -125.251019739 Force two-norm initial, final = 1.37996 4.43948e-07 Force max component initial, final = 1.34845 2.10731e-07 Final line search alpha, max atom move = 1 2.10731e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 77.48 Neigh | 0.13655 | 0.13655 | 0.13655 | 0.0 | 8.76 Comm | 0.071327 | 0.071327 | 0.071327 | 0.0 | 4.58 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1422 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819812 -125.18035 -125.18035 150.24341 -27.259971 6.6344307 471.35578 -125.18035 0 1819900 -125.18683 -125.18683 -4.7575143 -2.7783223 -2.9582497 -8.5359709 -125.18683 0 1820000 -125.18691 -125.18691 1.4497834 1.1043137 1.8663997 1.3786369 -125.18691 0 1820100 -125.18691 -125.18691 -0.048413925 -0.030972362 -0.025085043 -0.089184368 -125.18691 0 1820200 -125.18691 -125.18691 0.12415271 0.12417539 0.074132538 0.17415021 -125.18691 0 1820300 -125.18691 -125.18691 0.001641292 0.0027921295 -0.0018624333 0.0039941799 -125.18691 0 1820400 -125.18691 -125.18691 -9.1364097e-06 6.4377345e-05 -0.00010009552 8.3089418e-06 -125.18691 0 1820500 -125.18691 -125.18691 -2.5964262e-06 -1.8777669e-06 -3.8766381e-06 -2.0348738e-06 -125.18691 0 1820600 -125.18691 -125.18691 -3.07026e-09 -6.7122795e-09 1.6290462e-09 -4.1275468e-09 -125.18691 0 1820647 -125.18691 -125.18691 1.0388381e-11 -2.2338694e-10 3.8831327e-10 -1.3376119e-10 -125.18691 0 Loop time of 2.8362 on 1 procs for 835 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 = -125.180348268 -125.18691328 -125.18691328 Force two-norm initial, final = 1.19351 1.98941e-12 Force max component initial, final = 1.16561 9.60643e-13 Final line search alpha, max atom move = 1 9.60643e-13 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1483 | 2.1483 | 2.1483 | 0.0 | 75.75 Neigh | 0.2885 | 0.2885 | 0.2885 | 0.0 | 10.17 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 5.30 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.010293 | 0.010293 | 0.010293 | 0.0 | 0.36 Other | | 0.2387 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820647 -125.12866 -125.12866 124.90364 -28.885506 6.6348248 396.96161 -125.12866 0 1820700 -125.13311 -125.13311 -30.808207 5.6425209 -42.968618 -55.098523 -125.13311 0 1820800 -125.13334 -125.13334 -0.23096867 1.7922164 -0.29351846 -2.1916039 -125.13334 0 1820900 -125.13335 -125.13335 -0.0062541591 0.36554076 -0.3795069 -0.0047963291 -125.13335 0 1821000 -125.13335 -125.13335 -0.24652963 1.3040942 0.18076415 -2.2244473 -125.13335 0 1821100 -125.13335 -125.13335 0.01554936 0.019164503 0.033359361 -0.0058757852 -125.13335 0 1821200 -125.13335 -125.13335 0.0080392821 0.019042763 -0.009912675 0.014987758 -125.13335 0 1821300 -125.13335 -125.13335 0.0074104877 0.0092201933 8.0558388e-05 0.012930711 -125.13335 0 1821400 -125.13335 -125.13335 -9.9976077e-05 0.00098188187 -0.001380559 9.8748908e-05 -125.13335 0 1821500 -125.13335 -125.13335 1.1300457e-07 1.152534e-07 1.0974764e-07 1.1401267e-07 -125.13335 0 1821600 -125.13335 -125.13335 -4.9491358e-08 -6.4122105e-08 -2.9778963e-08 -5.4573007e-08 -125.13335 0 1821693 -125.13335 -125.13335 -3.759225e-10 -1.1337291e-09 -4.5912167e-10 4.6508326e-10 -125.13335 0 Loop time of 3.41799 on 1 procs for 1046 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 = -125.1286562 -125.133350525 -125.133350525 Force two-norm initial, final = 1.00612 3.64202e-12 Force max component initial, final = 0.982091 2.8061e-12 Final line search alpha, max atom move = 1 2.8061e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6039 | 2.6039 | 2.6039 | 0.0 | 76.18 Neigh | 0.29858 | 0.29858 | 0.29858 | 0.0 | 8.74 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 3.90 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.04 Other | | 0.3806 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 139 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 : 1821693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821693 -125.08685 -125.08685 101.4124 -25.256934 6.2381035 323.25603 -125.08685 0 1821700 -125.08892 -125.08892 0.503983 -9.8886057 -3.4082947 14.808849 -125.08892 0 1821800 -125.08996 -125.08996 -1.6952795 -2.3384478 -2.056103 -0.69128767 -125.08996 0 1821900 -125.08999 -125.08999 0.10477191 0.11789249 0.09026217 0.10616106 -125.08999 0 1822000 -125.08999 -125.08999 0.41044601 0.19720491 0.68110074 0.35303238 -125.08999 0 1822100 -125.08999 -125.08999 0.0039322534 0.049038868 -0.0068941258 -0.030347982 -125.08999 0 1822200 -125.08999 -125.08999 0.00084785203 0.00027255857 0.0043857274 -0.0021147299 -125.08999 0 1822300 -125.08999 -125.08999 0.00039036337 0.00040913537 0.00058586686 0.00017608788 -125.08999 0 1822344 -125.08999 -125.08999 -2.3075147e-05 -3.0720032e-05 2.6119898e-05 -6.4625307e-05 -125.08999 0 Loop time of 2.24693 on 1 procs for 651 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 = -125.086850455 -125.089993405 -125.089993405 Force two-norm initial, final = 0.819615 1.99215e-07 Force max component initial, final = 0.800057 1.59948e-07 Final line search alpha, max atom move = 1 1.59948e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 69.94 Neigh | 0.29 | 0.29 | 0.29 | 0.0 | 12.91 Comm | 0.088791 | 0.088791 | 0.088791 | 0.0 | 3.95 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.04 Other | | 0.2956 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822344 -125.05458 -125.05458 75.119666 -25.405184 3.5171682 247.24701 -125.05458 0 1822400 -125.0564 -125.0564 -27.454444 -59.756636 6.0895695 -28.696265 -125.0564 0 1822500 -125.05647 -125.05647 -0.28599361 0.1111852 -0.59832642 -0.3708396 -125.05647 0 1822600 -125.05647 -125.05647 -0.22174575 -0.069196652 -0.2339488 -0.36209179 -125.05647 0 1822700 -125.05647 -125.05647 -0.0087059942 0.039760144 0.0065241251 -0.072402252 -125.05647 0 1822800 -125.05647 -125.05647 -0.047895332 -0.10166771 -0.16124364 0.11922536 -125.05647 0 1822900 -125.05647 -125.05647 -0.026122589 -0.02532432 -0.012161366 -0.040882082 -125.05647 0 1823000 -125.05647 -125.05647 -0.027179444 -0.042967031 -0.08731605 0.048744748 -125.05647 0 1823100 -125.05647 -125.05647 -0.00086590594 -0.0049696674 0.0041257498 -0.0017538002 -125.05647 0 1823200 -125.05647 -125.05647 -0.0027371305 -0.0018426707 -0.0052230067 -0.0011457141 -125.05647 0 1823300 -125.05647 -125.05647 -3.9960024e-05 -9.8661875e-05 1.180011e-05 -3.3018306e-05 -125.05647 0 1823400 -125.05647 -125.05647 1.2134106e-09 1.517348e-08 -3.0291068e-09 -8.504141e-09 -125.05647 0 1823435 -125.05647 -125.05647 3.0287554e-08 2.6658035e-08 2.7794631e-08 3.6409997e-08 -125.05647 0 Loop time of 3.40734 on 1 procs for 1091 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.05458319 -125.056472066 -125.056472066 Force two-norm initial, final = 0.628431 1.46413e-09 Force max component initial, final = 0.612137 2.65149e-10 Final line search alpha, max atom move = 0.5 1.32574e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5872 | 2.5872 | 2.5872 | 0.0 | 75.93 Neigh | 0.21328 | 0.21328 | 0.21328 | 0.0 | 6.26 Comm | 0.17714 | 0.17714 | 0.17714 | 0.0 | 5.20 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.04 Other | | 0.4281 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1823435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823435 -125.03139 -125.03139 56.110089 -15.087781 3.7907561 179.62729 -125.03139 0 1823500 -125.03236 -125.03236 0.72139371 0.29086548 0.95339393 0.91992171 -125.03236 0 1823600 -125.03239 -125.03239 0.078388694 -0.61019538 -0.25672751 1.102089 -125.03239 0 1823700 -125.03239 -125.03239 -0.03058227 0.047985646 -0.088286154 -0.051446302 -125.03239 0 1823800 -125.03239 -125.03239 0.022992867 0.18514107 -0.15839909 0.042236617 -125.03239 0 1823900 -125.03239 -125.03239 0.026464636 -0.00032880446 -0.019731901 0.099454615 -125.03239 0 1824000 -125.03239 -125.03239 0.018756188 -0.039513358 0.046193619 0.049588302 -125.03239 0 1824100 -125.03239 -125.03239 0.0016896168 0.0024412886 0.0038689725 -0.0012414107 -125.03239 0 1824200 -125.03239 -125.03239 -1.9345926e-05 7.9525112e-05 -0.00024001678 0.00010245389 -125.03239 0 1824300 -125.03239 -125.03239 -2.1907773e-07 3.1186929e-07 3.8496534e-07 -1.3540678e-06 -125.03239 0 1824400 -125.03239 -125.03239 -5.8135996e-09 -2.7724462e-08 1.4227539e-08 -3.9438761e-09 -125.03239 0 1824492 -125.03239 -125.03239 9.1978128e-10 3.1732739e-11 -5.3194157e-09 8.0470268e-09 -125.03239 0 Loop time of 3.40258 on 1 procs for 1057 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 = -125.031394757 -125.032392702 -125.032392702 Force two-norm initial, final = 0.455674 2.41945e-11 Force max component initial, final = 0.444836 1.9928e-11 Final line search alpha, max atom move = 1 1.9928e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6214 | 2.6214 | 2.6214 | 0.0 | 77.04 Neigh | 0.21359 | 0.21359 | 0.21359 | 0.0 | 6.28 Comm | 0.15759 | 0.15759 | 0.15759 | 0.0 | 4.63 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.04 Other | | 0.4084 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1824492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824492 -125.01698 -125.01698 34.397607 -11.201692 3.2239833 111.17053 -125.01698 0 1824500 -125.01724 -125.01724 1.87869 10.712079 5.5820189 -10.658028 -125.01724 0 1824600 -125.01737 -125.01737 0.018951284 -0.0049213727 -0.15013805 0.21191328 -125.01737 0 1824700 -125.01737 -125.01737 0.24590333 0.36084485 0.10559868 0.27126644 -125.01737 0 1824796 -125.01737 -125.01737 -0.024525948 -0.020138677 -0.048332257 -0.0051069107 -125.01737 0 Loop time of 0.981658 on 1 procs for 304 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 = -125.016984943 -125.017373312 -125.017373312 Force two-norm initial, final = 0.282485 0.000132525 Force max component initial, final = 0.275359 0.000119727 Final line search alpha, max atom move = 1 0.000119727 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72395 | 0.72395 | 0.72395 | 0.0 | 73.75 Neigh | 0.058964 | 0.058964 | 0.058964 | 0.0 | 6.01 Comm | 0.060648 | 0.060648 | 0.060648 | 0.0 | 6.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.04 Other | | 0.1377 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1824796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824796 -125.01118 -125.01118 13.463879 -3.5414279 0.20945397 43.723611 -125.01118 0 1824800 -125.01119 -125.01119 -23.802398 -38.760414 -39.900735 7.2539547 -125.01119 0 1824900 -125.01125 -125.01125 0.16248468 1.1761224 -0.025485939 -0.66318239 -125.01125 0 1825000 -125.01125 -125.01125 -0.0036477228 0.093728811 -0.23002509 0.12535311 -125.01125 0 1825100 -125.01125 -125.01125 0.038976418 -0.089638561 0.18612186 0.020445957 -125.01125 0 1825200 -125.01125 -125.01125 0.0010261641 0.0074233526 0.0050515431 -0.0093964033 -125.01125 0 1825300 -125.01125 -125.01125 -0.0012230902 -0.00073033725 -0.00018596475 -0.0027529685 -125.01125 0 1825314 -125.01125 -125.01125 -7.6622183e-05 -9.3298502e-05 -4.090635e-05 -9.5661695e-05 -125.01125 0 Loop time of 1.68599 on 1 procs for 518 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.011182889 -125.011246885 -125.011246885 Force two-norm initial, final = 0.110993 4.43238e-07 Force max component initial, final = 0.108312 2.36974e-07 Final line search alpha, max atom move = 1 2.36974e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 81.94 Neigh | 0.068821 | 0.068821 | 0.068821 | 0.0 | 4.08 Comm | 0.092797 | 0.092797 | 0.092797 | 0.0 | 5.50 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.04 Other | | 0.142 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 1825314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825314 -125.01395 -125.01395 -3.9215638 4.9485511 0.66007483 -17.373317 -125.01395 0 1825400 -125.01396 -125.01396 0.060628396 0.24148566 0.64647745 -0.70607792 -125.01396 0 1825500 -125.01396 -125.01396 -0.0021184388 4.8737406e-05 -0.0016741673 -0.0047298865 -125.01396 0 1825600 -125.01396 -125.01396 -0.0018540148 -0.0067085394 -0.0041796705 0.0053261655 -125.01396 0 1825700 -125.01396 -125.01396 -5.5001235e-06 -9.3907929e-06 -5.0943379e-05 4.3833802e-05 -125.01396 0 1825711 -125.01396 -125.01396 3.9041866e-06 2.136305e-07 7.6361695e-07 1.0735312e-05 -125.01396 0 Loop time of 1.1824 on 1 procs for 397 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.013951514 -125.013962495 -125.013962495 Force two-norm initial, final = 0.0457566 8.0633e-08 Force max component initial, final = 0.0430394 2.6595e-08 Final line search alpha, max atom move = 1 2.6595e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92254 | 0.92254 | 0.92254 | 0.0 | 78.02 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 2.04 Comm | 0.066022 | 0.066022 | 0.066022 | 0.0 | 5.58 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.04 Other | | 0.1691 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1825711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825711 -125.02525 -125.02525 -25.725259 6.3711373 -1.71658 -81.830334 -125.02525 0 1825800 -125.02547 -125.02547 -1.7571142 -0.43377399 -1.529475 -3.3080934 -125.02547 0 1825900 -125.02547 -125.02547 0.23432265 0.33377323 0.21168965 0.15750506 -125.02547 0 1826000 -125.02547 -125.02547 -0.1525572 -0.15696008 -0.11340529 -0.18730624 -125.02547 0 1826100 -125.02547 -125.02547 0.0001786321 -0.0063687182 0.0061575594 0.00074705511 -125.02547 0 1826200 -125.02547 -125.02547 0.00014855455 9.2672096e-05 8.2912453e-05 0.00027007911 -125.02547 0 1826300 -125.02547 -125.02547 -4.7170858e-06 -7.5673089e-06 -4.0673755e-06 -2.5165729e-06 -125.02547 0 1826400 -125.02547 -125.02547 4.1156899e-09 2.6814782e-08 -4.753668e-09 -9.7140443e-09 -125.02547 0 1826500 -125.02547 -125.02547 -2.2577801e-10 -1.5933873e-09 -5.6131258e-11 9.7218456e-10 -125.02547 0 1826519 -125.02547 -125.02547 -3.3779827e-10 2.6999819e-09 2.7217263e-09 -6.435103e-09 -125.02547 0 Loop time of 1.92027 on 1 procs for 808 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 = -125.02525051 -125.025472326 -125.025472326 Force two-norm initial, final = 0.207484 1.86286e-11 Force max component initial, final = 0.202717 1.59416e-11 Final line search alpha, max atom move = 1 1.59416e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 78.11 Neigh | 0.070304 | 0.070304 | 0.070304 | 0.0 | 3.66 Comm | 0.073984 | 0.073984 | 0.073984 | 0.0 | 3.85 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.05 Other | | 0.2749 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1826519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826519 -125.04525 -125.04525 -43.543225 14.625087 -2.9510384 -142.30372 -125.04525 0 1826600 -125.04592 -125.04592 2.0557237 4.6815379 -0.37495934 1.8605926 -125.04592 0 1826700 -125.04593 -125.04593 0.27722357 0.63850438 0.42310398 -0.22993765 -125.04593 0 1826800 -125.04593 -125.04593 0.33899134 0.39224874 0.37865975 0.24606552 -125.04593 0 1826900 -125.04593 -125.04593 -0.018052435 -0.24001612 0.17745954 0.0083992716 -125.04593 0 1827000 -125.04593 -125.04593 -0.0077600508 0.0237309 -4.335775e-05 -0.046967694 -125.04593 0 1827100 -125.04593 -125.04593 -2.4232271e-05 -0.00092191194 -0.0016659975 0.0025152126 -125.04593 0 1827200 -125.04593 -125.04593 -4.8155864e-05 -5.0186737e-05 -7.253121e-05 -2.1749644e-05 -125.04593 0 1827300 -125.04593 -125.04593 -4.5248551e-09 -5.9367814e-09 -2.4217494e-09 -5.2160345e-09 -125.04593 0 1827372 -125.04593 -125.04593 -8.5466352e-09 -2.9888994e-08 1.2931086e-08 -8.6819971e-09 -125.04593 0 Loop time of 2.47095 on 1 procs for 853 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 = -125.04524611 -125.045933327 -125.045933327 Force two-norm initial, final = 0.361639 8.39761e-11 Force max component initial, final = 0.352495 7.40238e-11 Final line search alpha, max atom move = 1 7.40238e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9662 | 1.9662 | 1.9662 | 0.0 | 79.57 Neigh | 0.19418 | 0.19418 | 0.19418 | 0.0 | 7.86 Comm | 0.08736 | 0.08736 | 0.08736 | 0.0 | 3.54 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.04 Other | | 0.222 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 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 : 1827372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827372 -125.07424 -125.07424 -63.702177 16.039098 -4.178931 -202.9667 -125.07424 0 1827400 -125.07555 -125.07555 17.424853 37.50106 -3.4397757 18.213273 -125.07555 0 1827500 -125.07566 -125.07566 0.31608118 0.59982115 0.95877005 -0.61034767 -125.07566 0 1827600 -125.07566 -125.07566 -0.41750385 -0.29248259 -0.18979866 -0.7702303 -125.07566 0 1827700 -125.07566 -125.07566 0.013522404 0.32529062 0.085137642 -0.36986105 -125.07566 0 1827800 -125.07566 -125.07566 0.0024184987 -0.023878336 0.039194864 -0.0080610328 -125.07566 0 1827900 -125.07566 -125.07566 1.8418389e-05 -0.00015263222 0.00018681169 2.1075699e-05 -125.07566 0 1828000 -125.07566 -125.07566 5.0742964e-07 1.8897478e-07 -8.0224326e-07 2.1355574e-06 -125.07566 0 1828077 -125.07566 -125.07566 -1.3580399e-08 -1.1323359e-08 -4.5238669e-09 -2.4893973e-08 -125.07566 0 Loop time of 1.39464 on 1 procs for 705 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 = -125.074240193 -125.07566175 -125.07566175 Force two-norm initial, final = 0.514681 2.95897e-10 Force max component initial, final = 0.50268 7.75999e-11 Final line search alpha, max atom move = 1 7.75999e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 78.29 Neigh | 0.089306 | 0.089306 | 0.089306 | 0.0 | 6.40 Comm | 0.056211 | 0.056211 | 0.056211 | 0.0 | 4.03 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.06 Other | | 0.1562 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1828077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828077 -125.11258 -125.11258 -82.964114 19.807173 -6.3515483 -262.34797 -125.11258 0 1828100 -125.11466 -125.11466 10.172333 42.772909 -16.967264 4.7113542 -125.11466 0 1828200 -125.11499 -125.11499 2.675273 3.5948494 2.4275509 2.0034187 -125.11499 0 1828300 -125.115 -125.115 -0.73234849 -0.86080706 -1.1280389 -0.2081995 -125.115 0 1828400 -125.115 -125.115 -0.044719269 -0.029974707 -0.1328684 0.028685297 -125.115 0 1828500 -125.115 -125.115 -0.29873758 -0.37355166 -0.18262437 -0.34003671 -125.115 0 1828600 -125.115 -125.115 -0.016809241 -0.043226474 -0.020571468 0.01337022 -125.115 0 1828697 -125.115 -125.115 -0.00023381983 -0.00069448129 0.00059585814 -0.00060283634 -125.115 0 Loop time of 2.09551 on 1 procs for 620 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 = -125.112580406 -125.115001457 -125.115001457 Force two-norm initial, final = 0.665094 2.82821e-06 Force max component initial, final = 0.649595 1.71902e-06 Final line search alpha, max atom move = 1 1.71902e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6704 | 1.6704 | 1.6704 | 0.0 | 79.71 Neigh | 0.19838 | 0.19838 | 0.19838 | 0.0 | 9.47 Comm | 0.050763 | 0.050763 | 0.050763 | 0.0 | 2.42 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.1751 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 116 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 : 1828697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828697 -125.16075 -125.16075 -98.515247 23.912513 -2.6125414 -316.84571 -125.16075 0 1828700 -125.16104 -125.16104 26.649741 -91.616138 -40.986115 212.55147 -125.16104 0 1828800 -125.16433 -125.16433 4.7066999 -2.4446497 17.243789 -0.67904001 -125.16433 0 1828900 -125.1644 -125.1644 -0.2098334 -0.85757828 -0.37227088 0.60034897 -125.1644 0 1829000 -125.1644 -125.1644 0.045142717 -0.45482054 0.079367283 0.51088141 -125.1644 0 1829100 -125.1644 -125.1644 0.057846247 0.21857178 0.017478331 -0.062511375 -125.1644 0 1829200 -125.1644 -125.1644 0.00626416 0.029163378 0.0082041639 -0.018575062 -125.1644 0 1829300 -125.1644 -125.1644 0.0097962115 -0.013920349 0.035443058 0.0078659252 -125.1644 0 1829400 -125.1644 -125.1644 0.0038698109 0.01136682 0.0089050092 -0.0086623968 -125.1644 0 1829500 -125.1644 -125.1644 -3.9649106e-05 7.3383506e-05 0.00016942405 -0.00036175487 -125.1644 0 1829566 -125.1644 -125.1644 -1.1848461e-05 9.1527985e-06 -3.0413087e-05 -1.4285093e-05 -125.1644 0 Loop time of 2.9441 on 1 procs for 869 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.160751353 -125.164403463 -125.164403463 Force two-norm initial, final = 0.803309 8.62781e-08 Force max component initial, final = 0.784298 7.52577e-08 Final line search alpha, max atom move = 1 7.52577e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2565 | 2.2565 | 2.2565 | 0.0 | 76.64 Neigh | 0.26322 | 0.26322 | 0.26322 | 0.0 | 8.94 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 5.31 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.04 Other | | 0.2666 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 149 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829566 -125.21909 -125.21909 -118.71384 22.029699 -4.2953153 -373.87592 -125.21909 0 1829600 -125.22383 -125.22383 4.0963786 3.7474849 4.8770847 3.6645661 -125.22383 0 1829700 -125.22423 -125.22423 -0.64373852 -0.44068175 -4.4350331 2.9444993 -125.22423 0 1829800 -125.22425 -125.22425 0.12354026 -0.75947286 0.59917015 0.5309235 -125.22425 0 1829900 -125.22425 -125.22425 -0.16384454 -0.43657289 0.15533783 -0.21029857 -125.22425 0 1830000 -125.22425 -125.22425 0.0384426 -0.035171972 0.067745185 0.082754587 -125.22425 0 1830100 -125.22425 -125.22425 0.018891111 0.056975663 -0.0080846275 0.0077822982 -125.22425 0 1830200 -125.22425 -125.22425 0.013469458 0.019097267 -0.01398043 0.035291537 -125.22425 0 1830300 -125.22425 -125.22425 9.587577e-05 -0.0027566661 0.0038387539 -0.00079446053 -125.22425 0 1830400 -125.22425 -125.22425 2.8371564e-06 3.4817714e-06 2.3599491e-06 2.6697487e-06 -125.22425 0 1830500 -125.22425 -125.22425 1.6102234e-08 1.1343602e-08 3.1870612e-08 5.0924879e-09 -125.22425 0 1830521 -125.22425 -125.22425 3.5948286e-10 -7.4233814e-10 -1.2067345e-09 3.0275212e-09 -125.22425 0 Loop time of 2.72977 on 1 procs for 955 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 = -125.219090392 -125.224248523 -125.224248523 Force two-norm initial, final = 0.946726 2.57668e-11 Force max component initial, final = 0.925127 7.49142e-12 Final line search alpha, max atom move = 1 7.49142e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0545 | 2.0545 | 2.0545 | 0.0 | 75.26 Neigh | 0.29089 | 0.29089 | 0.29089 | 0.0 | 10.66 Comm | 0.081538 | 0.081538 | 0.081538 | 0.0 | 2.99 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.04 Other | | 0.3015 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48578 ave 48578 max 48578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48578 Ave neighs/atom = 418.776 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830521 -125.28776 -125.28776 -138.14907 18.575931 -7.0066127 -426.01652 -125.28776 0 1830600 -125.29443 -125.29443 0.59368158 -1.3148909 -4.3838057 7.4797413 -125.29443 0 1830700 -125.2946 -125.2946 0.97299546 1.8646079 4.0475453 -2.9931669 -125.2946 0 1830800 -125.2946 -125.2946 0.48435025 0.49940164 0.77434802 0.17930109 -125.2946 0 1830900 -125.2946 -125.2946 0.53729533 0.23064936 2.3700199 -0.98878322 -125.2946 0 1831000 -125.2946 -125.2946 0.020650021 -0.094849332 -0.057619036 0.21441843 -125.2946 0 1831100 -125.2946 -125.2946 -0.0015570055 -0.0033822388 -0.0023621854 0.0010734077 -125.2946 0 1831200 -125.2946 -125.2946 -0.0028822803 -0.0094366742 0.0029091812 -0.0021193478 -125.2946 0 1831300 -125.2946 -125.2946 -5.7104273e-05 -0.00032315575 0.0002018926 -5.0049673e-05 -125.2946 0 1831397 -125.2946 -125.2946 7.1368382e-08 7.7302158e-08 7.177709e-08 6.5025898e-08 -125.2946 0 Loop time of 2.62893 on 1 procs for 876 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 = -125.287762274 -125.294600858 -125.294600858 Force two-norm initial, final = 1.07796 6.02394e-10 Force max component initial, final = 1.05369 1.91088e-10 Final line search alpha, max atom move = 1 1.91088e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8955 | 1.8955 | 1.8955 | 0.0 | 72.10 Neigh | 0.29077 | 0.29077 | 0.29077 | 0.0 | 11.06 Comm | 0.096935 | 0.096935 | 0.096935 | 0.0 | 3.69 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.04 Other | | 0.3444 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831397 -125.36646 -125.36646 -156.31746 13.062491 -6.704582 -475.3103 -125.36646 0 1831400 -125.36711 -125.36711 49.616136 -115.51408 -69.672238 334.03473 -125.36711 0 1831500 -125.37489 -125.37489 -2.7912092 0.99627146 -7.209519 -2.1603801 -125.37489 0 1831600 -125.37504 -125.37504 -0.70105415 4.9571212 0.41538532 -7.475669 -125.37504 0 1831700 -125.37504 -125.37504 0.26493994 1.1771154 1.4372233 -1.8195188 -125.37504 0 1831800 -125.37504 -125.37504 -0.0022628313 0.00029869124 -0.0078907646 0.00080357933 -125.37504 0 1831900 -125.37504 -125.37504 -0.0027084693 -0.0047964322 -0.0084788224 0.0051498466 -125.37504 0 1832000 -125.37504 -125.37504 -7.8170027e-05 -0.00016508027 -1.5057548e-06 -6.7924051e-05 -125.37504 0 1832100 -125.37504 -125.37504 -2.3003336e-05 -6.6625511e-06 -2.217405e-05 -4.0173406e-05 -125.37504 0 1832200 -125.37504 -125.37504 -1.5572332e-08 -1.8131928e-08 -1.5044898e-08 -1.3540169e-08 -125.37504 0 1832300 -125.37504 -125.37504 9.7586068e-09 4.9881325e-09 3.7268765e-09 2.0560811e-08 -125.37504 0 1832398 -125.37504 -125.37504 -1.8378983e-10 1.0793184e-09 8.2417505e-10 -2.4548629e-09 -125.37504 0 Loop time of 2.80156 on 1 procs for 1001 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 = -125.36646296 -125.37504331 -125.37504331 Force two-norm initial, final = 1.20149 7.743e-12 Force max component initial, final = 1.17503 6.06891e-12 Final line search alpha, max atom move = 1 6.06891e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9739 | 1.9739 | 1.9739 | 0.0 | 70.46 Neigh | 0.39649 | 0.39649 | 0.39649 | 0.0 | 14.15 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 5.16 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.04 Other | | 0.2851 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48679 ave 48679 max 48679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48679 Ave neighs/atom = 419.647 Neighbor list builds = 194 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832398 -125.4539 -125.4539 -166.12737 5.8899763 -1.8826768 -502.38941 -125.4539 0 1832400 -125.45437 -125.45437 -55.729604 -77.19032 -78.339974 -11.658518 -125.45437 0 1832500 -125.46378 -125.46378 3.6667034 6.5916051 5.4217248 -1.0132197 -125.46378 0 1832600 -125.46381 -125.46381 0.11295145 0.68980537 -0.7436423 0.39269128 -125.46381 0 1832700 -125.46381 -125.46381 0.65160031 0.44331442 0.55252303 0.95896348 -125.46381 0 1832800 -125.46381 -125.46381 0.13923512 0.14678932 0.13343372 0.13748231 -125.46381 0 1832900 -125.46381 -125.46381 0.0069883063 0.017140702 -0.025401834 0.029226051 -125.46381 0 1833000 -125.46381 -125.46381 0.00071959072 0.0019839978 0.0016488084 -0.001474034 -125.46381 0 1833100 -125.46381 -125.46381 0.0012981642 0.0019638068 0.00067816031 0.0012525255 -125.46381 0 1833200 -125.46381 -125.46381 1.6557134e-05 2.1610334e-05 2.4322691e-05 3.7383784e-06 -125.46381 0 1833300 -125.46381 -125.46381 8.8407388e-09 1.4599222e-08 3.36545e-09 8.5575445e-09 -125.46381 0 1833310 -125.46381 -125.46381 8.6774165e-09 1.9257102e-09 1.7425886e-08 6.6806535e-09 -125.46381 0 Loop time of 3.01403 on 1 procs for 912 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 = -125.453897928 -125.46381003 -125.46381003 Force two-norm initial, final = 1.27 4.67765e-11 Force max component initial, final = 1.24129 4.30336e-11 Final line search alpha, max atom move = 1 4.30336e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.297 | 2.297 | 2.297 | 0.0 | 76.21 Neigh | 0.27808 | 0.27808 | 0.27808 | 0.0 | 9.23 Comm | 0.099996 | 0.099996 | 0.099996 | 0.0 | 3.32 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.04 Other | | 0.3376 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833310 -125.5465 -125.5465 -171.57233 -9.0593796 4.4611131 -510.11871 -125.5465 0 1833400 -125.55676 -125.55676 -2.7528339 -5.5303216 -4.5943399 1.8661597 -125.55676 0 1833500 -125.55697 -125.55697 -1.2493025 -3.6084265 -1.485642 1.3461609 -125.55697 0 1833600 -125.55698 -125.55698 0.1907777 -0.018045242 0.72135639 -0.13097804 -125.55698 0 1833700 -125.55698 -125.55698 -1.2508054 -1.3483288 -1.4602143 -0.94387316 -125.55698 0 1833800 -125.55698 -125.55698 0.011815152 0.0035169464 0.015269533 0.016658976 -125.55698 0 1833900 -125.55698 -125.55698 3.4116796e-05 -8.1918143e-05 1.2127238e-08 0.0001842564 -125.55698 0 1834000 -125.55698 -125.55698 7.3281345e-07 -2.0157031e-06 7.2607267e-06 -3.0465832e-06 -125.55698 0 1834100 -125.55698 -125.55698 1.1034253e-08 2.7833521e-08 8.2721747e-08 -7.745251e-08 -125.55698 0 1834149 -125.55698 -125.55698 1.5126559e-09 -1.4943412e-08 6.9776618e-09 1.2503718e-08 -125.55698 0 Loop time of 2.4569 on 1 procs for 839 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 = -125.546498114 -125.556979046 -125.556979046 Force two-norm initial, final = 1.29006 5.17242e-11 Force max component initial, final = 1.25967 3.68757e-11 Final line search alpha, max atom move = 1 3.68757e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8971 | 1.8971 | 1.8971 | 0.0 | 77.22 Neigh | 0.22355 | 0.22355 | 0.22355 | 0.0 | 9.10 Comm | 0.099432 | 0.099432 | 0.099432 | 0.0 | 4.05 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.04 Other | | 0.2355 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834149 -125.63802 -125.63802 -167.84002 -29.157625 12.882073 -487.24452 -125.63802 0 1834200 -125.64724 -125.64724 -3.4281815 7.4942316 -0.34367433 -17.435102 -125.64724 0 1834300 -125.64765 -125.64765 1.2804795 0.47008571 -0.6396002 4.010953 -125.64765 0 1834400 -125.64768 -125.64768 0.31554813 0.30640242 0.059572762 0.5806692 -125.64768 0 1834500 -125.64768 -125.64768 0.1621273 0.10902108 0.16178471 0.21557611 -125.64768 0 1834600 -125.64768 -125.64768 0.13490173 0.12159864 0.25183747 0.031269077 -125.64768 0 1834700 -125.64768 -125.64768 0.0084936449 0.004842773 0.011390088 0.0092480738 -125.64768 0 1834800 -125.64768 -125.64768 7.8451294e-05 5.4168898e-05 7.3274558e-05 0.00010791042 -125.64768 0 1834900 -125.64768 -125.64768 1.5003411e-09 -5.2888088e-09 -1.3942773e-08 2.3732605e-08 -125.64768 0 1834989 -125.64768 -125.64768 -6.9695815e-09 -1.8156257e-08 2.2967896e-09 -5.0492767e-09 -125.64768 0 Loop time of 2.22791 on 1 procs for 840 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 = -125.638021798 -125.647679578 -125.647679578 Force two-norm initial, final = 1.23455 4.72732e-11 Force max component initial, final = 1.20251 4.47809e-11 Final line search alpha, max atom move = 1 4.47809e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7545 | 1.7545 | 1.7545 | 0.0 | 78.75 Neigh | 0.17228 | 0.17228 | 0.17228 | 0.0 | 7.73 Comm | 0.056083 | 0.056083 | 0.056083 | 0.0 | 2.52 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2439 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 152 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834989 -125.71875 -125.71875 -146.73448 -51.655408 28.909572 -417.4576 -125.71875 0 1835000 -125.72436 -125.72436 73.430786 64.081937 51.576305 104.63412 -125.72436 0 1835100 -125.72574 -125.72574 -8.2963413 -24.369814 -2.6923652 2.1731553 -125.72574 0 1835200 -125.72578 -125.72578 -0.17999165 0.61044514 -0.51122143 -0.63919868 -125.72578 0 1835300 -125.72578 -125.72578 0.43456339 0.085520256 0.55856943 0.6596005 -125.72578 0 1835400 -125.72578 -125.72578 -0.010782436 0.016421269 -0.045644764 -0.0031238134 -125.72578 0 1835500 -125.72578 -125.72578 0.0077999163 0.014799624 0.00032876044 0.0082713649 -125.72578 0 1835600 -125.72578 -125.72578 -0.00071319205 0.0010310389 -0.0026620896 -0.00050852546 -125.72578 0 1835654 -125.72578 -125.72578 -0.0083070653 -0.0028801262 -0.015666871 -0.0063741985 -125.72578 0 Loop time of 1.49974 on 1 procs for 665 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 = -125.718751851 -125.725778237 -125.725778237 Force two-norm initial, final = 1.06556 4.25982e-05 Force max component initial, final = 1.02973 3.86272e-05 Final line search alpha, max atom move = 1 3.86272e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 74.22 Neigh | 0.21618 | 0.21618 | 0.21618 | 0.0 | 14.41 Comm | 0.05507 | 0.05507 | 0.05507 | 0.0 | 3.67 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.05 Other | | 0.1144 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 Neighbor list builds = 150 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 : 1835654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835654 -125.77619 -125.77619 -102.28302 -72.155423 50.776556 -285.4702 -125.77619 0 1835700 -125.77932 -125.77932 -10.573801 -14.98129 -10.708588 -6.0315236 -125.77932 0 1835800 -125.77947 -125.77947 -0.11919203 0.30667001 0.78136817 -1.4456143 -125.77947 0 1835900 -125.77948 -125.77948 -0.49823229 -0.62273795 -0.3981473 -0.47381162 -125.77948 0 1836000 -125.77948 -125.77948 0.28383965 0.15958966 0.45096747 0.24096182 -125.77948 0 1836078 -125.77948 -125.77948 -0.00358964 0.0092869851 -0.02823946 0.0081835552 -125.77948 0 Loop time of 1.07579 on 1 procs for 424 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 = -125.776190332 -125.779479172 -125.779479172 Force two-norm initial, final = 0.754345 7.95386e-05 Force max component initial, final = 0.703859 6.9601e-05 Final line search alpha, max atom move = 1 6.9601e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6871 | 0.6871 | 0.6871 | 0.0 | 63.87 Neigh | 0.26249 | 0.26249 | 0.26249 | 0.0 | 24.40 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 3.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.05 Other | | 0.09172 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 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 : 1836078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836078 -125.80018 -125.80018 -43.94199 -92.459086 75.635781 -115.00267 -125.80018 0 1836100 -125.8006 -125.8006 -3.6180731 -11.008913 12.874319 -12.719626 -125.8006 0 1836200 -125.80071 -125.80071 -3.6462562 -4.2209655 -2.1520352 -4.565768 -125.80071 0 1836300 -125.80071 -125.80071 0.051662922 0.011156468 -0.051862722 0.19569502 -125.80071 0 1836400 -125.80071 -125.80071 0.1079718 -0.047912477 0.026736245 0.34509163 -125.80071 0 1836500 -125.80071 -125.80071 -0.013241153 0.13630682 -0.20568952 0.029659246 -125.80071 0 1836600 -125.80071 -125.80071 -0.0013369864 -0.0003571717 -0.0017597934 -0.0018939942 -125.80071 0 1836700 -125.80071 -125.80071 0.00019929338 0.00015857687 0.00016418917 0.0002751141 -125.80071 0 1836800 -125.80071 -125.80071 1.5569913e-08 6.1757413e-08 -2.7366533e-09 -1.231102e-08 -125.80071 0 1836890 -125.80071 -125.80071 -1.1406416e-08 -1.5791026e-08 -1.9794828e-08 1.3666051e-09 -125.80071 0 Loop time of 1.80238 on 1 procs for 812 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 = -125.80017787 -125.800711317 -125.800711317 Force two-norm initial, final = 0.413881 6.80122e-11 Force max component initial, final = 0.283471 4.87793e-11 Final line search alpha, max atom move = 1 4.87793e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4174 | 1.4174 | 1.4174 | 0.0 | 78.64 Neigh | 0.090764 | 0.090764 | 0.090764 | 0.0 | 5.04 Comm | 0.085491 | 0.085491 | 0.085491 | 0.0 | 4.74 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.2076 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48736 ave 48736 max 48736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48736 Ave neighs/atom = 420.138 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 : 1836890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836890 -125.78945 -125.78945 18.541483 -101.17546 94.878303 61.921604 -125.78945 0 1836900 -125.7896 -125.7896 -3.9466519 -13.812493 -8.3080368 10.280574 -125.7896 0 1837000 -125.78965 -125.78965 -1.9561466 -1.8906695 -1.6298419 -2.3479285 -125.78965 0 1837100 -125.78965 -125.78965 -0.084818837 -0.22752515 -0.41581719 0.38888583 -125.78965 0 1837200 -125.78965 -125.78965 0.081317772 0.14185827 -0.0021969681 0.10429201 -125.78965 0 1837300 -125.78965 -125.78965 0.0080383711 -0.00050004976 0.0075184655 0.017096697 -125.78965 0 1837400 -125.78965 -125.78965 -0.0016514445 -0.0016208486 -0.0010511746 -0.0022823101 -125.78965 0 1837500 -125.78965 -125.78965 -7.4281681e-06 -8.6279908e-05 5.3047327e-05 1.0948078e-05 -125.78965 0 1837600 -125.78965 -125.78965 -9.7887268e-08 -5.8304832e-07 7.629783e-07 -4.7359178e-07 -125.78965 0 1837700 -125.78965 -125.78965 4.875334e-08 3.6136964e-08 6.0260668e-08 4.9862389e-08 -125.78965 0 1837709 -125.78965 -125.78965 -6.3222398e-10 2.2148531e-09 -1.4430097e-10 -3.9672241e-09 -125.78965 0 Loop time of 1.84599 on 1 procs for 819 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.789445139 -125.789651781 -125.789651781 Force two-norm initial, final = 0.376277 4.4848e-11 Force max component initial, final = 0.24936 9.77744e-12 Final line search alpha, max atom move = 1 9.77744e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5406 | 1.5406 | 1.5406 | 0.0 | 83.46 Neigh | 0.046092 | 0.046092 | 0.046092 | 0.0 | 2.50 Comm | 0.066351 | 0.066351 | 0.066351 | 0.0 | 3.59 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.05 Other | | 0.1917 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 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 : 1837709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837709 -125.75265 -125.75265 71.395759 -96.411489 104.34973 206.24903 -125.75265 0 1837800 -125.75422 -125.75422 -2.2284617 1.6234078 -9.0925911 0.78379821 -125.75422 0 1837900 -125.75425 -125.75425 -0.36528754 -0.20021451 -0.49145591 -0.40419219 -125.75425 0 1838000 -125.75426 -125.75426 -0.035442936 0.25933458 -0.16851264 -0.19715075 -125.75426 0 1838100 -125.75426 -125.75426 -0.029735316 0.022650782 -0.0059787861 -0.10587794 -125.75426 0 1838200 -125.75426 -125.75426 -0.022380362 0.0290838 -0.01029165 -0.085933235 -125.75426 0 1838300 -125.75426 -125.75426 -0.00060964685 -0.00017040787 -0.00058386951 -0.0010746632 -125.75426 0 1838400 -125.75426 -125.75426 -0.0038864744 -0.0028228859 -0.0065659882 -0.0022705491 -125.75426 0 1838500 -125.75426 -125.75426 -1.682197e-06 -2.9627821e-06 -3.6544962e-07 -1.7183593e-06 -125.75426 0 1838600 -125.75426 -125.75426 1.9667261e-09 -3.5008909e-09 5.7559793e-09 3.6450899e-09 -125.75426 0 1838653 -125.75426 -125.75426 1.2830397e-09 -1.3803476e-10 -6.196071e-09 1.0183225e-08 -125.75426 0 Loop time of 1.92362 on 1 procs for 944 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 = -125.752653279 -125.75425545 -125.75425545 Force two-norm initial, final = 0.628913 3.107e-11 Force max component initial, final = 0.508353 2.50977e-11 Final line search alpha, max atom move = 1 2.50977e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5383 | 1.5383 | 1.5383 | 0.0 | 79.97 Neigh | 0.11301 | 0.11301 | 0.11301 | 0.0 | 5.87 Comm | 0.066139 | 0.066139 | 0.066139 | 0.0 | 3.44 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.06 Other | | 0.2048 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 1838653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838653 -125.79671 -125.79671 -86.315665 -16.763782 -3.6747609 -238.50845 -125.79671 0 1838700 -125.79886 -125.79886 5.2868138 -9.9901683 13.137049 12.713561 -125.79886 0 1838800 -125.79897 -125.79897 0.56975218 0.5209945 0.66745918 0.52080285 -125.79897 0 1838900 -125.79897 -125.79897 0.4709672 0.054179066 0.46870167 0.89002086 -125.79897 0 1839000 -125.79897 -125.79897 -0.25461774 -0.2640044 -0.39886615 -0.10098267 -125.79897 0 1839100 -125.79897 -125.79897 0.0011672233 -0.014711127 0.0037721261 0.014440671 -125.79897 0 1839200 -125.79897 -125.79897 6.4932207e-05 0.00016115219 0.00030024776 -0.00026660332 -125.79897 0 1839300 -125.79897 -125.79897 5.7116987e-05 0.00050994687 -0.00014766737 -0.00019092853 -125.79897 0 1839384 -125.79897 -125.79897 5.3337347e-06 1.7774599e-06 2.1070328e-06 1.2116711e-05 -125.79897 0 Loop time of 1.80015 on 1 procs for 731 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 = -125.796706359 -125.798971971 -125.798971971 Force two-norm initial, final = 0.604989 3.62868e-08 Force max component initial, final = 0.58797 2.98718e-08 Final line search alpha, max atom move = 1 2.98718e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 81.52 Neigh | 0.13306 | 0.13306 | 0.13306 | 0.0 | 7.39 Comm | 0.048103 | 0.048103 | 0.048103 | 0.0 | 2.67 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.1505 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 Neighbor list builds = 126 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839384 -125.75314 -125.75314 90.215312 -98.886245 114.55053 254.98165 -125.75314 0 1839400 -125.75508 -125.75508 26.981284 2.6197278 48.319283 30.004841 -125.75508 0 1839500 -125.7555 -125.7555 3.1828306 4.2969729 2.5761845 2.6753343 -125.7555 0 1839600 -125.75551 -125.75551 -1.1469604 -1.6693059 -1.3013419 -0.47023349 -125.75551 0 1839700 -125.75551 -125.75551 -0.015064387 -0.38356395 -0.037094508 0.3754653 -125.75551 0 1839800 -125.75551 -125.75551 -0.10899374 -0.48112212 -0.22186264 0.37600354 -125.75551 0 1839900 -125.75551 -125.75551 -0.03574246 -0.027447063 -0.078209084 -0.0015712344 -125.75551 0 1840000 -125.75551 -125.75551 -0.0013217761 -0.0036512081 0.03027417 -0.03058829 -125.75551 0 1840100 -125.75551 -125.75551 -0.0049250152 0.0097718541 -0.015999583 -0.0085473166 -125.75551 0 1840200 -125.75551 -125.75551 -0.0025590599 -0.0001393605 -0.0015431699 -0.0059946492 -125.75551 0 1840300 -125.75551 -125.75551 -0.0015561487 -0.0018580016 -0.00042136198 -0.0023890826 -125.75551 0 1840400 -125.75551 -125.75551 -1.7761322e-05 -0.00040638536 5.2615939e-05 0.00030048545 -125.75551 0 1840500 -125.75551 -125.75551 9.4730921e-06 0.00026011775 -0.00024232277 1.0624297e-05 -125.75551 0 1840600 -125.75551 -125.75551 1.2699599e-08 -4.8830406e-08 -1.4713231e-08 1.0164243e-07 -125.75551 0 1840700 -125.75551 -125.75551 1.092076e-08 9.6875419e-09 1.5530955e-08 7.5437831e-09 -125.75551 0 1840767 -125.75551 -125.75551 2.9269558e-10 -8.3896177e-10 1.0965651e-09 6.2048338e-10 -125.75551 0 Loop time of 2.96216 on 1 procs for 1383 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 = -125.753142452 -125.755511472 -125.755511472 Force two-norm initial, final = 0.745525 4.37165e-12 Force max component initial, final = 0.62843 2.70284e-12 Final line search alpha, max atom move = 1 2.70284e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4325 | 2.4325 | 2.4325 | 0.0 | 82.12 Neigh | 0.093987 | 0.093987 | 0.093987 | 0.0 | 3.17 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 3.64 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.06 Other | | 0.326 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 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 : 1840767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840767 -125.70281 -125.70281 108.03268 -84.651099 107.36967 301.37947 -125.70281 0 1840800 -125.70569 -125.70569 4.9234459 2.1445824 5.9869517 6.6388037 -125.70569 0 1840900 -125.7059 -125.7059 -1.7794093 -0.62345189 -2.5326315 -2.1821445 -125.7059 0 1841000 -125.7059 -125.7059 -0.27916458 0.26950282 -0.13470473 -0.97229181 -125.7059 0 1841100 -125.7059 -125.7059 0.055727848 0.046870208 0.051022952 0.069290385 -125.7059 0 1841200 -125.7059 -125.7059 0.006753523 0.018101249 -0.0028402035 0.0049995232 -125.7059 0 1841300 -125.7059 -125.7059 0.0038412201 -0.0043482395 0.017911627 -0.0020397275 -125.7059 0 1841400 -125.7059 -125.7059 0.002394111 0.0038905546 0.0015141955 0.0017775829 -125.7059 0 1841500 -125.7059 -125.7059 6.217848e-06 6.2149092e-06 5.670159e-06 6.7684758e-06 -125.7059 0 1841600 -125.7059 -125.7059 1.5267846e-08 1.718482e-08 1.3772247e-08 1.4846471e-08 -125.7059 0 1841670 -125.7059 -125.7059 5.0591574e-09 -1.5458017e-09 5.9553904e-09 1.0767883e-08 -125.7059 0 Loop time of 1.81177 on 1 procs for 903 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 = -125.702807817 -125.705904498 -125.705904498 Force two-norm initial, final = 0.833375 5.85693e-11 Force max component initial, final = 0.742953 2.65431e-11 Final line search alpha, max atom move = 1 2.65431e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 79.51 Neigh | 0.099524 | 0.099524 | 0.099524 | 0.0 | 5.49 Comm | 0.065619 | 0.065619 | 0.065619 | 0.0 | 3.62 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.2048 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 1841670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841670 -125.65472 -125.65472 106.14122 -70.489443 92.539791 296.3733 -125.65472 0 1841700 -125.65738 -125.65738 14.66728 24.301363 12.613207 7.0872689 -125.65738 0 1841800 -125.65763 -125.65763 11.851088 5.3130373 14.756134 15.484092 -125.65763 0 1841900 -125.65766 -125.65766 -0.05436781 0.016516161 -0.19987856 0.020258965 -125.65766 0 1842000 -125.65766 -125.65766 -0.016809268 -0.035127382 0.0086651483 -0.02396557 -125.65766 0 1842100 -125.65766 -125.65766 8.2043326e-05 0.0023183402 0.0016001726 -0.0036723829 -125.65766 0 1842200 -125.65766 -125.65766 0.00070952691 -0.00025032368 5.8227291e-05 0.0023206771 -125.65766 0 1842300 -125.65766 -125.65766 -0.00074122805 -0.00062608567 -0.00041445901 -0.0011831395 -125.65766 0 1842322 -125.65766 -125.65766 0.00040754568 -0.00011077158 -0.0018253983 0.0031588069 -125.65766 0 Loop time of 1.87664 on 1 procs for 652 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 = -125.654717911 -125.657658216 -125.657658216 Force two-norm initial, final = 0.802373 9.17438e-06 Force max component initial, final = 0.730811 7.78875e-06 Final line search alpha, max atom move = 1 7.78875e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 80.51 Neigh | 0.15593 | 0.15593 | 0.15593 | 0.0 | 8.31 Comm | 0.069532 | 0.069532 | 0.069532 | 0.0 | 3.71 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.04 Other | | 0.1392 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842322 -125.61316 -125.61316 91.396005 -57.357475 74.570985 256.9745 -125.61316 0 1842400 -125.61538 -125.61538 2.2361554 7.2642147 -11.014459 10.458711 -125.61538 0 1842500 -125.6154 -125.6154 0.077191656 -0.098766919 0.034602447 0.29573944 -125.6154 0 1842600 -125.6154 -125.6154 -0.23353136 -0.20739121 -0.31983414 -0.17336874 -125.6154 0 1842700 -125.6154 -125.6154 -0.013353083 -0.010317248 0.017188085 -0.046930087 -125.6154 0 1842800 -125.6154 -125.6154 -0.0072108193 0.057370455 -0.032753152 -0.046249761 -125.6154 0 1842900 -125.6154 -125.6154 -0.0033676642 -0.011957297 0.043574831 -0.041720527 -125.6154 0 1843000 -125.6154 -125.6154 3.8201756e-05 -0.0089635696 0.012836229 -0.0037580545 -125.6154 0 1843100 -125.6154 -125.6154 -0.0083691225 0.0031201084 -0.020259781 -0.0079676945 -125.6154 0 1843200 -125.6154 -125.6154 -0.0017555624 -0.0024715717 -0.0013645145 -0.0014306008 -125.6154 0 1843300 -125.6154 -125.6154 -0.0001099189 -0.00077210181 0.00013704338 0.00030530173 -125.6154 0 1843400 -125.6154 -125.6154 3.2632634e-09 -9.256745e-08 -3.9009348e-07 4.9245072e-07 -125.6154 0 1843492 -125.6154 -125.6154 -1.1430511e-09 -6.9514573e-11 -2.0006658e-09 -1.3589729e-09 -125.6154 0 Loop time of 3.51414 on 1 procs for 1170 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 = -125.613157536 -125.615402315 -125.615402315 Force two-norm initial, final = 0.690235 8.49431e-12 Force max component initial, final = 0.633833 4.93565e-12 Final line search alpha, max atom move = 1 4.93565e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7284 | 2.7284 | 2.7284 | 0.0 | 77.64 Neigh | 0.17912 | 0.17912 | 0.17912 | 0.0 | 5.10 Comm | 0.15701 | 0.15701 | 0.15701 | 0.0 | 4.47 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.04 Other | | 0.4479 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1843492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843492 -125.58038 -125.58038 75.50116 -39.109692 58.368897 207.24427 -125.58038 0 1843500 -125.58135 -125.58135 -9.4145592 -1.6885698 -9.9008772 -16.654231 -125.58135 0 1843600 -125.5818 -125.5818 11.191808 25.531417 -3.7900815 11.834087 -125.5818 0 1843700 -125.58182 -125.58182 -0.28759849 -0.19057003 -0.55745344 -0.11477201 -125.58182 0 1843800 -125.58182 -125.58182 -0.024506613 -0.14955307 0.30707807 -0.23104483 -125.58182 0 1843900 -125.58182 -125.58182 0.0021584653 -0.013827425 0.04915984 -0.028857019 -125.58182 0 1844000 -125.58182 -125.58182 -0.0012325248 -0.0016747933 -0.0015057083 -0.0005170727 -125.58182 0 1844094 -125.58182 -125.58182 -7.8385678e-07 -4.5474628e-07 -4.3953365e-07 -1.4572904e-06 -125.58182 0 Loop time of 1.95524 on 1 procs for 602 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.580376904 -125.581818452 -125.581818452 Force two-norm initial, final = 0.551863 4.38286e-09 Force max component initial, final = 0.511296 3.59524e-09 Final line search alpha, max atom move = 1 3.59524e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 78.13 Neigh | 0.1431 | 0.1431 | 0.1431 | 0.0 | 7.32 Comm | 0.080642 | 0.080642 | 0.080642 | 0.0 | 4.12 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 0.50 Other | | 0.194 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 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 : 1844094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844094 -125.55756 -125.55756 50.317392 -29.853799 37.796556 143.00942 -125.55756 0 1844100 -125.55802 -125.55802 -35.402811 -74.063163 -14.942779 -17.202489 -125.55802 0 1844200 -125.55826 -125.55826 0.82136204 -0.24654291 -0.59536733 3.3059964 -125.55826 0 1844300 -125.55826 -125.55826 0.01437637 -0.032039622 -0.10805027 0.18321901 -125.55826 0 1844400 -125.55826 -125.55826 0.0004362039 0.0015475232 0.0014172642 -0.0016561758 -125.55826 0 1844485 -125.55826 -125.55826 0.00012107981 -0.00030880297 -0.00052435323 0.0011963956 -125.55826 0 Loop time of 1.31307 on 1 procs for 391 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 = -125.557559181 -125.558262854 -125.558262854 Force two-norm initial, final = 0.380747 3.58417e-06 Force max component initial, final = 0.352893 2.9522e-06 Final line search alpha, max atom move = 1 2.9522e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 77.07 Neigh | 0.13351 | 0.13351 | 0.13351 | 0.0 | 10.17 Comm | 0.050639 | 0.050639 | 0.050639 | 0.0 | 3.86 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.04 Other | | 0.1163 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 1844485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844485 -125.5452 -125.5452 25.95899 -16.374487 18.061196 76.190259 -125.5452 0 1844500 -125.54537 -125.54537 5.4513808 4.5097626 3.3727048 8.471675 -125.54537 0 1844600 -125.54541 -125.54541 -0.018025039 0.07778635 -0.043715981 -0.088145485 -125.54541 0 1844700 -125.54541 -125.54541 -0.05486668 -0.049750954 -0.043959113 -0.070889973 -125.54541 0 1844800 -125.54541 -125.54541 0.016657181 -0.021258353 0.0320488 0.039181097 -125.54541 0 1844900 -125.54541 -125.54541 -0.00063871431 -0.0093322708 0.0030188055 0.0043973224 -125.54541 0 1845000 -125.54541 -125.54541 -0.00084185821 0.0015812936 -0.0023291972 -0.0017776711 -125.54541 0 1845100 -125.54541 -125.54541 -7.0067843e-06 2.0169701e-05 -5.1791545e-05 1.060149e-05 -125.54541 0 1845200 -125.54541 -125.54541 8.3529508e-07 8.7125308e-07 5.3889096e-07 1.0957412e-06 -125.54541 0 1845300 -125.54541 -125.54541 3.15946e-08 5.7432713e-08 -1.0238957e-08 4.7590043e-08 -125.54541 0 1845323 -125.54541 -125.54541 1.232344e-08 -1.0434156e-08 1.1401299e-08 3.6003177e-08 -125.54541 0 Loop time of 2.4105 on 1 procs for 838 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 = -125.545197641 -125.545406159 -125.545406159 Force two-norm initial, final = 0.202073 9.712e-11 Force max component initial, final = 0.188035 8.88537e-11 Final line search alpha, max atom move = 1 8.88537e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9632 | 1.9632 | 1.9632 | 0.0 | 81.44 Neigh | 0.10867 | 0.10867 | 0.10867 | 0.0 | 4.51 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 2.88 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2681 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 1845323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845323 -125.54345 -125.54345 4.3381127 -2.3988843 3.1924529 12.22077 -125.54345 0 1845400 -125.54345 -125.54345 0.047580408 -0.021478607 0.090427374 0.073792457 -125.54345 0 1845500 -125.54346 -125.54346 0.037150709 0.07329059 0.013927706 0.024233832 -125.54346 0 1845600 -125.54346 -125.54346 0.087395603 0.15598294 0.23885088 -0.13264701 -125.54346 0 1845700 -125.54346 -125.54346 -0.011930123 0.021518175 -0.17290266 0.11559411 -125.54346 0 1845800 -125.54346 -125.54346 -0.024389439 -0.030276156 0.0064438345 -0.049335997 -125.54346 0 1845900 -125.54346 -125.54346 -0.0013956161 -0.0024548834 -0.0011918736 -0.00054009132 -125.54346 0 1846000 -125.54346 -125.54346 -0.005358514 -0.010202696 -0.0032033347 -0.0026695118 -125.54346 0 1846100 -125.54346 -125.54346 -5.0504391e-07 -3.7717072e-05 -1.725591e-05 5.345785e-05 -125.54346 0 1846200 -125.54346 -125.54346 -2.794019e-10 1.6407407e-09 -1.0899284e-09 -1.389018e-09 -125.54346 0 1846208 -125.54346 -125.54346 -6.769751e-09 -6.4295837e-09 -6.4877689e-09 -7.3919003e-09 -125.54346 0 Loop time of 2.40471 on 1 procs for 885 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 = -125.543449656 -125.543455087 -125.543455087 Force two-norm initial, final = 0.0324737 3.16053e-11 Force max component initial, final = 0.0301627 1.82443e-11 Final line search alpha, max atom move = 1 1.82443e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0622 | 2.0622 | 2.0622 | 0.0 | 85.76 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 0.47 Comm | 0.071898 | 0.071898 | 0.071898 | 0.0 | 2.99 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.04 Other | | 0.2581 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 1846208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846208 -125.55236 -125.55236 -17.662843 9.560249 -10.731464 -51.817313 -125.55236 0 1846300 -125.55245 -125.55245 -0.74075028 -0.79801814 -1.0820572 -0.34217549 -125.55245 0 1846400 -125.55245 -125.55245 0.0018511322 -0.0028135634 0.0010157784 0.0073511817 -125.55245 0 1846500 -125.55245 -125.55245 0.00064638313 0.0014616964 -0.0010928414 0.0015702944 -125.55245 0 1846600 -125.55245 -125.55245 4.0586983e-07 2.0805037e-05 1.9149374e-05 -3.8736801e-05 -125.55245 0 1846630 -125.55245 -125.55245 2.642587e-07 -4.9525792e-08 5.7361572e-07 2.6868618e-07 -125.55245 0 Loop time of 1.18748 on 1 procs for 422 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 = -125.552357281 -125.552453486 -125.552453486 Force two-norm initial, final = 0.135764 2.75549e-09 Force max component initial, final = 0.127894 1.41571e-09 Final line search alpha, max atom move = 1 1.41571e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87976 | 0.87976 | 0.87976 | 0.0 | 74.09 Neigh | 0.12533 | 0.12533 | 0.12533 | 0.0 | 10.55 Comm | 0.047727 | 0.047727 | 0.047727 | 0.0 | 4.02 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.04 Other | | 0.1341 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 1846630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846630 -125.57184 -125.57184 -39.53354 25.198434 -29.955078 -113.84398 -125.57184 0 1846700 -125.5723 -125.5723 -0.39112648 -1.1737523 -0.84950432 0.84987723 -125.5723 0 1846800 -125.57231 -125.57231 0.037840799 0.62614025 -0.45083591 -0.061781942 -125.57231 0 1846900 -125.57231 -125.57231 0.40980412 0.49349735 0.5876955 0.1482195 -125.57231 0 1847000 -125.57231 -125.57231 -0.10464714 -0.1287869 -0.12910051 -0.056053996 -125.57231 0 1847100 -125.57231 -125.57231 0.00028544396 0.00062098396 -0.001034902 0.0012702499 -125.57231 0 1847200 -125.57231 -125.57231 2.393272e-05 2.9809661e-05 8.9513851e-06 3.3037113e-05 -125.57231 0 1847300 -125.57231 -125.57231 4.8774599e-07 1.9406668e-06 3.983019e-07 -8.7573074e-07 -125.57231 0 1847400 -125.57231 -125.57231 -8.2612733e-09 -1.2387734e-08 -2.418717e-09 -9.9773691e-09 -125.57231 0 1847421 -125.57231 -125.57231 2.4693328e-09 5.4511957e-09 1.9539333e-09 2.8692784e-12 -125.57231 0 Loop time of 2.34546 on 1 procs for 791 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 = -125.571840329 -125.572311192 -125.572311192 Force two-norm initial, final = 0.30364 1.64433e-11 Force max component initial, final = 0.280973 1.34519e-11 Final line search alpha, max atom move = 1 1.34519e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8642 | 1.8642 | 1.8642 | 0.0 | 79.48 Neigh | 0.13844 | 0.13844 | 0.13844 | 0.0 | 5.90 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 4.53 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.011714 | 0.011714 | 0.011714 | 0.0 | 0.50 Other | | 0.2247 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 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 : 1847421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847421 -125.60144 -125.60144 -60.497178 34.543721 -45.433972 -170.60128 -125.60144 0 1847500 -125.60249 -125.60249 0.71943395 0.95759728 0.88921983 0.31148476 -125.60249 0 1847600 -125.60252 -125.60252 0.26837453 0.3699636 -0.1164006 0.5515606 -125.60252 0 1847700 -125.60252 -125.60252 -0.014151126 -0.047435029 -0.01965609 0.02463774 -125.60252 0 1847800 -125.60252 -125.60252 0.00053600434 0.0048578721 0.012484327 -0.015734187 -125.60252 0 1847900 -125.60252 -125.60252 0.00026611231 5.7959849e-05 -7.4459179e-05 0.00081483625 -125.60252 0 1848000 -125.60252 -125.60252 -2.0077751e-06 5.2988298e-06 -8.7494223e-06 -2.5727329e-06 -125.60252 0 1848100 -125.60252 -125.60252 8.4893917e-08 -1.4761173e-07 1.091231e-06 -6.8893748e-07 -125.60252 0 1848184 -125.60252 -125.60252 5.826008e-10 3.6828865e-09 1.6041481e-09 -3.5392322e-09 -125.60252 0 Loop time of 2.17835 on 1 procs for 763 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 = -125.601436379 -125.602516367 -125.602516367 Force two-norm initial, final = 0.453827 2.29515e-11 Force max component initial, final = 0.421004 9.08648e-12 Final line search alpha, max atom move = 1 9.08648e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.717 | 1.717 | 1.717 | 0.0 | 78.82 Neigh | 0.11591 | 0.11591 | 0.11591 | 0.0 | 5.32 Comm | 0.071164 | 0.071164 | 0.071164 | 0.0 | 3.27 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.04 Other | | 0.2732 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48748 ave 48748 max 48748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48748 Ave neighs/atom = 420.241 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 : 1848184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848184 -125.64013 -125.64013 -77.795456 46.876578 -61.094349 -219.1686 -125.64013 0 1848200 -125.64163 -125.64163 13.101542 7.1419841 17.270352 14.89229 -125.64163 0 1848300 -125.64193 -125.64193 -1.183925 -1.5051394 -2.1972147 0.15057911 -125.64193 0 1848400 -125.64195 -125.64195 1.0147322 0.90495371 2.5275915 -0.38834854 -125.64195 0 1848500 -125.64196 -125.64196 -0.0073616125 0.017833562 0.010213077 -0.050131476 -125.64196 0 1848600 -125.64196 -125.64196 -0.001162871 -0.00052765087 -0.0019499893 -0.0010109729 -125.64196 0 1848700 -125.64196 -125.64196 8.1467384e-08 1.2869216e-07 1.0512127e-06 -9.3550266e-07 -125.64196 0 1848778 -125.64196 -125.64196 -1.3412178e-07 -7.4421888e-07 -2.7650688e-07 6.1836042e-07 -125.64196 0 Loop time of 1.78037 on 1 procs for 594 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.640131197 -125.641955028 -125.641955028 Force two-norm initial, final = 0.585951 2.7091e-09 Force max component initial, final = 0.540761 1.83568e-09 Final line search alpha, max atom move = 1 1.83568e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3005 | 1.3005 | 1.3005 | 0.0 | 73.05 Neigh | 0.21999 | 0.21999 | 0.21999 | 0.0 | 12.36 Comm | 0.062942 | 0.062942 | 0.062942 | 0.0 | 3.54 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.03 Other | | 0.1962 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 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 : 1848778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848778 -125.68611 -125.68611 -91.001025 58.457655 -76.476765 -254.98396 -125.68611 0 1848800 -125.68829 -125.68829 6.3334121 5.8653426 9.333787 3.8011068 -125.68829 0 1848900 -125.68858 -125.68858 -0.1708282 1.9915868 -0.48969144 -2.0143799 -125.68858 0 1849000 -125.68863 -125.68863 -0.20320274 -0.15139435 -0.60529802 0.14708415 -125.68863 0 1849100 -125.68863 -125.68863 0.069799734 0.036735448 0.087135773 0.085527982 -125.68863 0 1849200 -125.68863 -125.68863 -0.034557018 -0.014642791 -0.052461561 -0.036566701 -125.68863 0 1849300 -125.68863 -125.68863 -0.00018342457 0.00019748412 -3.2509298e-05 -0.00071524853 -125.68863 0 1849372 -125.68863 -125.68863 -1.582864e-05 -9.8825591e-06 -5.7687164e-05 2.0083804e-05 -125.68863 0 Loop time of 1.72861 on 1 procs for 594 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 = -125.686108298 -125.688626405 -125.688626405 Force two-norm initial, final = 0.68726 1.54762e-07 Force max component initial, final = 0.628985 1.42272e-07 Final line search alpha, max atom move = 1 1.42272e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 71.50 Neigh | 0.25307 | 0.25307 | 0.25307 | 0.0 | 14.64 Comm | 0.087544 | 0.087544 | 0.087544 | 0.0 | 5.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.1512 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 Neighbor list builds = 116 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 : 1849372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849372 -125.73585 -125.73585 -97.555736 71.450451 -90.269875 -273.84778 -125.73585 0 1849400 -125.73843 -125.73843 -37.208546 -66.389439 -63.536883 18.300684 -125.73843 0 1849500 -125.73874 -125.73874 -3.5472973 -8.0360497 -0.45533268 -2.1505095 -125.73874 0 1849600 -125.73875 -125.73875 -0.21316963 -1.1209211 0.068481134 0.41293112 -125.73875 0 1849700 -125.73875 -125.73875 -0.32177099 -0.16779918 -0.23336727 -0.56414651 -125.73875 0 1849800 -125.73875 -125.73875 -0.0017722552 0.0081910614 0.0028699017 -0.016377729 -125.73875 0 1849891 -125.73875 -125.73875 -0.002145756 0.0025531538 -0.013212509 0.0042220869 -125.73875 0 Loop time of 1.63666 on 1 procs for 519 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.73585252 -125.738751163 -125.738751163 Force two-norm initial, final = 0.748225 3.49165e-05 Force max component initial, final = 0.67534 3.25775e-05 Final line search alpha, max atom move = 1 3.25775e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 70.61 Neigh | 0.2287 | 0.2287 | 0.2287 | 0.0 | 13.97 Comm | 0.088831 | 0.088831 | 0.088831 | 0.0 | 5.43 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.03 Other | | 0.1628 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 126 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 : 1849891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849891 -125.78331 -125.78331 -91.091629 84.606773 -101.57002 -256.31164 -125.78331 0 1849900 -125.78499 -125.78499 -18.365036 -12.392739 -14.569414 -28.132955 -125.78499 0 1850000 -125.78588 -125.78588 -1.0582779 -0.44886804 -1.6832334 -1.0427324 -125.78588 0 1850100 -125.78589 -125.78589 0.22150108 0.33118597 0.27299064 0.060326615 -125.78589 0 1850200 -125.78589 -125.78589 -0.15897818 0.01752178 -0.11861357 -0.37584275 -125.78589 0 1850300 -125.78589 -125.78589 0.00027305928 0.0031142283 0.0011547137 -0.0034497641 -125.78589 0 1850400 -125.78589 -125.78589 3.7857553e-05 -0.005179852 -0.0025898814 0.0078833061 -125.78589 0 1850500 -125.78589 -125.78589 -0.0011866255 -0.00064823303 -0.0014201738 -0.0014914698 -125.78589 0 1850532 -125.78589 -125.78589 8.0492909e-05 5.6631397e-05 -0.00021886479 0.00040371212 -125.78589 0 Loop time of 1.94456 on 1 procs for 641 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 = -125.783307736 -125.785887231 -125.785887231 Force two-norm initial, final = 0.725345 1.14241e-06 Force max component initial, final = 0.631919 9.9539e-07 Final line search alpha, max atom move = 1 9.9539e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5125 | 1.5125 | 1.5125 | 0.0 | 77.78 Neigh | 0.17693 | 0.17693 | 0.17693 | 0.0 | 9.10 Comm | 0.089351 | 0.089351 | 0.089351 | 0.0 | 4.59 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.04 Other | | 0.1648 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48893 ave 48893 max 48893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48893 Ave neighs/atom = 421.491 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 : 1850532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850532 -125.81917 -125.81917 -65.811626 97.578462 -107.3244 -187.68894 -125.81917 0 1850600 -125.82057 -125.82057 -0.65485659 0.36645454 -2.7200018 0.38897751 -125.82057 0 1850700 -125.82062 -125.82062 -0.59409241 -0.91029119 -1.7614198 0.88943371 -125.82062 0 1850800 -125.82062 -125.82062 0.060696875 0.50146212 -0.056921301 -0.26245019 -125.82062 0 1850900 -125.82062 -125.82062 -0.18233754 -0.65784741 -0.093122904 0.20395771 -125.82062 0 1851000 -125.82062 -125.82062 0.00046394652 0.0074873095 -0.0043177484 -0.0017777215 -125.82062 0 1851100 -125.82062 -125.82062 0.00011942013 -0.0005343067 0.00042513086 0.00046743622 -125.82062 0 1851200 -125.82062 -125.82062 1.4463061e-05 1.3589826e-05 1.6279437e-05 1.3519921e-05 -125.82062 0 1851255 -125.82062 -125.82062 6.9579014e-08 1.7635747e-07 -3.7687592e-08 7.0067164e-08 -125.82062 0 Loop time of 2.20327 on 1 procs for 723 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.819171762 -125.820620298 -125.820620298 Force two-norm initial, final = 0.594466 7.54244e-09 Force max component initial, final = 0.462618 1.50659e-09 Final line search alpha, max atom move = 0.5 7.53297e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6248 | 1.6248 | 1.6248 | 0.0 | 73.74 Neigh | 0.24955 | 0.24955 | 0.24955 | 0.0 | 11.33 Comm | 0.094513 | 0.094513 | 0.094513 | 0.0 | 4.29 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.04 Other | | 0.2335 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 Neighbor list builds = 120 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 : 1851255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851255 -125.8316 -125.8316 -19.097793 107.04321 -104.46503 -59.871556 -125.8316 0 1851300 -125.8318 -125.8318 -2.7134802 -3.3476282 -3.4240899 -1.3687226 -125.8318 0 1851400 -125.83181 -125.83181 -1.1117777 0.24991721 -1.2088028 -2.3764474 -125.83181 0 1851500 -125.83181 -125.83181 0.0948632 0.99526169 -0.36580863 -0.34486345 -125.83181 0 1851600 -125.83181 -125.83181 0.067241838 -0.14399437 0.14477299 0.20094689 -125.83181 0 1851700 -125.83181 -125.83181 0.025321614 0.021452335 0.037335132 0.017177374 -125.83181 0 1851800 -125.83181 -125.83181 0.0026194517 0.0010246661 0.0025085682 0.0043251206 -125.83181 0 1851900 -125.83181 -125.83181 0.001623639 0.0010500878 0.0032585142 0.00056231494 -125.83181 0 1852000 -125.83181 -125.83181 -0.00014137956 6.8538904e-05 2.6254633e-05 -0.00051893221 -125.83181 0 1852100 -125.83181 -125.83181 1.9590954e-09 2.2089056e-08 6.892407e-09 -2.3104177e-08 -125.83181 0 1852200 -125.83181 -125.83181 -6.1694326e-10 -1.1037032e-09 4.0591748e-11 -7.8771831e-10 -125.83181 0 1852279 -125.83181 -125.83181 3.3965756e-09 -3.934871e-10 7.204992e-09 3.3782218e-09 -125.83181 0 Loop time of 2.92213 on 1 procs for 1024 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.831597347 -125.8318065 -125.8318065 Force two-norm initial, final = 0.39872 2.0187e-11 Force max component initial, final = 0.263794 1.77583e-11 Final line search alpha, max atom move = 1 1.77583e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4025 | 2.4025 | 2.4025 | 0.0 | 82.22 Neigh | 0.1395 | 0.1395 | 0.1395 | 0.0 | 4.77 Comm | 0.086 | 0.086 | 0.086 | 0.0 | 2.94 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.04 Other | | 0.2927 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48893 ave 48893 max 48893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48893 Ave neighs/atom = 421.491 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 : 1852279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852279 -125.81026 -125.81026 45.522898 109.66238 -92.666596 119.57291 -125.81026 0 1852300 -125.81073 -125.81073 3.9593031 13.270843 -10.74666 9.3537262 -125.81073 0 1852400 -125.8108 -125.8108 -0.81353893 0.19852253 -0.91379867 -1.7253407 -125.8108 0 1852500 -125.8108 -125.8108 -0.24444643 -0.11442245 0.067053706 -0.68597054 -125.8108 0 1852600 -125.8108 -125.8108 -0.010654285 -0.012693371 -0.017150334 -0.0021191487 -125.8108 0 1852700 -125.8108 -125.8108 -0.002131404 -8.4909733e-05 -0.0027835745 -0.0035257279 -125.8108 0 1852800 -125.8108 -125.8108 -7.0659592e-07 -5.1403402e-06 -1.4926092e-06 4.5131617e-06 -125.8108 0 1852900 -125.8108 -125.8108 -1.12813e-06 -1.340727e-06 -7.3143766e-07 -1.3122252e-06 -125.8108 0 1852927 -125.8108 -125.8108 1.3598297e-08 7.3437809e-08 -9.7908498e-08 6.5265579e-08 -125.8108 0 Loop time of 1.93314 on 1 procs for 648 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 = -125.810259104 -125.810801246 -125.810801246 Force two-norm initial, final = 0.46525 5.92924e-10 Force max component initial, final = 0.294657 2.41342e-10 Final line search alpha, max atom move = 1 2.41342e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 77.23 Neigh | 0.19865 | 0.19865 | 0.19865 | 0.0 | 10.28 Comm | 0.078097 | 0.078097 | 0.078097 | 0.0 | 4.04 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.1625 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1852927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852927 -125.75294 -125.75294 115.68992 99.974956 -72.3491 319.4439 -125.75294 0 1853000 -125.75643 -125.75643 0.82106235 3.5207455 -1.4542419 0.39668353 -125.75643 0 1853100 -125.75652 -125.75652 5.9410964 11.240212 -0.60271418 7.185791 -125.75652 0 1853200 -125.75652 -125.75652 -0.052307707 -0.052445291 -0.093087856 -0.011389975 -125.75652 0 1853300 -125.75652 -125.75652 0.011482259 0.016520232 -0.01347397 0.031400514 -125.75652 0 1853400 -125.75652 -125.75652 -1.6288823e-06 -3.5877181e-05 4.380372e-05 -1.2813186e-05 -125.75652 0 1853500 -125.75652 -125.75652 -1.0497065e-06 -7.6741289e-07 -1.460116e-06 -9.215905e-07 -125.75652 0 1853600 -125.75652 -125.75652 1.4361212e-08 1.1289921e-07 -2.0495966e-08 -4.9319606e-08 -125.75652 0 1853638 -125.75652 -125.75652 9.766422e-10 4.9388448e-09 2.9899018e-09 -4.99882e-09 -125.75652 0 Loop time of 2.13363 on 1 procs for 711 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 = -125.752939263 -125.756518088 -125.756518088 Force two-norm initial, final = 0.863733 2.76461e-11 Force max component initial, final = 0.787277 1.23188e-11 Final line search alpha, max atom move = 1 1.23188e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5512 | 1.5512 | 1.5512 | 0.0 | 72.70 Neigh | 0.27455 | 0.27455 | 0.27455 | 0.0 | 12.87 Comm | 0.094321 | 0.094321 | 0.094321 | 0.0 | 4.42 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.04 Other | | 0.2127 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48901 ave 48901 max 48901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48901 Ave neighs/atom = 421.56 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853638 -125.66833 -125.66833 176.63645 80.08956 -48.347969 498.16777 -125.66833 0 1853700 -125.67626 -125.67626 -18.299716 -22.04938 -10.324745 -22.525024 -125.67626 0 1853800 -125.67648 -125.67648 -1.2993424 1.0372802 -0.74878042 -4.186527 -125.67648 0 1853900 -125.67649 -125.67649 0.96610908 1.5877091 0.25394413 1.056674 -125.67649 0 1854000 -125.67649 -125.67649 0.28660603 0.33301922 0.14303402 0.38376486 -125.67649 0 1854100 -125.67649 -125.67649 -0.0088231477 -0.031470342 -0.0026800539 0.0076809527 -125.67649 0 1854200 -125.67649 -125.67649 -1.681316e-05 4.3889305e-06 -5.8103253e-05 3.2748414e-06 -125.67649 0 1854300 -125.67649 -125.67649 -3.4902904e-06 -1.4837808e-06 1.2604632e-06 -1.0247553e-05 -125.67649 0 1854353 -125.67649 -125.67649 -3.2340224e-06 -3.0933507e-06 -2.94449e-06 -3.6642263e-06 -125.67649 0 Loop time of 1.61952 on 1 procs for 715 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 = -125.668330439 -125.676489449 -125.676489449 Force two-norm initial, final = 1.2814 1.39522e-08 Force max component initial, final = 1.22809 9.03223e-09 Final line search alpha, max atom move = 1 9.03223e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 73.96 Neigh | 0.22933 | 0.22933 | 0.22933 | 0.0 | 14.16 Comm | 0.063279 | 0.063279 | 0.063279 | 0.0 | 3.91 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.1282 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48831 ave 48831 max 48831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48831 Ave neighs/atom = 420.957 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854353 -125.57076 -125.57076 214.24691 52.54832 -27.645443 617.83786 -125.57076 0 1854400 -125.58204 -125.58204 -10.195047 9.6471071 -26.562645 -13.669604 -125.58204 0 1854500 -125.58257 -125.58257 0.91880341 1.7577994 0.065050705 0.93356011 -125.58257 0 1854600 -125.58258 -125.58258 -0.10553956 -0.079670459 -0.16517268 -0.071775528 -125.58258 0 1854700 -125.58258 -125.58258 -0.047815459 0.11437138 -0.18025662 -0.077561146 -125.58258 0 1854800 -125.58258 -125.58258 -0.00087246705 -0.0016606921 -0.0010743198 0.00011761078 -125.58258 0 1854900 -125.58258 -125.58258 -0.00014343801 -0.00016905586 -4.5483333e-05 -0.00021577484 -125.58258 0 1855000 -125.58258 -125.58258 -2.8712833e-06 -1.1632102e-06 -1.2177049e-06 -6.2329348e-06 -125.58258 0 1855100 -125.58258 -125.58258 1.6555137e-09 1.488306e-08 1.4616502e-08 -2.4533022e-08 -125.58258 0 1855200 -125.58258 -125.58258 -4.2857694e-11 -5.3435806e-09 7.9944248e-09 -2.7794173e-09 -125.58258 0 1855205 -125.58258 -125.58258 1.465802e-10 1.7773611e-09 1.8949617e-09 -3.2325822e-09 -125.58258 0 Loop time of 2.31429 on 1 procs for 852 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 = -125.570762782 -125.582580045 -125.582580045 Force two-norm initial, final = 1.56927 1.03779e-11 Force max component initial, final = 1.52377 7.97171e-12 Final line search alpha, max atom move = 1 7.97171e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8495 | 1.8495 | 1.8495 | 0.0 | 79.92 Neigh | 0.18331 | 0.18331 | 0.18331 | 0.0 | 7.92 Comm | 0.060874 | 0.060874 | 0.060874 | 0.0 | 2.63 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.72 Other | | 0.2036 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48751 ave 48751 max 48751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48751 Ave neighs/atom = 420.267 Neighbor list builds = 127 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 : 1855205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855205 -125.47219 -125.47219 223.26283 22.786555 -12.679159 659.68111 -125.47219 0 1855300 -125.48523 -125.48523 -2.4788476 -2.5162842 -17.295359 12.3751 -125.48523 0 1855400 -125.48534 -125.48534 0.75433461 -0.98534418 2.511229 0.73711899 -125.48534 0 1855500 -125.48535 -125.48535 -0.44193015 -0.36816434 -0.20927299 -0.74835311 -125.48535 0 1855600 -125.48535 -125.48535 0.20226928 0.09350287 0.40956928 0.10373568 -125.48535 0 1855700 -125.48535 -125.48535 0.012317201 0.011022446 0.0047481187 0.021181039 -125.48535 0 1855800 -125.48535 -125.48535 0.010073435 0.010520246 0.021772345 -0.0020722845 -125.48535 0 1855900 -125.48535 -125.48535 0.018313829 0.036854461 -0.01238715 0.030474176 -125.48535 0 1856000 -125.48535 -125.48535 1.3503789e-06 8.4594072e-05 -7.5198935e-05 -5.3440003e-06 -125.48535 0 1856100 -125.48535 -125.48535 -5.2294592e-09 1.8921449e-08 -1.9464808e-08 -1.5145019e-08 -125.48535 0 1856153 -125.48535 -125.48535 -1.2723171e-08 -5.3324338e-09 -1.4587254e-08 -1.8249825e-08 -125.48535 0 Loop time of 2.81119 on 1 procs for 948 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 = -125.472193357 -125.485347737 -125.485347737 Force two-norm initial, final = 1.66962 6.01253e-11 Force max component initial, final = 1.62784 4.50301e-11 Final line search alpha, max atom move = 1 4.50301e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1722 | 2.1722 | 2.1722 | 0.0 | 77.27 Neigh | 0.19374 | 0.19374 | 0.19374 | 0.0 | 6.89 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 4.78 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.3094 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48689 ave 48689 max 48689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48689 Ave neighs/atom = 419.733 Neighbor list builds = 121 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 : 1856153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856153 -125.37975 -125.37975 215.41164 0.033106404 -3.7604667 649.96229 -125.37975 0 1856200 -125.39167 -125.39167 2.3793747 -19.46808 22.645466 3.9607378 -125.39167 0 1856300 -125.39226 -125.39226 -5.3014191 -3.0704093 -5.4488357 -7.3850123 -125.39226 0 1856400 -125.39229 -125.39229 0.30683661 -0.75712501 0.4453411 1.2322937 -125.39229 0 1856500 -125.39229 -125.39229 0.22957418 1.0873663 0.56864162 -0.96728543 -125.39229 0 1856600 -125.39229 -125.39229 0.077099236 0.16548779 0.032907444 0.032902475 -125.39229 0 1856700 -125.39229 -125.39229 0.0042168591 0.0092674849 0.020181295 -0.016798202 -125.39229 0 1856800 -125.39229 -125.39229 0.0026923508 0.0086104283 0.0044442241 -0.0049775999 -125.39229 0 1856900 -125.39229 -125.39229 -1.6130847e-05 -3.0372429e-05 3.6131393e-06 -2.1633251e-05 -125.39229 0 1857000 -125.39229 -125.39229 3.095319e-09 1.1140958e-08 -2.5512552e-10 -1.5998759e-09 -125.39229 0 1857031 -125.39229 -125.39229 9.4985452e-09 8.790077e-09 1.0148831e-08 9.556727e-09 -125.39229 0 Loop time of 2.70435 on 1 procs for 878 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.379751461 -125.392288275 -125.392288275 Force two-norm initial, final = 1.64363 4.45911e-11 Force max component initial, final = 1.60479 2.50713e-11 Final line search alpha, max atom move = 1 2.50713e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0461 | 2.0461 | 2.0461 | 0.0 | 75.66 Neigh | 0.29853 | 0.29853 | 0.29853 | 0.0 | 11.04 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 4.32 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.04 Other | | 0.2417 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48697 ave 48697 max 48697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48697 Ave neighs/atom = 419.802 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857031 -125.29666 -125.29666 198.33861 -12.916236 0.2683883 607.66367 -125.29666 0 1857100 -125.3072 -125.3072 -14.858394 -10.725646 11.270685 -45.120222 -125.3072 0 1857200 -125.30747 -125.30747 4.4920879 7.7634216 6.5325518 -0.81970982 -125.30747 0 1857300 -125.30748 -125.30748 0.80114288 1.1517047 1.0381007 0.21362332 -125.30748 0 1857400 -125.30748 -125.30748 -0.002164032 -0.010461156 0.045986427 -0.042017367 -125.30748 0 1857500 -125.30748 -125.30748 0.0367552 0.0045056884 0.026721413 0.0790385 -125.30748 0 1857600 -125.30748 -125.30748 0.003896138 -0.0059166866 0.0089982089 0.0086068918 -125.30748 0 1857700 -125.30748 -125.30748 0.025229746 0.012867161 0.036882491 0.025939587 -125.30748 0 1857800 -125.30748 -125.30748 -0.00028371755 -0.011530821 0.01133603 -0.00065636131 -125.30748 0 1857900 -125.30748 -125.30748 -2.3176092e-05 3.3815549e-05 -7.2707039e-05 -3.0636785e-05 -125.30748 0 1858000 -125.30748 -125.30748 -9.755017e-06 -1.2651281e-05 -1.1134248e-05 -5.4795223e-06 -125.30748 0 1858100 -125.30748 -125.30748 -4.0283219e-08 6.0456036e-08 8.8093306e-08 -2.69399e-07 -125.30748 0 1858200 -125.30748 -125.30748 -2.7088101e-09 -2.6763548e-09 -3.1847467e-09 -2.2653288e-09 -125.30748 0 1858260 -125.30748 -125.30748 -2.0875468e-09 5.6920763e-11 -2.5713135e-09 -3.7482476e-09 -125.30748 0 Loop time of 3.70931 on 1 procs for 1229 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 = -125.296655393 -125.307480285 -125.307480285 Force two-norm initial, final = 1.53662 1.3542e-11 Force max component initial, final = 1.50124 9.25976e-12 Final line search alpha, max atom move = 1 9.25976e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0076 | 3.0076 | 3.0076 | 0.0 | 81.08 Neigh | 0.25078 | 0.25078 | 0.25078 | 0.0 | 6.76 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 4.12 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.04 Other | | 0.2963 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48653 ave 48653 max 48653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48653 Ave neighs/atom = 419.422 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858260 -125.22412 -125.22412 177.56332 -19.787632 3.1936305 549.28396 -125.22412 0 1858300 -125.23234 -125.23234 2.860458 -3.7478106 -17.328831 29.658016 -125.23234 0 1858400 -125.23286 -125.23286 0.94357924 0.12369676 1.2437127 1.4633283 -125.23286 0 1858500 -125.23287 -125.23287 0.09111719 0.091788828 0.11866779 0.062894947 -125.23287 0 1858600 -125.23287 -125.23287 -0.028900501 0.020400168 -0.10897869 0.0018770245 -125.23287 0 1858650 -125.23287 -125.23287 0.018129452 0.015713633 0.018778303 0.01989642 -125.23287 0 Loop time of 1.43172 on 1 procs for 390 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.224123407 -125.232867324 -125.232867324 Force two-norm initial, final = 1.38897 0.000100323 Force max component initial, final = 1.35777 4.91811e-05 Final line search alpha, max atom move = 1 4.91811e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9898 | 0.9898 | 0.9898 | 0.0 | 69.13 Neigh | 0.28307 | 0.28307 | 0.28307 | 0.0 | 19.77 Comm | 0.04454 | 0.04454 | 0.04454 | 0.0 | 3.11 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.03 Other | | 0.1137 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858650 -125.1625 -125.1625 150.55809 -26.050467 5.2948075 472.42992 -125.1625 0 1858700 -125.16875 -125.16875 4.3574122 6.5740514 9.5321259 -3.0339408 -125.16875 0 1858800 -125.16902 -125.16902 -1.4290825 -1.0676122 -2.1358859 -1.0837492 -125.16902 0 1858900 -125.16906 -125.16906 -0.020301463 0.010434887 -0.22734088 0.1560016 -125.16906 0 1859000 -125.16906 -125.16906 0.012806861 0.025246634 0.01144519 0.0017287595 -125.16906 0 1859100 -125.16906 -125.16906 0.0010921633 -0.0037789659 0.0045829298 0.0024725259 -125.16906 0 1859200 -125.16906 -125.16906 0.00018406972 0.0001562324 0.00018566112 0.00021031564 -125.16906 0 1859266 -125.16906 -125.16906 0.00022564789 0.0015195287 -0.00082497271 -1.7612253e-05 -125.16906 0 Loop time of 2.13441 on 1 procs for 616 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 = -125.162499903 -125.169062396 -125.169062396 Force two-norm initial, final = 1.19599 4.68004e-06 Force max component initial, final = 1.16841 3.76004e-06 Final line search alpha, max atom move = 1 3.76004e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 71.00 Neigh | 0.3527 | 0.3527 | 0.3527 | 0.0 | 16.52 Comm | 0.087049 | 0.087049 | 0.087049 | 0.0 | 4.08 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.04 Other | | 0.1784 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859266 -125.1112 -125.1112 124.8615 -27.855447 5.7192938 396.72064 -125.1112 0 1859300 -125.11555 -125.11555 -6.717122 16.38661 -31.906396 -4.6315802 -125.11555 0 1859400 -125.11586 -125.11586 -0.97487769 -2.9127408 -0.51945858 0.50756632 -125.11586 0 1859500 -125.11588 -125.11588 0.014144021 -0.12942401 0.33208966 -0.1602336 -125.11588 0 1859600 -125.11588 -125.11588 -0.039027122 -0.094296927 0.045121278 -0.067905716 -125.11588 0 1859700 -125.11588 -125.11588 0.0008764066 0.0066189024 -0.0070853824 0.0030956998 -125.11588 0 1859800 -125.11588 -125.11588 0.00028538758 5.9644656e-05 -0.00055796714 0.0013544852 -125.11588 0 1859900 -125.11588 -125.11588 0.00024098847 0.00019875055 0.00020053963 0.00032367522 -125.11588 0 1860000 -125.11588 -125.11588 -9.7832979e-07 -9.59999e-07 -1.50498e-06 -4.7001042e-07 -125.11588 0 1860052 -125.11588 -125.11588 -1.6353536e-10 1.342272e-09 -1.2741602e-09 -5.5871792e-10 -125.11588 0 Loop time of 1.46858 on 1 procs for 786 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 = -125.111203908 -125.115879526 -125.115879526 Force two-norm initial, final = 1.00529 1.10618e-11 Force max component initial, final = 0.98162 3.3227e-12 Final line search alpha, max atom move = 1 3.3227e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 76.09 Neigh | 0.15203 | 0.15203 | 0.15203 | 0.0 | 10.35 Comm | 0.051326 | 0.051326 | 0.051326 | 0.0 | 3.49 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1466 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 107 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 : 1860052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860052 -125.06982 -125.06982 101.20586 -24.542312 5.297225 322.86266 -125.06982 0 1860100 -125.0728 -125.0728 4.6525093 5.8745013 26.532028 -18.449002 -125.0728 0 1860200 -125.07294 -125.07294 1.420412 -3.128745 4.7992362 2.5907447 -125.07294 0 1860300 -125.07295 -125.07295 0.06189896 0.050456126 0.035519028 0.099721727 -125.07295 0 1860400 -125.07295 -125.07295 -0.44537615 -0.37495871 -0.65239644 -0.30877331 -125.07295 0 1860500 -125.07295 -125.07295 -0.10154602 -0.027094856 -0.10405624 -0.17348698 -125.07295 0 1860600 -125.07295 -125.07295 -0.028493838 -0.0027206342 -0.064532503 -0.018228376 -125.07295 0 1860700 -125.07295 -125.07295 -0.0042376551 -0.0082902147 -0.0014650996 -0.0029576509 -125.07295 0 1860715 -125.07295 -125.07295 0.0052211398 -0.0029961898 -0.0052066908 0.0238663 -125.07295 0 Loop time of 1.48101 on 1 procs for 663 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 = -125.069821918 -125.072950345 -125.072950345 Force two-norm initial, final = 0.818385 6.26064e-05 Force max component initial, final = 0.799187 5.90769e-05 Final line search alpha, max atom move = 1 5.90769e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 72.61 Neigh | 0.17993 | 0.17993 | 0.17993 | 0.0 | 12.15 Comm | 0.048538 | 0.048538 | 0.048538 | 0.0 | 3.28 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1762 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860715 -125.03792 -125.03792 74.097446 -24.894156 1.2660135 245.92048 -125.03792 0 1860800 -125.03976 -125.03976 -2.371988 -8.3850934 -1.9990111 3.2681404 -125.03976 0 1860900 -125.03979 -125.03979 0.76241723 1.2337156 0.053532325 1.0000038 -125.03979 0 1861000 -125.03979 -125.03979 0.71752692 0.76260577 1.4044638 -0.014488858 -125.03979 0 1861100 -125.03979 -125.03979 -0.0065167861 -0.0099325546 0.01183047 -0.021448274 -125.03979 0 1861200 -125.03979 -125.03979 -0.0013268757 -0.0019641295 0.00085300968 -0.0028695072 -125.03979 0 1861300 -125.03979 -125.03979 -0.0013584338 0.00028704262 -0.002027732 -0.0023346121 -125.03979 0 1861400 -125.03979 -125.03979 -0.00017859548 9.7775058e-05 -0.00048375944 -0.00014980204 -125.03979 0 1861500 -125.03979 -125.03979 -2.5161611e-05 -2.5050068e-05 -2.96894e-05 -2.0745366e-05 -125.03979 0 1861600 -125.03979 -125.03979 -2.1486772e-07 -1.7012168e-07 -2.3748905e-07 -2.3699244e-07 -125.03979 0 1861667 -125.03979 -125.03979 2.2562015e-09 1.9874288e-09 4.9489974e-09 -1.6782169e-10 -125.03979 0 Loop time of 3.0429 on 1 procs for 952 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 = -125.037922912 -125.039790565 -125.039790565 Force two-norm initial, final = 0.624913 1.33131e-11 Force max component initial, final = 0.608933 1.22572e-11 Final line search alpha, max atom move = 1 1.22572e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3499 | 2.3499 | 2.3499 | 0.0 | 77.23 Neigh | 0.26191 | 0.26191 | 0.26191 | 0.0 | 8.61 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 4.24 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.010067 | 0.010067 | 0.010067 | 0.0 | 0.33 Other | | 0.2919 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861667 -125.01505 -125.01505 54.724048 -15.481231 1.8751612 177.77821 -125.01505 0 1861700 -125.01594 -125.01594 1.0246107 -2.1378411 0.12473867 5.0869345 -125.01594 0 1861800 -125.01603 -125.01603 -0.003255082 0.18285772 -0.0059054036 -0.18671756 -125.01603 0 1861900 -125.01603 -125.01603 -0.044717015 -0.13958465 -0.073003286 0.078436891 -125.01603 0 1862000 -125.01603 -125.01603 0.27671736 0.39783416 0.14731856 0.28499937 -125.01603 0 1862100 -125.01603 -125.01603 0.051011128 -0.0093596702 0.11979719 0.042595863 -125.01603 0 1862200 -125.01603 -125.01603 0.035101752 0.087003404 -0.0050933423 0.023395195 -125.01603 0 1862300 -125.01603 -125.01603 0.011040569 -0.0057255236 0.023758407 0.015088825 -125.01603 0 1862400 -125.01603 -125.01603 -0.00067736136 -0.00068264851 -0.00061881889 -0.00073061669 -125.01603 0 1862500 -125.01603 -125.01603 -6.7553597e-05 0.00022214434 -0.00020734454 -0.00021746059 -125.01603 0 1862600 -125.01603 -125.01603 -1.1003704e-07 -8.188325e-07 -6.5541734e-07 1.1441387e-06 -125.01603 0 1862700 -125.01603 -125.01603 -1.0401039e-09 -1.0932879e-08 1.0664986e-08 -2.8524187e-09 -125.01603 0 1862749 -125.01603 -125.01603 -5.0817399e-10 -1.7245272e-09 -1.8076452e-09 2.0076504e-09 -125.01603 0 Loop time of 3.17856 on 1 procs for 1082 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 = -125.015051475 -125.016030354 -125.016030354 Force two-norm initial, final = 0.451071 1.62665e-11 Force max component initial, final = 0.440315 4.9725e-12 Final line search alpha, max atom move = 1 4.9725e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5619 | 2.5619 | 2.5619 | 0.0 | 80.60 Neigh | 0.12329 | 0.12329 | 0.12329 | 0.0 | 3.88 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 5.46 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.07 Other | | 0.3172 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1862749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862749 -125.00087 -125.00087 33.550491 -11.171577 1.8191532 110.0039 -125.00087 0 1862800 -125.00123 -125.00123 -1.3678237 -0.77186214 -2.912159 -0.41945006 -125.00123 0 1862900 -125.00124 -125.00124 0.3472508 0.23070842 -1.3686019 2.1796458 -125.00124 0 1863000 -125.00125 -125.00125 0.036674654 0.27616527 -0.12934421 -0.0367971 -125.00125 0 1863100 -125.00125 -125.00125 0.0090053339 0.015512648 0.0064158289 0.0050875244 -125.00125 0 1863200 -125.00125 -125.00125 3.1890304e-05 0.0001002103 9.948262e-05 -0.00010402201 -125.00125 0 1863232 -125.00125 -125.00125 2.4047708e-06 1.2059864e-05 -2.5204155e-05 2.0358604e-05 -125.00125 0 Loop time of 1.14065 on 1 procs for 483 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.000865357 -125.001245497 -125.001245497 Force two-norm initial, final = 0.279468 1.20635e-07 Force max component initial, final = 0.272505 6.24433e-08 Final line search alpha, max atom move = 1 6.24433e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96426 | 0.96426 | 0.96426 | 0.0 | 84.54 Neigh | 0.045365 | 0.045365 | 0.045365 | 0.0 | 3.98 Comm | 0.028604 | 0.028604 | 0.028604 | 0.0 | 2.51 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.1017 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1863232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863232 -124.99521 -124.99521 13.5899 -3.5591879 1.3931394 42.935748 -124.99521 0 1863300 -124.99527 -124.99527 0.3314978 0.36324582 0.55517414 0.076073433 -124.99527 0 1863400 -124.99527 -124.99527 0.55285411 0.11921493 0.76932257 0.77002483 -124.99527 0 1863500 -124.99527 -124.99527 0.12337739 0.03306447 0.086095293 0.25097241 -124.99527 0 1863600 -124.99527 -124.99527 -0.046080137 0.050330292 -0.12936436 -0.059206343 -124.99527 0 1863700 -124.99527 -124.99527 -0.020718917 -0.011932187 0.10665426 -0.15687883 -124.99527 0 1863800 -124.99527 -124.99527 0.044974741 0.059832301 0.027568977 0.047522946 -124.99527 0 1863900 -124.99527 -124.99527 0.0011118085 0.014692911 -0.0050914446 -0.0062660412 -124.99527 0 1864000 -124.99527 -124.99527 -9.7888267e-05 -7.7643114e-05 -0.00010348018 -0.00011254151 -124.99527 0 1864100 -124.99527 -124.99527 -1.0767894e-07 -1.5993337e-06 1.3369236e-06 -6.0626765e-08 -124.99527 0 1864200 -124.99527 -124.99527 1.0242738e-07 7.5963212e-08 2.1108199e-08 2.1021072e-07 -124.99527 0 1864258 -124.99527 -124.99527 7.4321426e-10 7.4026733e-10 1.4083409e-09 8.103453e-11 -124.99527 0 Loop time of 2.91167 on 1 procs for 1026 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 = -124.995213179 -124.995274535 -124.995274535 Force two-norm initial, final = 0.109065 8.86041e-12 Force max component initial, final = 0.106375 3.48936e-12 Final line search alpha, max atom move = 1 3.48936e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5098 | 2.5098 | 2.5098 | 0.0 | 86.20 Neigh | 0.054673 | 0.054673 | 0.054673 | 0.0 | 1.88 Comm | 0.095901 | 0.095901 | 0.095901 | 0.0 | 3.29 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.04 Other | | 0.2499 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1864258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864258 -124.99804 -124.99804 -4.0957203 4.709821 0.44173389 -17.438716 -124.99804 0 1864300 -124.99806 -124.99806 -0.039494877 0.32980336 -0.27131714 -0.17697085 -124.99806 0 1864400 -124.99806 -124.99806 -0.0041884912 0.045453502 -0.35609531 0.29807634 -124.99806 0 1864500 -124.99806 -124.99806 0.25892871 0.2880614 0.29476647 0.19395825 -124.99806 0 1864600 -124.99806 -124.99806 -0.10678859 -0.18983829 0.060719106 -0.19124657 -124.99806 0 1864700 -124.99806 -124.99806 0.0004718489 0.00037218306 0.00063958634 0.00040377732 -124.99806 0 1864800 -124.99806 -124.99806 0.00011941869 0.00021893529 -3.0333725e-05 0.0001696545 -124.99806 0 1864900 -124.99806 -124.99806 1.7432034e-05 1.442908e-05 6.9796782e-06 3.0887343e-05 -124.99806 0 1865000 -124.99806 -124.99806 1.5860926e-09 -2.6656011e-09 -2.9242791e-09 1.0348158e-08 -124.99806 0 1865012 -124.99806 -124.99806 -1.6660404e-08 2.6952674e-08 1.618966e-09 -7.8552853e-08 -124.99806 0 Loop time of 1.7636 on 1 procs for 754 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 = -124.998044424 -124.998055968 -124.998055968 Force two-norm initial, final = 0.0458134 2.06141e-10 Force max component initial, final = 0.043207 1.94627e-10 Final line search alpha, max atom move = 1 1.94627e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 83.93 Neigh | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.62 Comm | 0.080541 | 0.080541 | 0.080541 | 0.0 | 4.57 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.1908 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1865012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865012 -125.00933 -125.00933 -26.189428 6.0174475 -2.2654111 -82.320319 -125.00933 0 1865100 -125.00955 -125.00955 0.20063898 0.095803758 0.15791287 0.34820031 -125.00955 0 1865200 -125.00955 -125.00955 -0.1378669 -0.052364214 -0.074772121 -0.28646435 -125.00955 0 1865300 -125.00955 -125.00955 -0.039701527 0.0045285683 -0.07164048 -0.051992668 -125.00955 0 1865400 -125.00955 -125.00955 0.0027327752 0.0081912734 -0.039658338 0.03966539 -125.00955 0 1865500 -125.00955 -125.00955 -0.004620216 -0.0026496543 -0.0062580942 -0.0049528993 -125.00955 0 1865600 -125.00955 -125.00955 0.00010950687 2.8707785e-05 0.00021761511 8.2197714e-05 -125.00955 0 1865700 -125.00955 -125.00955 -2.6006504e-08 1.433089e-08 -1.6592172e-06 1.5668668e-06 -125.00955 0 1865800 -125.00955 -125.00955 -9.549741e-10 1.4880869e-08 1.9624688e-08 -3.7370479e-08 -125.00955 0 1865900 -125.00955 -125.00955 3.6991863e-09 7.1158356e-09 1.3430073e-09 2.6387159e-09 -125.00955 0 1865907 -125.00955 -125.00955 -1.5682769e-09 -1.3782518e-09 -1.4685981e-09 -1.8579807e-09 -125.00955 0 Loop time of 2.27568 on 1 procs for 895 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 = -125.009329552 -125.009553768 -125.009553768 Force two-norm initial, final = 0.208689 1.0103e-11 Force max component initial, final = 0.203958 4.60333e-12 Final line search alpha, max atom move = 1 4.60333e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9131 | 1.9131 | 1.9131 | 0.0 | 84.07 Neigh | 0.099105 | 0.099105 | 0.099105 | 0.0 | 4.35 Comm | 0.069565 | 0.069565 | 0.069565 | 0.0 | 3.06 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.05 Other | | 0.1925 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1865907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865907 -125.02922 -125.02922 -43.891499 13.585119 -2.2310948 -143.02852 -125.02922 0 1866000 -125.02989 -125.02989 -4.794232 3.8302649 -12.049368 -6.1635925 -125.02989 0 1866100 -125.02991 -125.02991 0.71460386 1.2051486 1.2870753 -0.34841238 -125.02991 0 1866200 -125.02991 -125.02991 -0.059498342 0.10684411 -0.20431281 -0.081026319 -125.02991 0 1866300 -125.02991 -125.02991 0.0018939247 0.0009169496 0.0014650998 0.0032997247 -125.02991 0 1866400 -125.02991 -125.02991 3.8657517e-05 -6.475137e-05 3.2349206e-05 0.00014837472 -125.02991 0 1866500 -125.02991 -125.02991 1.0194211e-05 2.11833e-05 -1.0451308e-05 1.9850641e-05 -125.02991 0 1866535 -125.02991 -125.02991 -3.5137889e-08 1.0491488e-06 4.7031652e-06 -5.8577277e-06 -125.02991 0 Loop time of 2.07979 on 1 procs for 628 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.029223029 -125.029913756 -125.029913756 Force two-norm initial, final = 0.363143 1.88119e-08 Force max component initial, final = 0.354335 1.45117e-08 Final line search alpha, max atom move = 1 1.45117e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 70.26 Neigh | 0.27495 | 0.27495 | 0.27495 | 0.0 | 13.22 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 4.99 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.2389 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866535 -125.05805 -125.05805 -62.333162 16.826437 -1.3634529 -202.46247 -125.05805 0 1866600 -125.05941 -125.05941 -3.5248967 -5.7259053 -1.6417631 -3.2070216 -125.05941 0 1866700 -125.05947 -125.05947 -0.053741276 -0.0035640999 -0.24087943 0.083219699 -125.05947 0 1866800 -125.05947 -125.05947 -0.011929148 -0.041083255 -0.013732199 0.019028008 -125.05947 0 1866900 -125.05947 -125.05947 0.0020077139 -0.017063386 -0.037015489 0.060102017 -125.05947 0 1867000 -125.05947 -125.05947 0.00012191383 0.00010079412 0.00012239128 0.0001425561 -125.05947 0 1867100 -125.05947 -125.05947 2.1252737e-07 2.6820318e-07 5.1032026e-07 -1.4094133e-07 -125.05947 0 1867200 -125.05947 -125.05947 1.1266004e-07 1.1595729e-07 1.0855746e-07 1.1346538e-07 -125.05947 0 1867300 -125.05947 -125.05947 -5.132613e-09 -6.3234812e-09 1.5045607e-09 -1.0578919e-08 -125.05947 0 1867337 -125.05947 -125.05947 1.577813e-09 7.2311783e-10 2.453765e-10 3.7649447e-09 -125.05947 0 Loop time of 2.05271 on 1 procs for 802 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 = -125.058050384 -125.059466613 -125.059466613 Force two-norm initial, final = 0.513519 1.1797e-11 Force max component initial, final = 0.501494 9.32564e-12 Final line search alpha, max atom move = 1 9.32564e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5388 | 1.5388 | 1.5388 | 0.0 | 74.96 Neigh | 0.14837 | 0.14837 | 0.14837 | 0.0 | 7.23 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 4.91 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.2637 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 82 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 : 1867337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867337 -125.09621 -125.09621 -81.591794 20.572543 -4.6301594 -260.71777 -125.09621 0 1867400 -125.09852 -125.09852 11.920104 -16.820273 10.427035 42.153549 -125.09852 0 1867500 -125.09862 -125.09862 1.6055079 1.244806 2.5950082 0.97670931 -125.09862 0 1867600 -125.09862 -125.09862 0.34833868 0.2176245 0.24933163 0.57805992 -125.09862 0 1867700 -125.09862 -125.09862 0.016576399 0.044812341 0.013886448 -0.0089695918 -125.09862 0 1867800 -125.09862 -125.09862 0.037494882 0.033848275 0.19482151 -0.11618514 -125.09862 0 1867900 -125.09862 -125.09862 0.00098009277 0.0008089121 -0.0088647776 0.010996144 -125.09862 0 1868000 -125.09862 -125.09862 -7.8467445e-05 -6.5427798e-05 0.00020235857 -0.00037233311 -125.09862 0 1868100 -125.09862 -125.09862 1.2911262e-06 1.1223559e-05 1.5293544e-05 -2.2643724e-05 -125.09862 0 1868200 -125.09862 -125.09862 -9.3766717e-09 -8.548841e-08 1.0893494e-08 4.64649e-08 -125.09862 0 1868210 -125.09862 -125.09862 3.3368932e-10 4.8212025e-09 -1.7828293e-09 -2.0373053e-09 -125.09862 0 Loop time of 2.39768 on 1 procs for 873 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 = -125.096207272 -125.098622967 -125.098622967 Force two-norm initial, final = 0.661208 3.11668e-11 Force max component initial, final = 0.645641 1.19352e-11 Final line search alpha, max atom move = 1 1.19352e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7464 | 1.7464 | 1.7464 | 0.0 | 72.84 Neigh | 0.37114 | 0.37114 | 0.37114 | 0.0 | 15.48 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 4.49 Output | 0.013403 | 0.013403 | 0.013403 | 0.0 | 0.56 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.04 Other | | 0.158 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 189 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868210 -125.14418 -125.14418 -100.07743 22.428609 -4.5684989 -318.09239 -125.14418 0 1868300 -125.14778 -125.14778 34.978787 43.64076 42.17708 19.118522 -125.14778 0 1868400 -125.14785 -125.14785 0.7006201 -0.46495348 -0.47178235 3.0385961 -125.14785 0 1868500 -125.14785 -125.14785 0.85318293 0.76241315 1.3412602 0.45587545 -125.14785 0 1868600 -125.14785 -125.14785 0.30053444 0.17096724 -0.0035768638 0.73421294 -125.14785 0 1868700 -125.14785 -125.14785 0.015340739 0.061501365 -0.0056812682 -0.0097978811 -125.14785 0 1868800 -125.14785 -125.14785 0.046054297 0.077995887 0.069926402 -0.0097593971 -125.14785 0 1868900 -125.14785 -125.14785 0.0051432511 -0.043069089 0.02256145 0.035937393 -125.14785 0 1869000 -125.14785 -125.14785 -8.5160449e-05 -0.0004624479 0.00023423824 -2.7271685e-05 -125.14785 0 1869100 -125.14785 -125.14785 7.7981701e-07 8.0887386e-07 7.8508185e-07 7.4549533e-07 -125.14785 0 1869200 -125.14785 -125.14785 -2.3336173e-08 -1.7896046e-08 -2.8735154e-08 -2.3377318e-08 -125.14785 0 1869300 -125.14785 -125.14785 -1.8168728e-09 -4.3321638e-10 -1.928928e-09 -3.0884742e-09 -125.14785 0 1869312 -125.14785 -125.14785 -3.5769215e-09 -4.3357902e-09 -4.7331945e-09 -1.6617797e-09 -125.14785 0 Loop time of 2.86509 on 1 procs for 1102 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.144183747 -125.147849457 -125.147849457 Force two-norm initial, final = 0.806199 1.77329e-11 Force max component initial, final = 0.787483 1.17138e-11 Final line search alpha, max atom move = 1 1.17138e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1997 | 2.1997 | 2.1997 | 0.0 | 76.77 Neigh | 0.28515 | 0.28515 | 0.28515 | 0.0 | 9.95 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 5.13 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.04 Other | | 0.2318 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 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 : 1869312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869312 -125.20237 -125.20237 -119.62327 21.416532 -4.6673907 -375.61895 -125.20237 0 1869400 -125.20749 -125.20749 -14.363606 8.5151916 -46.13413 -5.4718801 -125.20749 0 1869500 -125.20756 -125.20756 0.053279456 0.1383415 0.080600972 -0.059104107 -125.20756 0 1869600 -125.20756 -125.20756 0.025349871 0.13150174 0.17632486 -0.23177698 -125.20756 0 1869700 -125.20756 -125.20756 -0.02753073 -0.077746194 0.072589396 -0.077435392 -125.20756 0 1869800 -125.20756 -125.20756 -0.02124805 -0.0087864463 -0.033938614 -0.021019091 -125.20756 0 1869900 -125.20756 -125.20756 -0.0010035608 -0.0034914481 -0.0051441198 0.0056248854 -125.20756 0 1869947 -125.20756 -125.20756 0.0034064273 0.018258011 -0.0014706053 -0.0065681239 -125.20756 0 Loop time of 1.62262 on 1 procs for 635 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.202365348 -125.20755754 -125.20755754 Force two-norm initial, final = 0.951004 4.90547e-05 Force max component initial, final = 0.929554 4.51615e-05 Final line search alpha, max atom move = 1 4.51615e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 77.72 Neigh | 0.14316 | 0.14316 | 0.14316 | 0.0 | 8.82 Comm | 0.069796 | 0.069796 | 0.069796 | 0.0 | 4.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.1476 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48596 ave 48596 max 48596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48596 Ave neighs/atom = 418.931 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869947 -125.27106 -125.27106 -138.66223 18.579536 -5.9679275 -428.59828 -125.27106 0 1870000 -125.27757 -125.27757 16.943865 12.406213 10.27392 28.151461 -125.27757 0 1870100 -125.27796 -125.27796 -1.0370541 0.0868922 -3.0075363 -0.19051812 -125.27796 0 1870200 -125.27797 -125.27797 -0.3800524 -0.79922048 0.69315222 -1.0340889 -125.27797 0 1870300 -125.27797 -125.27797 2.5263863 2.0449703 1.0448217 4.4893667 -125.27797 0 1870400 -125.27797 -125.27797 -0.18342368 -0.059986945 -0.16713281 -0.32315129 -125.27797 0 1870500 -125.27797 -125.27797 -0.04453204 -0.076931786 -0.1104802 0.053815865 -125.27797 0 1870600 -125.27797 -125.27797 0.060111044 0.056190231 0.06101554 0.063127363 -125.27797 0 1870700 -125.27797 -125.27797 0.028515644 0.02725065 0.026615939 0.031680342 -125.27797 0 1870800 -125.27797 -125.27797 -1.4429938e-05 0.00021955058 -0.0002930239 3.0183505e-05 -125.27797 0 1870900 -125.27797 -125.27797 -1.0467827e-07 -6.6504059e-08 -2.4057292e-07 -6.9578344e-09 -125.27797 0 1871000 -125.27797 -125.27797 -5.5829024e-08 -2.0156617e-08 -9.0967039e-08 -5.6363417e-08 -125.27797 0 1871100 -125.27797 -125.27797 -3.5814623e-10 7.2673562e-10 -1.855151e-10 -1.6156592e-09 -125.27797 0 1871171 -125.27797 -125.27797 -4.7656392e-10 -1.5297999e-09 -2.306367e-10 3.307448e-10 -125.27797 0 Loop time of 3.68933 on 1 procs for 1224 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 = -125.271055168 -125.277971364 -125.277971364 Force two-norm initial, final = 1.08443 4.44294e-12 Force max component initial, final = 1.0602 3.78203e-12 Final line search alpha, max atom move = 1 3.78203e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9556 | 2.9556 | 2.9556 | 0.0 | 80.11 Neigh | 0.23098 | 0.23098 | 0.23098 | 0.0 | 6.26 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 3.66 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.04 Other | | 0.3661 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48642 ave 48642 max 48642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48642 Ave neighs/atom = 419.328 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871171 -125.35021 -125.35021 -155.62783 13.23765 -2.0802584 -478.04087 -125.35021 0 1871200 -125.35781 -125.35781 -20.080234 20.133952 -72.790943 -7.5837101 -125.35781 0 1871300 -125.35887 -125.35887 -1.8200981 -3.9523759 -0.52455295 -0.98336546 -125.35887 0 1871400 -125.35892 -125.35892 0.32675501 0.62518908 0.36647713 -0.011401198 -125.35892 0 1871500 -125.35892 -125.35892 0.26585085 -0.27314419 0.51739798 0.55329875 -125.35892 0 1871600 -125.35892 -125.35892 -0.0013495234 -0.0031128371 -0.023332296 0.022396563 -125.35892 0 1871700 -125.35892 -125.35892 -0.00062851836 -0.011608028 0.001801285 0.0079211875 -125.35892 0 1871800 -125.35892 -125.35892 3.9396113e-05 -9.318201e-06 -0.00033462098 0.00046212752 -125.35892 0 1871900 -125.35892 -125.35892 4.0354027e-05 -0.00023417836 -0.00030455435 0.00065979479 -125.35892 0 1871986 -125.35892 -125.35892 -9.3311831e-09 2.7655549e-09 -9.0254664e-09 -2.1733638e-08 -125.35892 0 Loop time of 2.61156 on 1 procs for 815 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 = -125.350209415 -125.35892324 -125.35892324 Force two-norm initial, final = 1.2085 6.42294e-11 Force max component initial, final = 1.18191 5.37358e-11 Final line search alpha, max atom move = 1 5.37358e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8257 | 1.8257 | 1.8257 | 0.0 | 69.91 Neigh | 0.3112 | 0.3112 | 0.3112 | 0.0 | 11.92 Comm | 0.16655 | 0.16655 | 0.16655 | 0.0 | 6.38 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.04 Other | | 0.307 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871986 -125.43877 -125.43877 -168.82789 4.0923153 0.32746352 -510.90343 -125.43877 0 1872000 -125.44738 -125.44738 -4.0327331 -2.7209319 148.91281 -158.29008 -125.44738 0 1872100 -125.44896 -125.44896 -2.6580167 3.7278515 -8.4176648 -3.2842367 -125.44896 0 1872200 -125.44907 -125.44907 -0.19846083 -0.066610075 0.095096048 -0.62386847 -125.44907 0 1872300 -125.44907 -125.44907 0.98348991 1.0068294 0.70423733 1.239403 -125.44907 0 1872400 -125.44907 -125.44907 0.0095071204 -0.012460427 0.010192089 0.030789699 -125.44907 0 1872500 -125.44907 -125.44907 -0.00093871828 -0.00070666886 0.0015974005 -0.0037068865 -125.44907 0 1872600 -125.44907 -125.44907 -2.1702212e-06 -7.89672e-06 -1.4188069e-06 2.8048634e-06 -125.44907 0 1872700 -125.44907 -125.44907 3.3812417e-07 9.2710459e-06 -5.8540438e-06 -2.4026296e-06 -125.44907 0 1872800 -125.44907 -125.44907 -1.0997707e-09 1.4834825e-09 -3.7811976e-09 -1.0015971e-09 -125.44907 0 1872805 -125.44907 -125.44907 3.3493076e-08 4.3697894e-08 1.6905022e-08 3.9876312e-08 -125.44907 0 Loop time of 1.84 on 1 procs for 819 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 = -125.438770836 -125.449067473 -125.449067473 Force two-norm initial, final = 1.29151 1.5305e-10 Force max component initial, final = 1.26246 1.07904e-10 Final line search alpha, max atom move = 1 1.07904e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 68.86 Neigh | 0.32489 | 0.32489 | 0.32489 | 0.0 | 17.66 Comm | 0.079346 | 0.079346 | 0.079346 | 0.0 | 4.31 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.07 Other | | 0.1673 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872805 -125.53397 -125.53397 -176.32327 -11.722386 8.3013391 -525.54875 -125.53397 0 1872900 -125.54502 -125.54502 4.3944754 -1.794443 12.20567 2.7721993 -125.54502 0 1873000 -125.54512 -125.54512 0.93899401 1.0663726 -0.84981193 2.6004214 -125.54512 0 1873100 -125.54512 -125.54512 -0.078080582 -0.20156483 -0.28499117 0.25231425 -125.54512 0 1873200 -125.54513 -125.54513 -0.014157971 0.021909158 -0.032715683 -0.031667388 -125.54513 0 1873300 -125.54513 -125.54513 -0.042540323 -0.072016606 -0.055274112 -0.00033025236 -125.54513 0 1873400 -125.54513 -125.54513 -0.044042517 0.064663337 -0.066884034 -0.12990685 -125.54513 0 1873500 -125.54513 -125.54513 -0.074428734 -0.010053928 0.027262849 -0.24049512 -125.54513 0 1873600 -125.54513 -125.54513 -0.061727856 -0.037099971 0.063044818 -0.21112842 -125.54513 0 1873700 -125.54513 -125.54513 -0.0061454229 -0.0076053365 0.0081572903 -0.018988223 -125.54513 0 1873800 -125.54513 -125.54513 -0.0070886887 -0.012426878 -0.0059572471 -0.0028819412 -125.54513 0 1873817 -125.54513 -125.54513 0.0013328526 0.0044152143 0.002812501 -0.0032291575 -125.54513 0 Loop time of 2.15051 on 1 procs for 1012 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 = -125.533966476 -125.545125337 -125.545125337 Force two-norm initial, final = 1.32932 1.60544e-05 Force max component initial, final = 1.29789 1.08961e-05 Final line search alpha, max atom move = 1 1.08961e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 77.69 Neigh | 0.17996 | 0.17996 | 0.17996 | 0.0 | 8.37 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 3.28 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.06 Other | | 0.2278 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48680 ave 48680 max 48680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48680 Ave neighs/atom = 419.655 Neighbor list builds = 126 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 : 1873817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873817 -125.63025 -125.63025 -175.44772 -32.469687 17.736315 -511.60978 -125.63025 0 1873900 -125.64078 -125.64078 -6.7583209 -36.49863 11.873493 4.3501746 -125.64078 0 1874000 -125.64099 -125.64099 -0.38353704 -0.73864129 -0.77687624 0.36490641 -125.64099 0 1874100 -125.64101 -125.64101 0.06800329 0.2149886 0.18564693 -0.19662566 -125.64101 0 1874200 -125.64101 -125.64101 0.098633274 0.072907175 0.12743274 0.095559912 -125.64101 0 1874300 -125.64101 -125.64101 -0.088702827 -0.15308523 -0.10083547 -0.012187779 -125.64101 0 1874400 -125.64101 -125.64101 0.0026932961 0.0087789517 0.00050739134 -0.0012064548 -125.64101 0 1874500 -125.64101 -125.64101 -0.0012473986 -0.0047136596 -0.0010002595 0.0019717234 -125.64101 0 1874600 -125.64101 -125.64101 -0.00016514429 -0.00016586848 -0.00015277792 -0.00017678648 -125.64101 0 1874700 -125.64101 -125.64101 -2.0406344e-06 -3.52339e-06 -2.1761475e-06 -4.2236582e-07 -125.64101 0 1874800 -125.64101 -125.64101 -1.0423681e-07 -1.0229215e-07 -5.8108336e-08 -1.5230993e-07 -125.64101 0 1874867 -125.64101 -125.64101 7.6787098e-10 -3.6563076e-09 -7.7755052e-09 1.3735426e-08 -125.64101 0 Loop time of 3.36039 on 1 procs for 1050 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 = -125.630253375 -125.641006948 -125.641006948 Force two-norm initial, final = 1.29703 4.55208e-11 Force max component initial, final = 1.26273 3.3904e-11 Final line search alpha, max atom move = 1 3.3904e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.432 | 2.432 | 2.432 | 0.0 | 72.37 Neigh | 0.39244 | 0.39244 | 0.39244 | 0.0 | 11.68 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 3.84 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.04 Other | | 0.4056 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48696 ave 48696 max 48696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48696 Ave neighs/atom = 419.793 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874867 -125.71877 -125.71877 -159.76997 -56.286734 33.702613 -456.72578 -125.71877 0 1874900 -125.7264 -125.7264 -25.116921 -46.785368 -18.104922 -10.460472 -125.7264 0 1875000 -125.72725 -125.72725 1.4386281 0.99616879 3.5242404 -0.20452482 -125.72725 0 1875100 -125.72727 -125.72727 -0.15559167 0.8411496 -1.2530448 -0.054879841 -125.72727 0 1875200 -125.72728 -125.72728 0.47732047 0.011345794 0.1334986 1.287117 -125.72728 0 1875300 -125.72728 -125.72728 0.020056084 -0.043576293 -0.0093833574 0.1131279 -125.72728 0 1875400 -125.72728 -125.72728 0.037440807 0.044119674 -0.018570188 0.086772935 -125.72728 0 1875500 -125.72728 -125.72728 0.015904225 0.044077114 0.00043427858 0.0032012821 -125.72728 0 1875600 -125.72728 -125.72728 -0.0046730195 0.039553051 -0.016916489 -0.036655621 -125.72728 0 1875700 -125.72728 -125.72728 -0.00098156342 0.0050013438 -0.0069148235 -0.0010312106 -125.72728 0 1875800 -125.72728 -125.72728 -4.6232794e-05 -8.1147566e-05 9.0116849e-05 -0.00014766766 -125.72728 0 1875900 -125.72728 -125.72728 -0.00011177595 -0.00020081698 -0.00011547508 -1.9035782e-05 -125.72728 0 1876000 -125.72728 -125.72728 -7.0669534e-08 -4.7604935e-08 -1.5142186e-08 -1.4926148e-07 -125.72728 0 1876068 -125.72728 -125.72728 -2.9996818e-09 -2.6361929e-09 -7.8192091e-09 1.4563567e-09 -125.72728 0 Loop time of 3.4809 on 1 procs for 1201 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 = -125.71877033 -125.727276175 -125.727276175 Force two-norm initial, final = 1.16615 2.07523e-11 Force max component initial, final = 1.12663 1.92782e-11 Final line search alpha, max atom move = 1 1.92782e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7953 | 2.7953 | 2.7953 | 0.0 | 80.30 Neigh | 0.24377 | 0.24377 | 0.24377 | 0.0 | 7.00 Comm | 0.17362 | 0.17362 | 0.17362 | 0.0 | 4.99 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.04 Other | | 0.2666 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48688 ave 48688 max 48688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48688 Ave neighs/atom = 419.724 Neighbor list builds = 146 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 : 1876068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876068 -125.78731 -125.78731 -121.61672 -79.160233 54.343489 -340.03343 -125.78731 0 1876100 -125.79156 -125.79156 29.31231 11.885692 46.696639 29.354598 -125.79156 0 1876200 -125.79204 -125.79204 -0.73391566 -0.073184445 -2.9170626 0.78850008 -125.79204 0 1876300 -125.79205 -125.79205 0.20191712 0.73953451 -0.7362334 0.60245026 -125.79205 0 1876400 -125.79205 -125.79205 0.021033835 -0.05551348 0.051126216 0.067488768 -125.79205 0 1876500 -125.79205 -125.79205 0.00052291872 0.00062926587 0.0021884682 -0.0012489779 -125.79205 0 1876600 -125.79205 -125.79205 0.00062921328 0.0012727162 -0.0015874907 0.0022024143 -125.79205 0 1876700 -125.79205 -125.79205 7.0026819e-06 1.3349493e-06 3.6924546e-05 -1.7251449e-05 -125.79205 0 1876800 -125.79205 -125.79205 -1.3472348e-07 -1.5129842e-06 1.1199046e-06 -1.109087e-08 -125.79205 0 1876888 -125.79205 -125.79205 -9.7969384e-08 -7.9859006e-08 -1.6540635e-07 -4.8642797e-08 -125.79205 0 Loop time of 2.47942 on 1 procs for 820 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.787313527 -125.792047869 -125.792047869 Force two-norm initial, final = 0.892321 4.68497e-10 Force max component initial, final = 0.838381 4.07642e-10 Final line search alpha, max atom move = 1 4.07642e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 77.62 Neigh | 0.23244 | 0.23244 | 0.23244 | 0.0 | 9.37 Comm | 0.073152 | 0.073152 | 0.073152 | 0.0 | 2.95 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.04 Other | | 0.2481 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876888 -125.82431 -125.82431 -67.687602 -102.64861 79.493104 -179.9073 -125.82431 0 1876900 -125.82533 -125.82533 -73.242278 -9.2039154 -146.90751 -63.615407 -125.82533 0 1877000 -125.8256 -125.8256 -0.96133038 -1.8292507 -2.7625167 1.7077763 -125.8256 0 1877100 -125.82561 -125.82561 0.13946256 -0.19986115 -0.02049603 0.63874485 -125.82561 0 1877200 -125.82561 -125.82561 0.15356765 0.4257915 -0.015919292 0.050830724 -125.82561 0 1877300 -125.82561 -125.82561 -0.11625046 -0.035745878 -0.18199311 -0.13101238 -125.82561 0 1877400 -125.82561 -125.82561 0.058188954 0.052120735 0.040176831 0.082269296 -125.82561 0 1877500 -125.82561 -125.82561 0.0079135198 -0.0041883013 0.017461602 0.010467259 -125.82561 0 1877600 -125.82561 -125.82561 0.00065169512 0.0099342993 -0.0074183062 -0.00056090772 -125.82561 0 1877631 -125.82561 -125.82561 -3.5192801e-05 -0.0026482632 0.0030875937 -0.00054490884 -125.82561 0 Loop time of 2.31092 on 1 procs for 743 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.824309363 -125.825607684 -125.825607684 Force two-norm initial, final = 0.556316 1.02831e-05 Force max component initial, final = 0.443425 7.60748e-06 Final line search alpha, max atom move = 1 7.60748e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8196 | 1.8196 | 1.8196 | 0.0 | 78.74 Neigh | 0.13754 | 0.13754 | 0.13754 | 0.0 | 5.95 Comm | 0.072302 | 0.072302 | 0.072302 | 0.0 | 3.13 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.2804 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 420.483 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 : 1877631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877631 -125.82565 -125.82565 -5.8514962 -112.615 101.75065 -6.690138 -125.82565 0 1877700 -125.82571 -125.82571 0.12059236 -0.011366217 0.19884817 0.17429512 -125.82571 0 1877800 -125.82571 -125.82571 0.0036949391 -0.011268692 0.012590532 0.0097629771 -125.82571 0 1877900 -125.82571 -125.82571 -0.00013120355 -2.0054103e-05 -0.00033367112 -3.988542e-05 -125.82571 0 1878000 -125.82571 -125.82571 -7.1846555e-08 -5.3665801e-06 7.5969392e-06 -2.4458988e-06 -125.82571 0 1878100 -125.82571 -125.82571 -1.7557579e-08 -2.2821858e-08 -5.3926493e-09 -2.445823e-08 -125.82571 0 1878104 -125.82571 -125.82571 1.1661038e-09 -2.4909597e-10 -8.4416942e-09 1.2189101e-08 -125.82571 0 Loop time of 1.269 on 1 procs for 473 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 = -125.825653411 -125.82570741 -125.82570741 Force two-norm initial, final = 0.374383 3.88453e-11 Force max component initial, final = 0.277517 3.00374e-11 Final line search alpha, max atom move = 1 3.00374e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 84.93 Neigh | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.13 Comm | 0.079697 | 0.079697 | 0.079697 | 0.0 | 6.28 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.04 Other | | 0.1092 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48768 ave 48768 max 48768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48768 Ave neighs/atom = 420.414 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 : 1878104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878104 -125.79759 -125.79759 56.225464 -107.4974 116.23716 159.93663 -125.79759 0 1878200 -125.79855 -125.79855 2.5542872 0.32094212 7.8791886 -0.53726909 -125.79855 0 1878300 -125.79857 -125.79857 0.049911041 0.0059407585 0.12167916 0.022113209 -125.79857 0 1878400 -125.79857 -125.79857 1.1791117e-05 0.17125548 -0.23167778 0.060457668 -125.79857 0 1878500 -125.79857 -125.79857 0.010615181 0.0055788022 0.0020478071 0.024218933 -125.79857 0 1878600 -125.79857 -125.79857 0.0048992908 -0.00037431855 0.0081059411 0.00696625 -125.79857 0 1878700 -125.79857 -125.79857 -4.0122081e-05 0.00030060744 -1.511272e-05 -0.00040586096 -125.79857 0 1878800 -125.79857 -125.79857 -3.9271417e-09 1.1469512e-09 -2.0596369e-08 7.6679923e-09 -125.79857 0 1878845 -125.79857 -125.79857 2.6310232e-09 4.6579592e-09 1.2311082e-09 2.0040022e-09 -125.79857 0 Loop time of 2.13578 on 1 procs for 741 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 = -125.797591622 -125.798568465 -125.798568465 Force two-norm initial, final = 0.562058 1.59502e-11 Force max component initial, final = 0.394127 1.14827e-11 Final line search alpha, max atom move = 1 1.14827e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7421 | 1.7421 | 1.7421 | 0.0 | 81.57 Neigh | 0.1063 | 0.1063 | 0.1063 | 0.0 | 4.98 Comm | 0.087011 | 0.087011 | 0.087011 | 0.0 | 4.07 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.04 Other | | 0.1994 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 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 : 1878845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878845 -125.83743 -125.83743 -80.745064 -16.138715 -7.124715 -218.97176 -125.83743 0 1878900 -125.83924 -125.83924 1.6840745 1.0655569 1.7031793 2.2834872 -125.83924 0 1879000 -125.83931 -125.83931 -3.2977485 0.33489778 -9.2802167 -0.94792644 -125.83931 0 1879100 -125.83931 -125.83931 -0.19792324 -0.2416221 -0.10208763 -0.25005998 -125.83931 0 1879200 -125.83931 -125.83931 0.029473885 -0.062530927 -0.066284206 0.21723679 -125.83931 0 1879300 -125.83931 -125.83931 -0.0084850712 -0.0088423858 -0.011363187 -0.0052496404 -125.83931 0 1879400 -125.83931 -125.83931 -0.0010973315 -0.0044006107 -0.0024234068 0.0035320229 -125.83931 0 1879500 -125.83931 -125.83931 -0.00038025687 8.8486459e-05 -0.00062290478 -0.00060635228 -125.83931 0 1879600 -125.83931 -125.83931 3.5363335e-06 3.596731e-06 3.5044676e-06 3.5078019e-06 -125.83931 0 1879700 -125.83931 -125.83931 -2.5162859e-08 -2.6129175e-08 -2.2401447e-08 -2.6957954e-08 -125.83931 0 1879764 -125.83931 -125.83931 -1.8588299e-08 -6.3120598e-09 -2.1176787e-08 -2.8276049e-08 -125.83931 0 Loop time of 2.65477 on 1 procs for 919 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.837432855 -125.839311241 -125.839311241 Force two-norm initial, final = 0.555402 8.86719e-11 Force max component initial, final = 0.539681 6.96936e-11 Final line search alpha, max atom move = 1 6.96936e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0845 | 2.0845 | 2.0845 | 0.0 | 78.52 Neigh | 0.21657 | 0.21657 | 0.21657 | 0.0 | 8.16 Comm | 0.082153 | 0.082153 | 0.082153 | 0.0 | 3.09 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.2703 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 108 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 : 1879764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879764 -125.79938 -125.79938 78.468788 -109.62161 126.12201 218.90596 -125.79938 0 1879800 -125.80105 -125.80105 1.1633958 -19.560185 7.5839653 15.466407 -125.80105 0 1879900 -125.80117 -125.80117 -0.75327672 -3.3121495 1.9875002 -0.93518086 -125.80117 0 1880000 -125.80118 -125.80118 0.16611616 -0.11893057 1.1094062 -0.49212719 -125.80118 0 1880100 -125.80118 -125.80118 -0.29609613 -0.011841938 0.14223224 -1.0186787 -125.80118 0 1880200 -125.80118 -125.80118 0.040901497 0.035873452 0.0065471953 0.080283844 -125.80118 0 1880300 -125.80118 -125.80118 0.046303805 0.030219968 0.019616483 0.089074963 -125.80118 0 1880400 -125.80118 -125.80118 0.020766364 0.042491553 -0.044530571 0.064338111 -125.80118 0 1880500 -125.80118 -125.80118 0.076724444 0.11423084 0.030506103 0.085436394 -125.80118 0 1880600 -125.80118 -125.80118 0.00077677649 -0.0011282448 -0.0017643415 0.0052229158 -125.80118 0 1880700 -125.80118 -125.80118 0.01854407 0.015983964 0.030416897 0.0092313485 -125.80118 0 1880800 -125.80118 -125.80118 0.00318019 0.0028739573 -0.0038284424 0.010495055 -125.80118 0 1880835 -125.80118 -125.80118 -0.00031847967 -0.0061129571 -0.004679224 0.0098367421 -125.80118 0 Loop time of 3.10905 on 1 procs for 1071 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 = -125.799379888 -125.801181051 -125.801181051 Force two-norm initial, final = 0.690465 3.09799e-05 Force max component initial, final = 0.539403 2.42372e-05 Final line search alpha, max atom move = 1 2.42372e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4864 | 2.4864 | 2.4864 | 0.0 | 79.97 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 5.68 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 3.35 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.04 Other | | 0.3406 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 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 : 1880835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880835 -125.75181 -125.75181 102.0574 -92.929154 119.45204 279.6493 -125.75181 0 1880900 -125.75439 -125.75439 -1.8851686 -2.8707459 -0.0048340195 -2.7799259 -125.75439 0 1881000 -125.75451 -125.75451 0.33947461 2.1128832 -0.23543562 -0.85902379 -125.75451 0 1881100 -125.75451 -125.75451 0.12653278 0.10463208 0.15519921 0.11976705 -125.75451 0 1881200 -125.75451 -125.75451 -0.00015743856 0.00015068769 0.00033859329 -0.00096159667 -125.75451 0 1881300 -125.75451 -125.75451 -1.0576665e-06 -5.1878564e-05 4.5524699e-05 3.180865e-06 -125.75451 0 1881326 -125.75451 -125.75451 -8.4779988e-06 -1.1936802e-05 -1.9961253e-06 -1.1501069e-05 -125.75451 0 Loop time of 1.51297 on 1 procs for 491 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 = -125.751814435 -125.754512883 -125.754512883 Force two-norm initial, final = 0.79939 4.13917e-08 Force max component initial, final = 0.689214 2.94317e-08 Final line search alpha, max atom move = 1 2.94317e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 77.70 Neigh | 0.13527 | 0.13527 | 0.13527 | 0.0 | 8.94 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 3.76 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.04 Other | | 0.1446 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48764 ave 48764 max 48764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48764 Ave neighs/atom = 420.379 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 : 1881326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881326 -125.70495 -125.70495 102.74092 -77.235746 103.57721 281.8813 -125.70495 0 1881400 -125.70761 -125.70761 -4.2243101 -6.8433716 -7.7732696 1.943711 -125.70761 0 1881500 -125.70766 -125.70766 -0.36933013 -0.06306285 -0.48018129 -0.56474624 -125.70766 0 1881600 -125.70766 -125.70766 -0.21118456 -0.32938284 -0.28170747 -0.022463355 -125.70766 0 1881700 -125.70766 -125.70766 0.006490568 0.053694977 -0.00099381935 -0.033229454 -125.70766 0 1881800 -125.70766 -125.70766 -0.032929512 -0.021731812 -0.0071584547 -0.069898269 -125.70766 0 1881900 -125.70766 -125.70766 0.026032762 0.010285927 0.029253877 0.038558482 -125.70766 0 1882000 -125.70766 -125.70766 -0.021422035 -0.066639166 -0.020097781 0.02247084 -125.70766 0 1882100 -125.70766 -125.70766 -0.00024383703 0.00039921954 0.0005262239 -0.0016569545 -125.70766 0 1882118 -125.70766 -125.70766 -2.1183978e-05 -0.00035516966 0.00026650263 2.5115097e-05 -125.70766 0 Loop time of 2.2814 on 1 procs for 792 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704947042 -125.707658861 -125.707658861 Force two-norm initial, final = 0.780718 1.12523e-06 Force max component initial, final = 0.69489 8.75901e-07 Final line search alpha, max atom move = 1 8.75901e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7568 | 1.7568 | 1.7568 | 0.0 | 77.00 Neigh | 0.1378 | 0.1378 | 0.1378 | 0.0 | 6.04 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 5.12 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.2689 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 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 : 1882118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882118 -125.66378 -125.66378 90.005997 -62.299558 83.807096 248.51045 -125.66378 0 1882200 -125.66591 -125.66591 0.98973977 -0.35715499 2.0071018 1.3192725 -125.66591 0 1882300 -125.66593 -125.66593 -0.70882981 0.094656822 -1.3031648 -0.91798145 -125.66593 0 1882400 -125.66593 -125.66593 -0.25729915 -0.43761281 -0.016631052 -0.3176536 -125.66593 0 1882500 -125.66593 -125.66593 -0.0043858876 -0.0071706951 -0.0059756491 -1.1318586e-05 -125.66593 0 1882600 -125.66593 -125.66593 0.00092546428 3.370318e-05 0.00025799991 0.0024846898 -125.66593 0 1882700 -125.66593 -125.66593 3.2099342e-06 -5.8955299e-06 2.2113718e-05 -6.5883856e-06 -125.66593 0 1882800 -125.66593 -125.66593 -3.6406686e-06 -2.493884e-06 -3.6733935e-06 -4.7547284e-06 -125.66593 0 1882900 -125.66593 -125.66593 1.9317697e-07 1.5364748e-07 1.6020341e-07 2.6568e-07 -125.66593 0 1882906 -125.66593 -125.66593 -1.6858984e-11 -4.6043838e-09 -4.5403574e-09 9.0941643e-09 -125.66593 0 Loop time of 2.34002 on 1 procs for 788 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.663781344 -125.665929316 -125.665929316 Force two-norm initial, final = 0.679435 3.12435e-11 Force max component initial, final = 0.612783 2.24237e-11 Final line search alpha, max atom move = 1 2.24237e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 80.15 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 6.91 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 4.30 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.04 Other | | 0.2012 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 419.828 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 : 1882906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882906 -125.63108 -125.63108 73.811069 -43.464348 64.367337 200.53022 -125.63108 0 1883000 -125.63244 -125.63244 1.3585661 -0.14141802 2.8744219 1.3426943 -125.63244 0 1883100 -125.63247 -125.63247 -0.1478271 0.090108197 -0.81154309 0.27795358 -125.63247 0 1883200 -125.63247 -125.63247 -0.05445049 -0.00089778714 0.022228188 -0.18468187 -125.63247 0 1883300 -125.63247 -125.63247 0.5341832 0.50067822 0.62821896 0.47365242 -125.63247 0 1883400 -125.63247 -125.63247 -0.00080525983 -0.003707892 -0.0028029983 0.0040951108 -125.63247 0 1883500 -125.63247 -125.63247 0.00010171064 0.00071486084 -0.00030895591 -0.00010077302 -125.63247 0 1883600 -125.63247 -125.63247 -3.6186899e-06 1.8030997e-05 -3.9774936e-05 1.088787e-05 -125.63247 0 1883700 -125.63247 -125.63247 2.6215307e-10 -2.7241913e-09 -3.5793748e-09 7.0900253e-09 -125.63247 0 1883728 -125.63247 -125.63247 5.8216646e-09 6.1935943e-09 -8.6580824e-09 1.9929482e-08 -125.63247 0 Loop time of 2.42607 on 1 procs for 822 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.631081734 -125.632469417 -125.632469417 Force two-norm initial, final = 0.542185 5.84002e-11 Force max component initial, final = 0.494591 4.91532e-11 Final line search alpha, max atom move = 1 4.91532e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 81.19 Neigh | 0.18563 | 0.18563 | 0.18563 | 0.0 | 7.65 Comm | 0.078219 | 0.078219 | 0.078219 | 0.0 | 3.22 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.1914 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 Neighbor list builds = 103 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 : 1883728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883728 -125.60821 -125.60821 50.246944 -31.960549 42.531 140.17038 -125.60821 0 1883800 -125.60888 -125.60888 0.40884079 0.56209931 0.38498473 0.27943833 -125.60888 0 1883900 -125.6089 -125.6089 0.104287 -0.072909827 0.29099144 0.094779396 -125.6089 0 1884000 -125.6089 -125.6089 0.018553472 -0.22847549 0.13759347 0.14654244 -125.6089 0 1884100 -125.6089 -125.6089 -0.018388607 -0.032672883 -0.011931337 -0.010561601 -125.6089 0 1884200 -125.6089 -125.6089 -0.012213005 -0.018519689 -0.0016995665 -0.016419759 -125.6089 0 1884300 -125.6089 -125.6089 -0.0018026241 -0.0018931931 -0.0015449081 -0.0019697712 -125.6089 0 1884324 -125.6089 -125.6089 -0.0056163454 0.010893544 -0.011380541 -0.01636204 -125.6089 0 Loop time of 1.75602 on 1 procs for 596 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.608211799 -125.608898704 -125.608898704 Force two-norm initial, final = 0.378102 6.03685e-05 Force max component initial, final = 0.345786 4.03627e-05 Final line search alpha, max atom move = 1 4.03627e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3422 | 1.3422 | 1.3422 | 0.0 | 76.44 Neigh | 0.18878 | 0.18878 | 0.18878 | 0.0 | 10.75 Comm | 0.061692 | 0.061692 | 0.061692 | 0.0 | 3.51 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.04 Other | | 0.1625 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 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 : 1884324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884324 -125.59585 -125.59585 27.12504 -17.275325 22.381764 76.26868 -125.59585 0 1884400 -125.59605 -125.59605 2.4127566 5.2308608 0.73801243 1.2693967 -125.59605 0 1884500 -125.59605 -125.59605 -0.56752366 -1.6742846 -0.56345767 0.53517133 -125.59605 0 1884600 -125.59605 -125.59605 -0.24188585 -0.29530958 -0.43046538 0.00011740681 -125.59605 0 1884700 -125.59605 -125.59605 0.041212058 0.063608099 0.016306353 0.043721722 -125.59605 0 1884800 -125.59605 -125.59605 0.05425628 0.011873149 0.094219064 0.056676626 -125.59605 0 1884900 -125.59605 -125.59605 0.0083460014 0.025110612 -0.0043571012 0.0042844928 -125.59605 0 1885000 -125.59605 -125.59605 0.027751123 0.049692005 0.0017230464 0.031838317 -125.59605 0 1885100 -125.59605 -125.59605 5.6388536e-05 -0.0022784203 -0.0043606869 0.0068082728 -125.59605 0 1885200 -125.59605 -125.59605 -8.2991231e-06 2.1372772e-05 7.1636848e-06 -5.3433826e-05 -125.59605 0 1885300 -125.59605 -125.59605 -5.2699303e-08 -1.343891e-06 3.022784e-07 8.8351469e-07 -125.59605 0 1885334 -125.59605 -125.59605 -8.4994909e-08 -3.8238708e-07 -2.479422e-06 2.6068244e-06 -125.59605 0 Loop time of 2.94046 on 1 procs for 1010 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 = -125.595848646 -125.596054963 -125.596054963 Force two-norm initial, final = 0.205171 8.95179e-09 Force max component initial, final = 0.188173 6.43158e-09 Final line search alpha, max atom move = 1 6.43158e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3282 | 2.3282 | 2.3282 | 0.0 | 79.18 Neigh | 0.16723 | 0.16723 | 0.16723 | 0.0 | 5.69 Comm | 0.15082 | 0.15082 | 0.15082 | 0.0 | 5.13 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.04 Other | | 0.2928 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48780 ave 48780 max 48780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48780 Ave neighs/atom = 420.517 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885334 -125.59422 -125.59422 6.1627309 -1.6639978 6.5789698 13.573221 -125.59422 0 1885400 -125.59423 -125.59423 -0.091520657 -0.3472975 -0.23214251 0.30487803 -125.59423 0 1885500 -125.59423 -125.59423 0.0010256957 0.075881677 0.024645476 -0.097450065 -125.59423 0 1885600 -125.59423 -125.59423 0.023468839 0.0065735133 0.0054057421 0.058427262 -125.59423 0 1885700 -125.59423 -125.59423 0.0057225087 0.0050470931 0.0053898046 0.0067306284 -125.59423 0 1885787 -125.59423 -125.59423 0.0018361305 0.0018938156 0.0019428494 0.0016717265 -125.59423 0 Loop time of 1.26759 on 1 procs for 453 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 = -125.594223244 -125.594228801 -125.594228801 Force two-norm initial, final = 0.0380328 8.17476e-06 Force max component initial, final = 0.0334908 4.79388e-06 Final line search alpha, max atom move = 1 4.79388e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 85.28 Neigh | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.13 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 1.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.04 Other | | 0.1612 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 1885787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885787 -125.60337 -125.60337 -20.971122 8.2221182 -16.350565 -54.784919 -125.60337 0 1885800 -125.60346 -125.60346 -8.083265 -5.8496989 -17.955951 -0.44414505 -125.60346 0 1885900 -125.60347 -125.60347 0.67262393 0.67588597 0.97618717 0.36579867 -125.60347 0 1886000 -125.60347 -125.60347 0.041141228 0.15638454 0.12761069 -0.16057155 -125.60347 0 1886100 -125.60347 -125.60347 -0.0083017863 0.0087853722 -0.026284545 -0.0074061856 -125.60347 0 1886200 -125.60347 -125.60347 -0.0026613468 -0.0035250554 -0.0022665163 -0.0021924689 -125.60347 0 1886300 -125.60347 -125.60347 -2.5016656e-06 -4.4108796e-06 1.2621097e-06 -4.3562268e-06 -125.60347 0 1886389 -125.60347 -125.60347 2.5034052e-08 5.9570964e-08 -1.4040049e-08 2.9571241e-08 -125.60347 0 Loop time of 1.75762 on 1 procs for 602 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.603371811 -125.603474503 -125.603474503 Force two-norm initial, final = 0.145477 1.68298e-10 Force max component initial, final = 0.13518 1.46979e-10 Final line search alpha, max atom move = 1 1.46979e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 81.33 Neigh | 0.069991 | 0.069991 | 0.069991 | 0.0 | 3.98 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 6.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.04 Other | | 0.1483 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 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 : 1886389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886389 -125.62314 -125.62314 -40.019369 26.678816 -33.598084 -113.13884 -125.62314 0 1886400 -125.6235 -125.6235 50.962562 44.439766 81.217051 27.230868 -125.6235 0 1886500 -125.62361 -125.62361 -0.83874666 0.38146222 -1.0130512 -1.884651 -125.62361 0 1886600 -125.62361 -125.62361 0.085433749 0.16886138 0.24628504 -0.15884517 -125.62361 0 1886700 -125.62361 -125.62361 0.26328726 0.066861613 0.23023915 0.49276101 -125.62361 0 1886800 -125.62361 -125.62361 -0.0019368494 0.0049106945 -0.012424425 0.0017031823 -125.62361 0 1886900 -125.62361 -125.62361 3.009882e-06 -5.0677554e-06 2.2600942e-06 1.1837307e-05 -125.62361 0 1886996 -125.62361 -125.62361 -5.724174e-06 1.2366516e-05 -1.5752778e-05 -1.3786259e-05 -125.62361 0 Loop time of 1.84804 on 1 procs for 607 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 = -125.623140632 -125.623612087 -125.623612087 Force two-norm initial, final = 0.305064 6.00811e-08 Force max component initial, final = 0.279149 3.88632e-08 Final line search alpha, max atom move = 1 3.88632e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 78.27 Neigh | 0.20328 | 0.20328 | 0.20328 | 0.0 | 11.00 Comm | 0.063257 | 0.063257 | 0.063257 | 0.0 | 3.42 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.1342 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48812 ave 48812 max 48812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48812 Ave neighs/atom = 420.793 Neighbor list builds = 82 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 : 1886996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886996 -125.65295 -125.65295 -59.97836 39.582104 -51.635684 -167.8815 -125.65295 0 1887000 -125.65328 -125.65328 -52.91795 18.361879 73.790135 -250.90587 -125.65328 0 1887100 -125.654 -125.654 -2.0681458 2.4660515 -5.6182374 -3.0522516 -125.654 0 1887200 -125.65401 -125.65401 -0.095785631 -0.34316011 -0.015922914 0.071726127 -125.65401 0 1887300 -125.65402 -125.65402 -0.035046528 -0.24357303 0.045874969 0.09255848 -125.65402 0 1887400 -125.65402 -125.65402 -0.057862103 -0.071204756 -0.050597533 -0.05178402 -125.65402 0 1887500 -125.65402 -125.65402 -0.00049215756 -0.00045407041 -0.0003877287 -0.00063467358 -125.65402 0 1887600 -125.65402 -125.65402 -3.122598e-05 -3.9585541e-05 -2.1944765e-05 -3.2147633e-05 -125.65402 0 1887700 -125.65402 -125.65402 4.4740546e-09 2.3631908e-07 1.965263e-07 -4.1942322e-07 -125.65402 0 1887800 -125.65402 -125.65402 -2.6887919e-09 -2.5368691e-09 8.5666154e-10 -6.3861681e-09 -125.65402 0 1887900 -125.65402 -125.65402 7.5744946e-10 -1.3648936e-09 2.3786612e-09 1.2585808e-09 -125.65402 0 1887928 -125.65402 -125.65402 -1.0407103e-09 2.43158e-09 -9.49201e-10 -4.6045099e-09 -125.65402 0 Loop time of 2.63558 on 1 procs for 932 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 = -125.652951274 -125.654015049 -125.654015049 Force two-norm initial, final = 0.453962 1.32846e-11 Force max component initial, final = 0.414169 1.13598e-11 Final line search alpha, max atom move = 1 1.13598e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0907 | 2.0907 | 2.0907 | 0.0 | 79.33 Neigh | 0.14741 | 0.14741 | 0.14741 | 0.0 | 5.59 Comm | 0.049936 | 0.049936 | 0.049936 | 0.0 | 1.89 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.04 Other | | 0.3463 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48820 ave 48820 max 48820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48820 Ave neighs/atom = 420.862 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 : 1887928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887928 -125.69159 -125.69159 -78.726887 49.973481 -70.011608 -216.14253 -125.69159 0 1888000 -125.69334 -125.69334 -4.1394293 -17.419554 7.647319 -2.646053 -125.69334 0 1888100 -125.69337 -125.69337 -0.42516345 0.14711803 -0.46078072 -0.96182765 -125.69337 0 1888200 -125.69337 -125.69337 -0.095512531 -0.10144398 -0.085575592 -0.099518024 -125.69337 0 1888300 -125.69337 -125.69337 0.020962005 0.033157448 0.0050085846 0.024719982 -125.69337 0 1888400 -125.69337 -125.69337 5.4134897e-06 2.0735927e-06 -1.7047356e-06 1.5871612e-05 -125.69337 0 1888500 -125.69337 -125.69337 3.773471e-08 3.2291253e-08 4.2426401e-08 3.8486477e-08 -125.69337 0 1888600 -125.69337 -125.69337 -2.7114834e-09 -1.7186372e-09 -2.1768021e-09 -4.239011e-09 -125.69337 0 1888603 -125.69337 -125.69337 -7.9215489e-10 -1.5251954e-10 1.2544071e-09 -3.4783522e-09 -125.69337 0 Loop time of 1.98904 on 1 procs for 675 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.691587194 -125.693368033 -125.693368033 Force two-norm initial, final = 0.58626 1.56473e-11 Force max component initial, final = 0.533139 8.58003e-12 Final line search alpha, max atom move = 1 8.58003e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6092 | 1.6092 | 1.6092 | 0.0 | 80.90 Neigh | 0.14579 | 0.14579 | 0.14579 | 0.0 | 7.33 Comm | 0.050843 | 0.050843 | 0.050843 | 0.0 | 2.56 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.04 Other | | 0.1823 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48828 ave 48828 max 48828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48828 Ave neighs/atom = 420.931 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 : 1888603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888603 -125.7368 -125.7368 -87.255293 65.53992 -85.454088 -241.85171 -125.7368 0 1888700 -125.73916 -125.73916 0.30318004 -0.41804736 -1.0135554 2.3411429 -125.73916 0 1888800 -125.73918 -125.73918 0.72105128 -0.81633292 1.5611488 1.418338 -125.73918 0 1888900 -125.73918 -125.73918 0.13611938 0.07410964 0.17955255 0.15469596 -125.73918 0 1889000 -125.73918 -125.73918 0.0033949856 0.011041469 0.0051106528 -0.0059671649 -125.73918 0 1889100 -125.73918 -125.73918 0.00060113619 0.00013250515 -0.00029871322 0.0019696166 -125.73918 0 1889175 -125.73918 -125.73918 -6.4607926e-05 0.00048859562 -0.0011192461 0.00043682671 -125.73918 0 Loop time of 1.70909 on 1 procs for 572 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 = -125.736801679 -125.739183184 -125.739183184 Force two-norm initial, final = 0.667402 4.60903e-06 Force max component initial, final = 0.596418 2.7596e-06 Final line search alpha, max atom move = 1 2.7596e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 77.92 Neigh | 0.14449 | 0.14449 | 0.14449 | 0.0 | 8.45 Comm | 0.085841 | 0.085841 | 0.085841 | 0.0 | 5.02 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.04 Other | | 0.1463 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889175 -125.78446 -125.78446 -92.142293 79.428804 -101.98704 -253.86864 -125.78446 0 1889200 -125.7868 -125.7868 -15.173928 13.38241 -22.706101 -36.198094 -125.7868 0 1889300 -125.78703 -125.78703 -0.45317052 2.127536 -6.3416799 2.8546324 -125.78703 0 1889400 -125.78704 -125.78704 0.13625854 0.57299219 0.15998293 -0.3241995 -125.78704 0 1889500 -125.78704 -125.78704 0.34813228 -0.63680621 1.117339 0.56386409 -125.78704 0 1889600 -125.78704 -125.78704 0.13232122 0.13087863 0.031863258 0.23422179 -125.78704 0 1889700 -125.78704 -125.78704 -0.0003294304 -0.0052238743 0.0023658929 0.0018696902 -125.78704 0 1889800 -125.78704 -125.78704 0.0012014827 -0.0098824012 0.0083189857 0.0051678635 -125.78704 0 1889900 -125.78704 -125.78704 -0.0011359408 -0.0018388435 -0.00090573887 -0.0006632402 -125.78704 0 1890000 -125.78704 -125.78704 -2.7918904e-06 -1.8013019e-06 -2.0482691e-06 -4.5261e-06 -125.78704 0 1890100 -125.78704 -125.78704 -3.0872927e-09 -2.733264e-09 -4.0773693e-09 -2.4512449e-09 -125.78704 0 1890102 -125.78704 -125.78704 -6.7689151e-09 -1.629283e-08 2.6623167e-08 -3.0637082e-08 -125.78704 0 Loop time of 2.71809 on 1 procs for 927 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.784456416 -125.787041736 -125.787041736 Force two-norm initial, final = 0.717015 1.08002e-10 Force max component initial, final = 0.625894 7.55378e-11 Final line search alpha, max atom move = 1 7.55378e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0724 | 2.0724 | 2.0724 | 0.0 | 76.24 Neigh | 0.20311 | 0.20311 | 0.20311 | 0.0 | 7.47 Comm | 0.092402 | 0.092402 | 0.092402 | 0.0 | 3.40 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.04 Other | | 0.3489 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 1890102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890102 -125.82758 -125.82758 -81.179273 95.758655 -113.77868 -225.51779 -125.82758 0 1890200 -125.82963 -125.82963 -0.88151483 -1.2768346 -0.12020418 -1.2475058 -125.82963 0 1890300 -125.82966 -125.82966 -0.10995904 -0.21579932 -0.14938644 0.035308633 -125.82966 0 1890400 -125.82966 -125.82966 -0.14582475 -0.048820602 -0.22706411 -0.16158954 -125.82966 0 1890500 -125.82966 -125.82966 0.023020722 -0.040666846 0.032683859 0.077045153 -125.82966 0 1890600 -125.82966 -125.82966 -0.017653785 -0.025314438 -0.011637154 -0.016009762 -125.82966 0 1890700 -125.82966 -125.82966 -0.017609051 -0.0097597533 -0.024230516 -0.018836884 -125.82966 0 1890800 -125.82966 -125.82966 0.002276738 0.0089400222 0.0080202413 -0.01013005 -125.82966 0 1890900 -125.82966 -125.82966 -0.00025650406 -0.0011040709 -4.8427615e-05 0.00038298637 -125.82966 0 1890965 -125.82966 -125.82966 1.6892646e-05 1.6412946e-05 1.596793e-05 1.8297061e-05 -125.82966 0 Loop time of 2.56135 on 1 procs for 863 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.827584181 -125.829658068 -125.829658068 Force two-norm initial, final = 0.678229 8.89276e-08 Force max component initial, final = 0.555853 4.51012e-08 Final line search alpha, max atom move = 1 4.51012e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9824 | 1.9824 | 1.9824 | 0.0 | 77.40 Neigh | 0.19336 | 0.19336 | 0.19336 | 0.0 | 7.55 Comm | 0.1007 | 0.1007 | 0.1007 | 0.0 | 3.93 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.04 Other | | 0.2838 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 1890965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890965 -125.85592 -125.85592 -52.178032 109.19867 -119.65205 -146.08072 -125.85592 0 1891000 -125.85677 -125.85677 3.2238756 15.271164 8.0024862 -13.602023 -125.85677 0 1891100 -125.85683 -125.85683 0.046603862 0.40299773 0.072743447 -0.3359296 -125.85683 0 1891200 -125.85683 -125.85683 0.23550146 -0.037597776 0.44854024 0.29556191 -125.85683 0 1891300 -125.85683 -125.85683 -0.096936386 0.047571955 -0.44831395 0.10993284 -125.85683 0 1891400 -125.85683 -125.85683 0.0067894141 -0.019573321 0.025182118 0.014759445 -125.85683 0 1891500 -125.85683 -125.85683 0.00053380772 0.00025077311 0.00066706397 0.00068358606 -125.85683 0 1891600 -125.85683 -125.85683 0.00022652181 0.00029488054 0.00017109236 0.00021359252 -125.85683 0 1891700 -125.85683 -125.85683 8.478292e-05 0.00033716572 0.00030228924 -0.0003851062 -125.85683 0 1891800 -125.85683 -125.85683 -1.3923978e-08 1.8062858e-07 -1.9217347e-07 -3.0227043e-08 -125.85683 0 1891815 -125.85683 -125.85683 -2.026298e-08 2.428618e-08 -6.7828582e-08 -1.7246538e-08 -125.85683 0 Loop time of 2.5807 on 1 procs for 850 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 = -125.855918105 -125.856827591 -125.856827591 Force two-norm initial, final = 0.544089 1.83693e-10 Force max component initial, final = 0.35998 1.67157e-10 Final line search alpha, max atom move = 1 1.67157e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0308 | 2.0308 | 2.0308 | 0.0 | 78.69 Neigh | 0.1722 | 0.1722 | 0.1722 | 0.0 | 6.67 Comm | 0.089188 | 0.089188 | 0.089188 | 0.0 | 3.46 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.04 Other | | 0.2873 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 1891815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891815 -125.85743 -125.85743 0.087296279 121.33788 -115.14968 -5.9263149 -125.85743 0 1891900 -125.8575 -125.8575 -0.0090728397 -0.075421435 0.12277313 -0.074570217 -125.8575 0 1892000 -125.8575 -125.8575 -0.04543377 -0.014672888 -0.091800323 -0.0298281 -125.8575 0 1892100 -125.8575 -125.8575 0.0028016016 -0.026899523 -0.0046306842 0.039935012 -125.8575 0 1892200 -125.8575 -125.8575 -0.006046338 -0.0075288383 -0.00596416 -0.0046460158 -125.8575 0 1892223 -125.8575 -125.8575 0.000296871 -0.00015493678 0.00065397099 0.00039157879 -125.8575 0 Loop time of 1.13462 on 1 procs for 408 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.857433925 -125.85750102 -125.85750102 Force two-norm initial, final = 0.412435 4.5525e-06 Force max component initial, final = 0.298966 1.61168e-06 Final line search alpha, max atom move = 1 1.61168e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9547 | 0.9547 | 0.9547 | 0.0 | 84.14 Neigh | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.15 Comm | 0.048797 | 0.048797 | 0.048797 | 0.0 | 4.30 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.04 Other | | 0.1289 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 1892223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892223 -125.82323 -125.82323 68.734156 122.00931 -100.63005 184.82321 -125.82323 0 1892300 -125.82451 -125.82451 3.8745304 4.3297212 -3.0108199 10.30469 -125.82451 0 1892400 -125.82453 -125.82453 0.27696687 0.46604116 -1.0115096 1.3763691 -125.82453 0 1892500 -125.82453 -125.82453 0.13099412 0.2887229 0.35285877 -0.2485993 -125.82453 0 1892600 -125.82453 -125.82453 -0.077726727 0.11004037 -0.094979874 -0.24824068 -125.82453 0 1892700 -125.82453 -125.82453 -0.0046494844 -0.0057343126 -0.02659256 0.01837842 -125.82453 0 1892800 -125.82453 -125.82453 -0.010328618 -0.012712979 -0.012188905 -0.00608397 -125.82453 0 1892900 -125.82453 -125.82453 -0.024451545 -0.03020576 -0.030914846 -0.012234029 -125.82453 0 1893000 -125.82453 -125.82453 -7.3899527e-06 2.3266714e-05 -4.2230252e-07 -4.5014269e-05 -125.82453 0 1893100 -125.82453 -125.82453 -2.4622859e-07 1.4096166e-06 -2.0606637e-06 -8.7638661e-08 -125.82453 0 1893200 -125.82453 -125.82453 1.8034806e-08 1.2725628e-08 2.3700829e-08 1.7677962e-08 -125.82453 0 1893281 -125.82453 -125.82453 -2.1633372e-10 2.5006103e-10 5.1127028e-11 -9.5018922e-10 -125.82453 0 Loop time of 3.09917 on 1 procs for 1058 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 = -125.823231436 -125.824533423 -125.824533423 Force two-norm initial, final = 0.608834 2.77548e-12 Force max component initial, final = 0.455389 2.34107e-12 Final line search alpha, max atom move = 1 2.34107e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5249 | 2.5249 | 2.5249 | 0.0 | 81.47 Neigh | 0.19231 | 0.19231 | 0.19231 | 0.0 | 6.21 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 3.61 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.04 Other | | 0.2685 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893281 -125.7541 -125.7541 140.34527 110.19621 -77.405357 388.24495 -125.7541 0 1893300 -125.75855 -125.75855 3.7309284 -3.8695779 11.490081 3.5722822 -125.75855 0 1893400 -125.75928 -125.75928 -1.1438756 -1.5509693 -0.62226531 -1.2583922 -125.75928 0 1893500 -125.75933 -125.75933 -1.4188672 -0.28398155 0.9085158 -4.8811358 -125.75933 0 1893600 -125.75933 -125.75933 0.016549065 0.028831588 0.056814426 -0.035998819 -125.75933 0 1893700 -125.75933 -125.75933 -0.031003988 -0.046513629 -0.020786137 -0.025712199 -125.75933 0 1893800 -125.75933 -125.75933 -0.00082221809 -0.0020000664 -0.00089494342 0.00042835552 -125.75933 0 1893900 -125.75933 -125.75933 -3.5797487e-05 -0.00017208979 -4.4672927e-06 6.9164625e-05 -125.75933 0 1894000 -125.75933 -125.75933 -7.3085376e-07 1.2253751e-06 1.7559152e-06 -5.1738516e-06 -125.75933 0 1894100 -125.75933 -125.75933 1.1964863e-07 7.9781693e-08 1.7231024e-07 1.0685395e-07 -125.75933 0 1894124 -125.75933 -125.75933 1.2008759e-09 1.2822807e-09 1.4934822e-09 8.2686469e-10 -125.75933 0 Loop time of 2.5713 on 1 procs for 843 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 = -125.754100194 -125.759331752 -125.759331752 Force two-norm initial, final = 1.0371 8.06174e-12 Force max component initial, final = 0.956766 3.68219e-12 Final line search alpha, max atom move = 1 3.68219e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0189 | 2.0189 | 2.0189 | 0.0 | 78.52 Neigh | 0.27034 | 0.27034 | 0.27034 | 0.0 | 10.51 Comm | 0.066626 | 0.066626 | 0.066626 | 0.0 | 2.59 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.04 Other | | 0.2143 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 Neighbor list builds = 135 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 : 1894124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894124 -125.66116 -125.66116 196.50262 86.860497 -51.960952 554.60832 -125.66116 0 1894200 -125.67085 -125.67085 -10.614606 -4.4790698 10.223497 -37.588245 -125.67085 0 1894300 -125.67113 -125.67113 -2.622033 -1.6301137 -3.493392 -2.7425931 -125.67113 0 1894400 -125.67114 -125.67114 0.29669065 0.35450811 0.47579563 0.059768215 -125.67114 0 1894500 -125.67114 -125.67114 -0.11977094 -0.10788881 -0.094786934 -0.15663708 -125.67114 0 1894600 -125.67114 -125.67114 0.0045913896 0.0025750393 0.013162288 -0.0019631587 -125.67114 0 1894700 -125.67114 -125.67114 0.0014208443 0.0028374064 0.00079006098 0.00063506563 -125.67114 0 1894740 -125.67114 -125.67114 0.0025066147 0.0037999272 0.0018371964 0.0018827203 -125.67114 0 Loop time of 2.00139 on 1 procs for 616 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.661158353 -125.671142948 -125.671142948 Force two-norm initial, final = 1.4253 1.31399e-05 Force max component initial, final = 1.36721 9.37249e-06 Final line search alpha, max atom move = 1 9.37249e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 71.95 Neigh | 0.31469 | 0.31469 | 0.31469 | 0.0 | 15.72 Comm | 0.085243 | 0.085243 | 0.085243 | 0.0 | 4.26 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.1606 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48823 ave 48823 max 48823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48823 Ave neighs/atom = 420.888 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894740 -125.55885 -125.55885 227.25924 57.677033 -30.710902 654.81158 -125.55885 0 1894800 -125.57148 -125.57148 -8.7113945 0.20528092 -0.17901226 -26.160452 -125.57148 0 1894900 -125.57204 -125.57204 2.5974947 3.118308 4.1542273 0.51994891 -125.57204 0 1895000 -125.57205 -125.57205 -1.8204276 -1.06801 -1.2945875 -3.0986853 -125.57205 0 1895100 -125.57205 -125.57205 -0.084621218 -0.12372835 -0.082846596 -0.047288708 -125.57205 0 1895200 -125.57205 -125.57205 0.080118572 0.1035262 0.04811098 0.088718533 -125.57205 0 1895300 -125.57205 -125.57205 0.038256495 0.0098576542 0.042572606 0.062339226 -125.57205 0 1895400 -125.57205 -125.57205 0.017868018 0.0021756996 0.046616971 0.0048113833 -125.57205 0 1895500 -125.57205 -125.57205 0.0012373991 0.0038320147 -0.0031344673 0.0030146499 -125.57205 0 1895600 -125.57205 -125.57205 0.00074859796 0.00076007477 0.00110119 0.0003845291 -125.57205 0 1895700 -125.57205 -125.57205 3.3656088e-06 -3.3824529e-06 -8.211745e-06 2.1691024e-05 -125.57205 0 1895800 -125.57205 -125.57205 -2.1409478e-07 2.2764048e-07 -6.4096304e-07 -2.2896179e-07 -125.57205 0 1895899 -125.57205 -125.57205 -2.0007617e-08 7.2894131e-10 -2.2332781e-08 -3.841901e-08 -125.57205 0 Loop time of 3.4699 on 1 procs for 1159 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 = -125.558845116 -125.572049028 -125.572049028 Force two-norm initial, final = 1.66403 1.10038e-10 Force max component initial, final = 1.615 9.47459e-11 Final line search alpha, max atom move = 1 9.47459e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7959 | 2.7959 | 2.7959 | 0.0 | 80.58 Neigh | 0.32272 | 0.32272 | 0.32272 | 0.0 | 9.30 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 3.07 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.04 Other | | 0.2432 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895899 -125.45799 -125.45799 231.15544 25.22218 -15.615612 683.85974 -125.45799 0 1895900 -125.45872 -125.45872 -135.51543 -162.60021 -168.52888 -75.417203 -125.45872 0 1896000 -125.47188 -125.47188 7.9407186 18.273331 -31.510327 37.059152 -125.47188 0 1896100 -125.47201 -125.47201 0.076330588 0.061333751 0.087678655 0.079979358 -125.47201 0 1896200 -125.47201 -125.47201 -0.27071394 -0.081079818 -0.1932755 -0.5377865 -125.47201 0 1896300 -125.47201 -125.47201 0.042020803 0.031401679 0.036856769 0.057803961 -125.47201 0 1896400 -125.47201 -125.47201 0.0067686943 0.039754014 0.001013054 -0.020460985 -125.47201 0 1896412 -125.47201 -125.47201 0.00053407244 -0.0011885377 -0.00039029302 0.003181048 -125.47201 0 Loop time of 1.78285 on 1 procs for 513 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.457993679 -125.472008083 -125.472008083 Force two-norm initial, final = 1.73103 1.16325e-05 Force max component initial, final = 1.6876 7.84949e-06 Final line search alpha, max atom move = 1 7.84949e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 66.34 Neigh | 0.32947 | 0.32947 | 0.32947 | 0.0 | 18.48 Comm | 0.064289 | 0.064289 | 0.064289 | 0.0 | 3.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.03 Other | | 0.2056 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 153 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896412 -125.36467 -125.36467 220.73125 2.1440239 -5.4063032 665.45603 -125.36467 0 1896500 -125.37744 -125.37744 6.8686574 4.3431576 4.7610486 11.501766 -125.37744 0 1896600 -125.37767 -125.37767 0.096209763 0.60876877 -0.094809794 -0.22532969 -125.37767 0 1896700 -125.37768 -125.37768 -0.02098641 -0.76282091 0.72364704 -0.023785352 -125.37768 0 1896800 -125.37768 -125.37768 0.43254535 -0.088809238 0.69115334 0.69529196 -125.37768 0 1896900 -125.37768 -125.37768 -0.03093623 -0.037300862 -0.054790284 -0.00071754365 -125.37768 0 1897000 -125.37768 -125.37768 6.9420729e-06 -0.00078388932 0.0003086721 0.00049604343 -125.37768 0 1897100 -125.37768 -125.37768 4.5282015e-06 -5.6182159e-05 -5.1434051e-05 0.00012120081 -125.37768 0 1897200 -125.37768 -125.37768 -6.1342297e-07 -9.7673482e-07 -4.9104957e-07 -3.7248452e-07 -125.37768 0 1897251 -125.37768 -125.37768 1.5777421e-09 3.1393167e-11 2.9484049e-09 1.7534283e-09 -125.37768 0 Loop time of 2.52625 on 1 procs for 839 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.364670435 -125.377680031 -125.377680031 Force two-norm initial, final = 1.68256 1.43753e-11 Force max component initial, final = 1.64318 7.2843e-12 Final line search alpha, max atom move = 1 7.2843e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 76.40 Neigh | 0.27385 | 0.27385 | 0.27385 | 0.0 | 10.84 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 4.52 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.04 Other | | 0.207 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48713 ave 48713 max 48713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48713 Ave neighs/atom = 419.94 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897251 -125.28146 -125.28146 200.4993 -11.67829 -1.4886363 614.66483 -125.28146 0 1897300 -125.2919 -125.2919 48.800952 93.716704 47.284983 5.4011702 -125.2919 0 1897400 -125.29241 -125.29241 13.424312 8.1358712 15.709474 16.427589 -125.29241 0 1897500 -125.29247 -125.29247 -0.41963658 -0.35679437 -0.15075661 -0.75135875 -125.29247 0 1897600 -125.29247 -125.29247 -0.38745604 -0.14239308 -0.61610536 -0.40386967 -125.29247 0 1897700 -125.29247 -125.29247 0.0026887453 -0.00072245284 0.014184744 -0.0053960553 -125.29247 0 1897800 -125.29247 -125.29247 -0.0035634234 0.00067570572 0.00069298768 -0.012058964 -125.29247 0 1897900 -125.29247 -125.29247 -0.00026493506 0.0019712581 -0.00099539394 -0.0017706694 -125.29247 0 1898000 -125.29247 -125.29247 -0.0012218114 -0.000928399 -0.0010969644 -0.0016400707 -125.29247 0 1898100 -125.29247 -125.29247 -1.5553757e-06 -1.7125043e-05 1.740035e-05 -4.9414339e-06 -125.29247 0 1898200 -125.29247 -125.29247 1.2233568e-09 1.0254439e-09 2.1872024e-09 4.5742409e-10 -125.29247 0 1898300 -125.29247 -125.29247 7.8525834e-09 5.4564539e-09 2.3884411e-08 -5.7831149e-09 -125.29247 0 1898339 -125.29247 -125.29247 -2.4289005e-10 6.3281153e-11 2.1023682e-10 -1.0021881e-09 -125.29247 0 Loop time of 3.27684 on 1 procs for 1088 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.281457988 -125.292467897 -125.292467897 Force two-norm initial, final = 1.55418 4.85289e-12 Force max component initial, final = 1.51868 2.47607e-12 Final line search alpha, max atom move = 1 2.47607e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4786 | 2.4786 | 2.4786 | 0.0 | 75.64 Neigh | 0.27339 | 0.27339 | 0.27339 | 0.0 | 8.34 Comm | 0.13518 | 0.13518 | 0.13518 | 0.0 | 4.13 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.04 Other | | 0.3882 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898339 -125.20915 -125.20915 179.24162 -17.811717 2.5262602 553.01032 -125.20915 0 1898400 -125.21764 -125.21764 -6.5107395 -20.38471 -2.4190228 3.2715143 -125.21764 0 1898500 -125.21795 -125.21795 4.2896949 -1.047164 -2.2069603 16.123209 -125.21795 0 1898600 -125.21796 -125.21796 0.18668066 0.04569727 0.10970396 0.40464075 -125.21796 0 1898700 -125.21796 -125.21796 -0.16425171 -1.4032369 0.99041294 -0.079931199 -125.21796 0 1898800 -125.21796 -125.21796 0.042120951 -0.0098619211 0.16339336 -0.027168582 -125.21796 0 1898900 -125.21796 -125.21796 0.03154345 0.11331444 -0.025725052 0.0070409644 -125.21796 0 1899000 -125.21796 -125.21796 0.025359809 0.087712163 -0.037771631 0.026138894 -125.21796 0 1899100 -125.21796 -125.21796 -0.00029954658 -0.0038952232 0.0025725741 0.00042400943 -125.21796 0 1899200 -125.21796 -125.21796 -1.4005131e-05 -0.00023800623 -2.4166575e-05 0.00022015741 -125.21796 0 1899300 -125.21796 -125.21796 -3.4275688e-07 -2.547909e-07 -3.0474966e-07 -4.6873009e-07 -125.21796 0 1899400 -125.21796 -125.21796 7.3412099e-10 2.0498677e-09 -2.0645904e-09 2.2170857e-09 -125.21796 0 1899426 -125.21796 -125.21796 -4.2229062e-10 1.8141631e-09 1.5264478e-09 -4.6074828e-09 -125.21796 0 Loop time of 3.20691 on 1 procs for 1087 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.209146287 -125.217957378 -125.217957378 Force two-norm initial, final = 1.39809 1.40489e-11 Force max component initial, final = 1.36712 1.13902e-11 Final line search alpha, max atom move = 1 1.13902e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5131 | 2.5131 | 2.5131 | 0.0 | 78.36 Neigh | 0.33544 | 0.33544 | 0.33544 | 0.0 | 10.46 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 3.15 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.04 Other | | 0.256 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899426 -125.14788 -125.14788 150.33074 -25.231139 3.4115034 472.81185 -125.14788 0 1899500 -125.15433 -125.15433 -25.882448 -41.571755 -35.702608 -0.37298042 -125.15433 0 1899600 -125.15444 -125.15444 0.72481601 0.44279421 0.72392724 1.0077266 -125.15444 0 1899700 -125.15444 -125.15444 0.058389686 0.048478911 0.081553972 0.045136174 -125.15444 0 1899800 -125.15444 -125.15444 -0.29650573 0.56959951 -0.73105072 -0.72806599 -125.15444 0 1899900 -125.15444 -125.15444 -0.00017771612 0.00091908514 -0.0028171022 0.0013648687 -125.15444 0 1900000 -125.15444 -125.15444 0.00011055614 -0.00015159132 0.00034401372 0.00013924602 -125.15444 0 1900100 -125.15444 -125.15444 -1.0335966e-05 -9.6496832e-06 -9.1992709e-06 -1.2158944e-05 -125.15444 0 1900200 -125.15444 -125.15444 1.0356294e-08 -4.7291413e-09 -5.0510491e-09 4.0849071e-08 -125.15444 0 1900300 -125.15444 -125.15444 -4.7150027e-09 -5.865008e-09 -9.6195186e-09 1.3395186e-09 -125.15444 0 1900365 -125.15444 -125.15444 4.9413616e-10 2.1840821e-09 -7.3140412e-10 2.9730555e-11 -125.15444 0 Loop time of 2.71489 on 1 procs for 939 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.147884121 -125.15444321 -125.15444321 Force two-norm initial, final = 1.1968 5.83792e-12 Force max component initial, final = 1.16948 5.40505e-12 Final line search alpha, max atom move = 1 5.40505e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 74.05 Neigh | 0.27584 | 0.27584 | 0.27584 | 0.0 | 10.16 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 4.71 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.49 Other | | 0.2874 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 121 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 : 1900365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900365 -125.09698 -125.09698 123.12212 -27.998842 1.9768098 395.38839 -125.09698 0 1900400 -125.10131 -125.10131 -39.392536 -27.39039 -3.8619941 -86.925223 -125.10131 0 1900500 -125.1016 -125.1016 -0.23647109 -4.7564332 1.8726281 2.1743919 -125.1016 0 1900600 -125.10162 -125.10162 0.24310147 0.16029975 0.28990678 0.27909787 -125.10162 0 1900700 -125.10162 -125.10162 -0.26329948 -0.22489788 -0.38140042 -0.18360014 -125.10162 0 1900800 -125.10162 -125.10162 0.031317369 0.044403723 0.017948203 0.031600181 -125.10162 0 1900832 -125.10162 -125.10162 -0.0018637441 -0.028418924 0.016399899 0.006427793 -125.10162 0 Loop time of 1.46118 on 1 procs for 467 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 = -125.096978661 -125.101619942 -125.101619942 Force two-norm initial, final = 1.00191 8.50133e-05 Force max component initial, final = 0.978431 7.03565e-05 Final line search alpha, max atom move = 1 7.03565e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 75.36 Neigh | 0.22054 | 0.22054 | 0.22054 | 0.0 | 15.09 Comm | 0.041457 | 0.041457 | 0.041457 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.04 Other | | 0.09742 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 107 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 : 1900832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900832 -125.05597 -125.05597 100.61257 -23.451027 4.0570103 321.23174 -125.05597 0 1900900 -125.05898 -125.05898 -6.6439976 5.4631342 -34.778089 9.3829621 -125.05898 0 1901000 -125.05905 -125.05905 -4.1733627 -6.633141 -2.7954006 -3.0915466 -125.05905 0 1901100 -125.05906 -125.05906 -0.12841105 0.44398372 -0.78662211 -0.042594765 -125.05906 0 1901200 -125.05906 -125.05906 -0.014356437 -0.01591861 -0.035044832 0.0078941312 -125.05906 0 1901300 -125.05906 -125.05906 -0.0010780613 0.0019269964 1.8122748e-05 -0.0051793031 -125.05906 0 1901400 -125.05906 -125.05906 -0.0001209543 -0.00015259905 -0.00015893224 -5.1331613e-05 -125.05906 0 1901500 -125.05906 -125.05906 -3.3455684e-06 2.5325352e-06 -5.6895276e-06 -6.8797129e-06 -125.05906 0 1901600 -125.05906 -125.05906 9.1976244e-07 1.794901e-06 3.0020545e-07 6.6418085e-07 -125.05906 0 1901694 -125.05906 -125.05906 1.0470401e-09 9.983119e-10 1.269614e-09 8.7319442e-10 -125.05906 0 Loop time of 2.56401 on 1 procs for 862 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.0559671 -125.059058348 -125.059058348 Force two-norm initial, final = 0.814096 6.46716e-12 Force max component initial, final = 0.795235 3.14396e-12 Final line search alpha, max atom move = 1 3.14396e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9808 | 1.9808 | 1.9808 | 0.0 | 77.26 Neigh | 0.24482 | 0.24482 | 0.24482 | 0.0 | 9.55 Comm | 0.090367 | 0.090367 | 0.090367 | 0.0 | 3.52 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.04 Other | | 0.2469 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901694 -125.02437 -125.02437 74.779249 -23.509728 2.4481815 245.39929 -125.02437 0 1901700 -125.02557 -125.02557 -61.233409 -75.529326 -65.757358 -42.413542 -125.02557 0 1901800 -125.02621 -125.02621 1.3741591 0.21924048 -0.11469605 4.0179328 -125.02621 0 1901900 -125.02622 -125.02622 0.098242371 0.51476659 0.20284903 -0.4228885 -125.02622 0 1902000 -125.02622 -125.02622 -0.38780253 -0.40588495 -0.065966771 -0.69155587 -125.02622 0 1902100 -125.02622 -125.02622 0.059804746 0.10740483 0.42482887 -0.35281946 -125.02622 0 1902200 -125.02622 -125.02622 -0.06373476 -0.034070499 -0.049795599 -0.10733818 -125.02622 0 1902300 -125.02622 -125.02622 0.00084118583 -0.025601623 -0.013132877 0.041258057 -125.02622 0 1902400 -125.02622 -125.02622 0.0068880195 0.0066445926 0.0076074632 0.0064120026 -125.02622 0 1902500 -125.02622 -125.02622 0.00082982819 0.001224679 0.0010793184 0.00018548719 -125.02622 0 1902600 -125.02622 -125.02622 0.00012459825 4.9858348e-05 0.00053590541 -0.00021196901 -125.02622 0 1902700 -125.02622 -125.02622 3.9917764e-06 1.7963406e-06 6.2309887e-06 3.9479999e-06 -125.02622 0 1902800 -125.02622 -125.02622 -1.4795929e-07 -1.7253606e-07 -2.1659053e-07 -5.4751296e-08 -125.02622 0 1902850 -125.02622 -125.02622 -1.0334152e-09 1.0823647e-09 -9.8683218e-10 -3.1957781e-09 -125.02622 0 Loop time of 3.2538 on 1 procs for 1156 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 = -125.024371325 -125.026222695 -125.026222695 Force two-norm initial, final = 0.623251 2.45063e-11 Force max component initial, final = 0.607707 7.91404e-12 Final line search alpha, max atom move = 1 7.91404e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6318 | 2.6318 | 2.6318 | 0.0 | 80.88 Neigh | 0.19267 | 0.19267 | 0.19267 | 0.0 | 5.92 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 3.62 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.04 Other | | 0.31 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902850 -125.00174 -125.00174 54.257212 -15.640311 1.7706983 176.64125 -125.00174 0 1902900 -125.00267 -125.00267 -12.362737 -1.7049964 -16.066718 -19.316498 -125.00267 0 1903000 -125.00271 -125.00271 -0.32128426 -0.66029746 -0.20696986 -0.096585466 -125.00271 0 1903100 -125.00271 -125.00271 -0.26244268 -1.0297121 -0.047482441 0.2898665 -125.00271 0 1903200 -125.00271 -125.00271 -0.12113873 -0.36641565 -0.02083861 0.02383806 -125.00271 0 1903300 -125.00271 -125.00271 0.0064329893 -0.0042220045 0.029257148 -0.0057361753 -125.00271 0 1903400 -125.00271 -125.00271 0.012400673 0.0070191603 0.011126805 0.019056053 -125.00271 0 1903500 -125.00271 -125.00271 0.0019095223 0.0019521938 0.0009055357 0.0028708374 -125.00271 0 1903600 -125.00271 -125.00271 1.2381008e-06 7.5948813e-07 7.3531715e-07 2.2194972e-06 -125.00271 0 1903700 -125.00271 -125.00271 9.3021021e-10 1.5144663e-09 4.2940394e-10 8.4676044e-10 -125.00271 0 1903714 -125.00271 -125.00271 7.9159403e-09 7.6636293e-09 3.1529161e-09 1.2931276e-08 -125.00271 0 Loop time of 2.4458 on 1 procs for 864 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.001739875 -125.00270936 -125.00270936 Force two-norm initial, final = 0.448239 3.84374e-11 Force max component initial, final = 0.437546 3.20313e-11 Final line search alpha, max atom move = 1 3.20313e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9131 | 1.9131 | 1.9131 | 0.0 | 78.22 Neigh | 0.16456 | 0.16456 | 0.16456 | 0.0 | 6.73 Comm | 0.070649 | 0.070649 | 0.070649 | 0.0 | 2.89 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.04 Other | | 0.2963 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 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 : 1903714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903714 -124.98777 -124.98777 33.144211 -9.9513605 0.42582443 108.95817 -124.98777 0 1903800 -124.98813 -124.98813 -0.086878639 0.048170172 -3.4804422 3.1716361 -124.98813 0 1903900 -124.98814 -124.98814 -0.22055953 -0.017406379 0.4992986 -1.1435708 -124.98814 0 1904000 -124.98814 -124.98814 -0.0036248877 -0.057662026 0.011792864 0.034994499 -124.98814 0 1904100 -124.98814 -124.98814 -2.7893397e-05 0.00061502808 -0.0011686452 0.00046993693 -124.98814 0 1904200 -124.98814 -124.98814 -8.5228688e-07 -1.231739e-05 2.296489e-05 -1.320436e-05 -124.98814 0 1904300 -124.98814 -124.98814 -1.382885e-08 4.3020451e-08 -3.9738739e-08 -4.4768262e-08 -124.98814 0 1904400 -124.98814 -124.98814 -1.1832232e-09 4.8872223e-09 -3.5483109e-09 -4.8885809e-09 -124.98814 0 1904465 -124.98814 -124.98814 -1.9112926e-09 -2.4417353e-09 -1.5545662e-09 -1.7375763e-09 -124.98814 0 Loop time of 2.24862 on 1 procs for 751 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.987767912 -124.988140258 -124.988140258 Force two-norm initial, final = 0.27652 1.34528e-11 Force max component initial, final = 0.269944 6.05018e-12 Final line search alpha, max atom move = 1 6.05018e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 77.48 Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 5.89 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 4.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.2669 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1904465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904465 -124.98226 -124.98226 12.879305 -3.1676644 -0.17822876 41.983808 -124.98226 0 1904500 -124.98232 -124.98232 -0.1832113 -1.4010261 0.62691623 0.22447594 -124.98232 0 1904600 -124.98232 -124.98232 -0.10239886 -0.10743047 -0.10772792 -0.092038178 -124.98232 0 1904700 -124.98232 -124.98232 -0.059472083 -0.03440584 0.024992146 -0.16900255 -124.98232 0 1904800 -124.98232 -124.98232 -0.026040376 -0.0075317247 -0.054519796 -0.016069606 -124.98232 0 1904900 -124.98232 -124.98232 -0.00012120441 0.0013015303 -0.00043746153 -0.001227682 -124.98232 0 1905000 -124.98232 -124.98232 -1.7331516e-05 -1.0752888e-05 -3.8773359e-07 -4.0853925e-05 -124.98232 0 1905100 -124.98232 -124.98232 -5.2955011e-07 -5.1054344e-07 -2.2060769e-07 -8.5749921e-07 -124.98232 0 1905200 -124.98232 -124.98232 -2.6391679e-09 -9.7477202e-09 -1.0680891e-08 1.2511108e-08 -124.98232 0 1905216 -124.98232 -124.98232 8.0049702e-10 1.7526377e-09 1.8417344e-10 4.6467992e-10 -124.98232 0 Loop time of 2.05719 on 1 procs for 751 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.982260524 -124.982319191 -124.982319191 Force two-norm initial, final = 0.106539 9.29766e-12 Force max component initial, final = 0.104027 4.34289e-12 Final line search alpha, max atom move = 1 4.34289e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7337 | 1.7337 | 1.7337 | 0.0 | 84.27 Neigh | 0.022391 | 0.022391 | 0.022391 | 0.0 | 1.09 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 5.48 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.015925 | 0.015925 | 0.015925 | 0.0 | 0.77 Other | | 0.1723 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1905216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905216 -124.98515 -124.98515 -4.6829049 4.1406877 -0.047485618 -18.141917 -124.98515 0 1905300 -124.98516 -124.98516 0.24300707 0.45689619 0.20758307 0.064541953 -124.98516 0 1905400 -124.98516 -124.98516 -0.23515641 -0.45777604 -0.096275274 -0.15141791 -124.98516 0 1905500 -124.98516 -124.98516 0.16010734 0.1877825 0.16500615 0.12753336 -124.98516 0 1905600 -124.98516 -124.98516 0.0027665403 0.0078748285 0.013991556 -0.013566763 -124.98516 0 1905700 -124.98516 -124.98516 7.2608044e-05 -0.00016499814 0.00022095013 0.00016187214 -124.98516 0 1905800 -124.98516 -124.98516 2.4587801e-05 0.00015391812 -7.6150667e-05 -4.0040494e-06 -124.98516 0 1905900 -124.98516 -124.98516 5.095803e-06 1.1578758e-05 4.5663182e-06 -8.5766757e-07 -124.98516 0 1906000 -124.98516 -124.98516 -4.6746554e-08 -3.5567142e-08 -5.5875584e-08 -4.8796937e-08 -124.98516 0 1906100 -124.98516 -124.98516 -3.7847222e-10 -2.3067338e-09 -3.4027447e-10 1.5115916e-09 -124.98516 0 1906162 -124.98516 -124.98516 4.6857782e-10 -1.7875459e-10 1.9886972e-09 -4.0420911e-10 -124.98516 0 Loop time of 2.58128 on 1 procs for 946 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 = -124.985151359 -124.985163787 -124.985163787 Force two-norm initial, final = 0.0471974 5.35191e-12 Force max component initial, final = 0.0449541 4.92774e-12 Final line search alpha, max atom move = 1 4.92774e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2257 | 2.2257 | 2.2257 | 0.0 | 86.23 Neigh | 0.036921 | 0.036921 | 0.036921 | 0.0 | 1.43 Comm | 0.087382 | 0.087382 | 0.087382 | 0.0 | 3.39 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.04 Other | | 0.23 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1906162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906162 -124.99644 -124.99644 -25.4483 6.3042474 -0.038399572 -82.610748 -124.99644 0 1906200 -124.99665 -124.99665 -1.0659441 -1.352538 -1.4659039 -0.37939032 -124.99665 0 1906300 -124.99666 -124.99666 0.34584931 0.15651284 0.20571551 0.67531959 -124.99666 0 1906400 -124.99666 -124.99666 0.0018143545 0.26528425 -0.033231749 -0.22660943 -124.99666 0 1906500 -124.99666 -124.99666 0.014140331 -0.15560063 0.01727991 0.18074171 -124.99666 0 1906600 -124.99666 -124.99666 -0.004725872 -0.010582593 -0.019970814 0.016375791 -124.99666 0 1906700 -124.99666 -124.99666 -0.00071541288 0.015509672 -0.0098200043 -0.0078359063 -124.99666 0 1906800 -124.99666 -124.99666 -3.6400043e-05 -3.7472203e-05 -2.5018637e-05 -4.6709289e-05 -124.99666 0 1906900 -124.99666 -124.99666 5.4427322e-09 1.2067364e-08 -3.3513102e-09 7.6121428e-09 -124.99666 0 1906976 -124.99666 -124.99666 3.9933321e-10 -2.7948057e-10 4.6947572e-10 1.0080045e-09 -124.99666 0 Loop time of 2.35473 on 1 procs for 814 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 = -124.996438603 -124.996664155 -124.996664155 Force two-norm initial, final = 0.2094 4.11133e-12 Force max component initial, final = 0.204698 2.49769e-12 Final line search alpha, max atom move = 1 2.49769e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 81.63 Neigh | 0.13492 | 0.13492 | 0.13492 | 0.0 | 5.73 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 4.95 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.1797 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 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 : 1906976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906976 -125.01628 -125.01628 -44.297818 12.364544 -1.8427324 -143.41527 -125.01628 0 1907000 -125.01687 -125.01687 4.2670334 5.7948369 2.0494727 4.9567905 -125.01687 0 1907100 -125.01697 -125.01697 -2.4649904 -5.0473076 2.205679 -4.5533426 -125.01697 0 1907200 -125.01697 -125.01697 0.043728951 0.66815229 -0.47308689 -0.063878548 -125.01697 0 1907300 -125.01697 -125.01697 0.013831656 -0.38056549 0.39316104 0.028899411 -125.01697 0 1907400 -125.01697 -125.01697 -0.029659506 -0.074525285 0.13671383 -0.15116706 -125.01697 0 1907500 -125.01697 -125.01697 -0.0013755927 -0.0092504972 0.0058554669 -0.00073174777 -125.01697 0 1907600 -125.01697 -125.01697 -0.00024879799 -0.0014405863 0.0010123899 -0.00031819758 -125.01697 0 1907700 -125.01697 -125.01697 -0.0029034129 -0.0029093952 -0.0028807945 -0.0029200491 -125.01697 0 1907751 -125.01697 -125.01697 2.0081116e-05 1.2727352e-05 2.825987e-05 1.9256127e-05 -125.01697 0 Loop time of 2.19619 on 1 procs for 775 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.016276255 -125.016970043 -125.016970043 Force two-norm initial, final = 0.36384 1.00995e-07 Force max component initial, final = 0.355331 7.00073e-08 Final line search alpha, max atom move = 1 7.00073e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 82.79 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 7.07 Comm | 0.070099 | 0.070099 | 0.070099 | 0.0 | 3.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.1515 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1907751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907751 -125.04499 -125.04499 -63.080638 16.842952 -2.822849 -203.26202 -125.04499 0 1907800 -125.04631 -125.04631 -14.353731 -18.930005 2.090149 -26.221336 -125.04631 0 1907900 -125.0464 -125.0464 -4.4765524 -0.95346992 -14.36886 1.892673 -125.0464 0 1908000 -125.04641 -125.04641 -0.15506026 0.12639879 -0.27616971 -0.31540985 -125.04641 0 1908100 -125.04641 -125.04641 -0.19977275 -0.21919478 -0.25637925 -0.12374423 -125.04641 0 1908200 -125.04641 -125.04641 0.0045917625 -0.015218201 -0.0019356682 0.030929156 -125.04641 0 1908300 -125.04641 -125.04641 -0.00019893122 -0.00024987234 -0.00011211066 -0.00023481066 -125.04641 0 1908400 -125.04641 -125.04641 -3.6059252e-07 2.6613952e-06 7.992011e-06 -1.1735184e-05 -125.04641 0 1908500 -125.04641 -125.04641 3.1090136e-09 -2.2967935e-09 6.6223886e-08 -5.4600051e-08 -125.04641 0 1908531 -125.04641 -125.04641 -5.8468428e-08 -5.0538783e-09 -1.008584e-07 -6.9493008e-08 -125.04641 0 Loop time of 2.30876 on 1 procs for 780 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.044986997 -125.046409416 -125.046409416 Force two-norm initial, final = 0.515534 3.04609e-10 Force max component initial, final = 0.503526 2.49797e-10 Final line search alpha, max atom move = 1 2.49797e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8766 | 1.8766 | 1.8766 | 0.0 | 81.28 Neigh | 0.13912 | 0.13912 | 0.13912 | 0.0 | 6.03 Comm | 0.069867 | 0.069867 | 0.069867 | 0.0 | 3.03 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.04 Other | | 0.2222 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 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 : 1908531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908531 -125.08303 -125.08303 -80.703475 20.779215 -2.4178339 -260.47181 -125.08303 0 1908600 -125.08534 -125.08534 -5.9907633 7.3942945 -20.853847 -4.5127374 -125.08534 0 1908700 -125.08543 -125.08543 -0.58924678 -1.1073755 -1.3046265 0.64426165 -125.08543 0 1908800 -125.08543 -125.08543 -0.017900643 -0.027200618 -0.18662797 0.16012666 -125.08543 0 1908900 -125.08543 -125.08543 0.046748253 0.11325004 0.017761587 0.0092331304 -125.08543 0 1909000 -125.08543 -125.08543 0.013283794 -0.053428894 0.13954552 -0.046265244 -125.08543 0 1909100 -125.08543 -125.08543 -7.7602122e-05 -8.8228084e-05 -5.0102628e-05 -9.4475654e-05 -125.08543 0 1909200 -125.08543 -125.08543 -1.8269169e-06 2.427677e-05 -9.6755997e-06 -2.0081921e-05 -125.08543 0 1909300 -125.08543 -125.08543 -5.1528406e-08 3.433631e-08 2.9974968e-07 -4.8867121e-07 -125.08543 0 1909400 -125.08543 -125.08543 1.0203315e-09 1.0095124e-09 -8.0949545e-10 2.8609774e-09 -125.08543 0 1909408 -125.08543 -125.08543 2.60847e-10 -4.348744e-10 -8.5080897e-11 1.3024963e-09 -125.08543 0 Loop time of 2.5769 on 1 procs for 877 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.083025437 -125.085431676 -125.085431676 Force two-norm initial, final = 0.660596 4.53816e-12 Force max component initial, final = 0.645097 3.22581e-12 Final line search alpha, max atom move = 1 3.22581e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0186 | 2.0186 | 2.0186 | 0.0 | 78.33 Neigh | 0.23874 | 0.23874 | 0.23874 | 0.0 | 9.26 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 4.61 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.04 Other | | 0.1996 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909408 -125.13083 -125.13083 -101.23814 20.516634 -3.9098106 -320.32125 -125.13083 0 1909500 -125.13444 -125.13444 1.4685827 6.7712407 -7.1626648 4.7971721 -125.13444 0 1909600 -125.13451 -125.13451 -0.31305085 -0.30780784 -0.63432569 0.0029809771 -125.13451 0 1909700 -125.13451 -125.13451 -0.36012903 -0.7374712 -0.55089109 0.20797519 -125.13451 0 1909800 -125.13451 -125.13451 0.14183796 0.44721899 0.037873679 -0.059578782 -125.13451 0 1909900 -125.13451 -125.13451 -0.035364359 -0.29438446 0.22456443 -0.036273044 -125.13451 0 1910000 -125.13451 -125.13451 -0.070430196 -0.010239076 -0.16846957 -0.032581939 -125.13451 0 1910100 -125.13451 -125.13451 0.024912984 -0.0069883875 0.012456218 0.069271121 -125.13451 0 1910200 -125.13451 -125.13451 -4.1684911e-06 0.00017644353 -0.00018875176 -1.9724827e-07 -125.13451 0 1910300 -125.13451 -125.13451 -1.7940213e-05 -5.7653595e-05 -8.7542112e-05 9.1375068e-05 -125.13451 0 1910400 -125.13451 -125.13451 2.5030501e-07 3.2070314e-07 2.830208e-07 1.4719109e-07 -125.13451 0 1910500 -125.13451 -125.13451 -1.1198884e-08 -3.9411474e-08 3.7520598e-08 -3.1705777e-08 -125.13451 0 1910580 -125.13451 -125.13451 -3.6061498e-09 -4.312517e-09 -3.5482223e-09 -2.9577101e-09 -125.13451 0 Loop time of 3.4657 on 1 procs for 1172 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.130826795 -125.134513959 -125.134513959 Force two-norm initial, final = 0.811325 1.65958e-11 Force max component initial, final = 0.793083 1.0673e-11 Final line search alpha, max atom move = 1 1.0673e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7938 | 2.7938 | 2.7938 | 0.0 | 80.61 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 4.77 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 3.99 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.04 Other | | 0.3668 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 130 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 : 1910580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910580 -125.18891 -125.18891 -120.54062 20.544976 -4.9747669 -377.19208 -125.18891 0 1910600 -125.19348 -125.19348 -114.30482 -76.930576 -58.538293 -207.44558 -125.19348 0 1910700 -125.19412 -125.19412 -0.81779138 -1.270598 -2.0430496 0.8602735 -125.19412 0 1910800 -125.19413 -125.19413 0.3998038 -0.57971064 1.6259563 0.15316573 -125.19413 0 1910900 -125.19413 -125.19413 0.17558427 0.76077393 0.43467015 -0.66869127 -125.19413 0 1911000 -125.19413 -125.19413 0.051704692 0.028853941 0.42334256 -0.29708243 -125.19413 0 1911100 -125.19413 -125.19413 -0.12176807 -0.1664297 -0.21662057 0.017746053 -125.19413 0 1911200 -125.19413 -125.19413 0.06896322 0.13732862 0.062428329 0.0071327143 -125.19413 0 1911300 -125.19413 -125.19413 0.0063515871 0.0064681763 0.0066778668 0.0059087182 -125.19413 0 1911400 -125.19413 -125.19413 0.00015700829 0.00010643285 0.00013241259 0.00023217943 -125.19413 0 1911500 -125.19413 -125.19413 5.6516827e-06 7.7715524e-06 6.1328439e-06 3.0506518e-06 -125.19413 0 1911600 -125.19413 -125.19413 1.8034988e-07 3.9129716e-07 2.5042742e-07 -1.0067495e-07 -125.19413 0 1911700 -125.19413 -125.19413 5.4230218e-09 1.4862075e-09 8.2642288e-09 6.5186291e-09 -125.19413 0 1911791 -125.19413 -125.19413 -3.8048045e-10 -4.4733775e-10 -2.3649542e-10 -4.5760818e-10 -125.19413 0 Loop time of 3.40688 on 1 procs for 1211 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.188905527 -125.194128613 -125.194128613 Force two-norm initial, final = 0.954821 2.80025e-12 Force max component initial, final = 0.93354 1.13257e-12 Final line search alpha, max atom move = 1 1.13257e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7201 | 2.7201 | 2.7201 | 0.0 | 79.84 Neigh | 0.2529 | 0.2529 | 0.2529 | 0.0 | 7.42 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 3.17 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.04 Other | | 0.3244 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 116 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 : 1911791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911791 -125.25765 -125.25765 -138.29178 17.808895 -2.5406945 -430.14355 -125.25765 0 1911800 -125.26239 -125.26239 -14.569497 62.017188 75.366941 -181.09262 -125.26239 0 1911900 -125.26452 -125.26452 -1.0895977 0.016879266 -1.5299908 -1.7556817 -125.26452 0 1912000 -125.26461 -125.26461 1.9990025 -0.8983949 4.6123017 2.2831007 -125.26461 0 1912100 -125.26461 -125.26461 0.01993819 0.061735655 0.043233192 -0.045154277 -125.26461 0 1912200 -125.26461 -125.26461 0.089985219 0.066214758 0.17587241 0.027868485 -125.26461 0 1912300 -125.26461 -125.26461 0.031635187 0.035199824 0.09821545 -0.038509714 -125.26461 0 1912400 -125.26461 -125.26461 0.016832819 -0.011389103 0.050771179 0.01111638 -125.26461 0 1912500 -125.26461 -125.26461 0.00066375675 0.0019526776 -0.00041874667 0.00045733935 -125.26461 0 1912600 -125.26461 -125.26461 -1.2809513e-05 -5.3097398e-06 -6.0304463e-06 -2.7088353e-05 -125.26461 0 1912700 -125.26461 -125.26461 -2.0498974e-07 -1.9792711e-07 -1.7901698e-07 -2.3802514e-07 -125.26461 0 1912793 -125.26461 -125.26461 2.3799947e-09 -4.5234886e-09 -4.9266346e-10 1.2156136e-08 -125.26461 0 Loop time of 3.10309 on 1 procs for 1002 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.257645365 -125.264608782 -125.264608782 Force two-norm initial, final = 1.08821 3.47538e-11 Force max component initial, final = 1.06412 3.00731e-11 Final line search alpha, max atom move = 1 3.00731e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3754 | 2.3754 | 2.3754 | 0.0 | 76.55 Neigh | 0.31575 | 0.31575 | 0.31575 | 0.0 | 10.18 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 4.80 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.04 Other | | 0.2616 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 Neighbor list builds = 171 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912793 -125.33712 -125.33712 -157.0814 11.210642 -0.064307449 -482.39054 -125.33712 0 1912800 -125.34298 -125.34298 -18.821028 -23.554433 -24.267595 -8.641055 -125.34298 0 1912900 -125.34586 -125.34586 8.948208 20.213595 4.875438 1.7555908 -125.34586 0 1913000 -125.34597 -125.34597 3.9345835 7.0608452 8.3725832 -3.6296781 -125.34597 0 1913100 -125.34598 -125.34598 -0.014080042 -0.14456612 -0.12676687 0.22909286 -125.34598 0 1913200 -125.34598 -125.34598 0.0840806 0.067651711 0.064580106 0.12000998 -125.34598 0 1913300 -125.34598 -125.34598 -0.0016186354 -0.0021873066 -0.0010862807 -0.0015823189 -125.34598 0 1913400 -125.34598 -125.34598 0.00023286393 -7.9733091e-05 0.00056258485 0.00021574003 -125.34598 0 1913500 -125.34598 -125.34598 2.2626171e-06 2.4102239e-06 1.9566852e-06 2.4209421e-06 -125.34598 0 1913600 -125.34598 -125.34598 1.4565359e-09 7.9829377e-10 2.1908818e-09 1.380432e-09 -125.34598 0 1913642 -125.34598 -125.34598 5.9242312e-10 2.9650141e-09 1.5930507e-09 -2.7807954e-09 -125.34598 0 Loop time of 2.71935 on 1 procs for 849 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.33711867 -125.345975989 -125.345975989 Force two-norm initial, final = 1.2193 1.11536e-11 Force max component initial, final = 1.19278 7.32669e-12 Final line search alpha, max atom move = 1 7.32669e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9091 | 1.9091 | 1.9091 | 0.0 | 70.20 Neigh | 0.42195 | 0.42195 | 0.42195 | 0.0 | 15.52 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 4.65 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2606 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48687 ave 48687 max 48687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48687 Ave neighs/atom = 419.716 Neighbor list builds = 206 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 : 1913642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913642 -125.4266 -125.4266 -170.96617 1.3138245 2.6138887 -516.82622 -125.4266 0 1913700 -125.43686 -125.43686 0.36282108 3.7977622 -1.4673727 -1.2419262 -125.43686 0 1913800 -125.43712 -125.43712 -0.27992918 0.16815695 0.23637515 -1.2443196 -125.43712 0 1913900 -125.43715 -125.43715 0.14462582 -0.11928907 0.31405134 0.2391152 -125.43715 0 1914000 -125.43715 -125.43715 0.021529223 -0.14561178 0.023643654 0.18655579 -125.43715 0 1914100 -125.43715 -125.43715 0.0013379197 -0.00071030255 0.0044964788 0.00022758271 -125.43715 0 1914200 -125.43715 -125.43715 -0.0011786421 -0.00079291953 -0.0013809869 -0.00136202 -125.43715 0 1914300 -125.43715 -125.43715 -7.2099156e-06 -4.7236326e-05 2.6135291e-05 -5.2871202e-07 -125.43715 0 1914400 -125.43715 -125.43715 8.9991427e-09 -7.1466425e-09 -2.9798118e-09 3.7123882e-08 -125.43715 0 1914409 -125.43715 -125.43715 -2.6888449e-08 -1.9456366e-08 -7.1062777e-08 9.8537958e-09 -125.43715 0 Loop time of 2.36514 on 1 procs for 767 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.426595213 -125.437145863 -125.437145863 Force two-norm initial, final = 1.30657 1.8514e-10 Force max component initial, final = 1.27721 1.75521e-10 Final line search alpha, max atom move = 1 1.75521e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7045 | 1.7045 | 1.7045 | 0.0 | 72.07 Neigh | 0.28286 | 0.28286 | 0.28286 | 0.0 | 11.96 Comm | 0.094645 | 0.094645 | 0.094645 | 0.0 | 4.00 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Other | | 0.2822 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914409 -125.52373 -125.52373 -181.96945 -13.840376 9.2966954 -541.36467 -125.52373 0 1914500 -125.53531 -125.53531 3.9697334 -18.070803 12.989583 16.99042 -125.53531 0 1914600 -125.53547 -125.53547 -0.65595541 1.9386224 -2.3216825 -1.5848062 -125.53547 0 1914700 -125.53548 -125.53548 0.19329174 -0.34652984 -0.11133461 1.0377397 -125.53548 0 1914800 -125.53548 -125.53548 0.0072962626 0.0028435675 0.0057877239 0.013257496 -125.53548 0 1914900 -125.53548 -125.53548 0.0010669864 0.0010123883 0.0011802068 0.0010083642 -125.53548 0 1915000 -125.53548 -125.53548 1.3810404e-05 -7.1503299e-06 6.373374e-05 -1.5152199e-05 -125.53548 0 1915036 -125.53548 -125.53548 -0.00010788272 -0.00038663595 1.2699067e-05 5.0288736e-05 -125.53548 0 Loop time of 1.94596 on 1 procs for 627 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 = -125.52373049 -125.535476171 -125.535476171 Force two-norm initial, final = 1.36905 9.64336e-07 Force max component initial, final = 1.33705 9.54211e-07 Final line search alpha, max atom move = 1 9.54211e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 71.01 Neigh | 0.30442 | 0.30442 | 0.30442 | 0.0 | 15.64 Comm | 0.0703 | 0.0703 | 0.0703 | 0.0 | 3.61 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.03 Other | | 0.1885 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48649 ave 48649 max 48649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48649 Ave neighs/atom = 419.388 Neighbor list builds = 149 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 : 1915036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915036 -125.62385 -125.62385 -182.09914 -35.258815 20.204826 -531.24343 -125.62385 0 1915100 -125.63502 -125.63502 6.7614878 8.0853397 14.107919 -1.9087956 -125.63502 0 1915200 -125.63549 -125.63549 -0.4411492 -0.53597831 -0.32733878 -0.46013052 -125.63549 0 1915300 -125.63552 -125.63552 -0.056431712 -0.087103642 -1.0039554 0.9217639 -125.63552 0 1915400 -125.63552 -125.63552 -0.002740278 -0.004010654 -0.0020331372 -0.0021770427 -125.63552 0 1915500 -125.63552 -125.63552 0.026379643 0.062487173 -0.0024427777 0.019094534 -125.63552 0 1915600 -125.63552 -125.63552 5.2746865e-05 0.00034635177 0.00014239921 -0.00033051038 -125.63552 0 1915700 -125.63552 -125.63552 1.0621906e-05 2.0043769e-05 1.3380946e-05 -1.5589967e-06 -125.63552 0 1915800 -125.63552 -125.63552 -3.5772602e-09 3.9064586e-09 8.7293121e-09 -2.3367551e-08 -125.63552 0 1915900 -125.63552 -125.63552 4.9780753e-10 1.2453733e-09 -6.6187907e-10 9.0992838e-10 -125.63552 0 1915926 -125.63552 -125.63552 2.578004e-10 -3.4015038e-10 1.4664849e-09 -3.5293327e-10 -125.63552 0 Loop time of 2.72834 on 1 procs for 890 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.623854297 -125.635522185 -125.635522185 Force two-norm initial, final = 1.3473 4.71517e-12 Force max component initial, final = 1.31126 3.61766e-12 Final line search alpha, max atom move = 1 3.61766e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1257 | 2.1257 | 2.1257 | 0.0 | 77.91 Neigh | 0.25455 | 0.25455 | 0.25455 | 0.0 | 9.33 Comm | 0.07064 | 0.07064 | 0.07064 | 0.0 | 2.59 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.03 Other | | 0.2763 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48688 ave 48688 max 48688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48688 Ave neighs/atom = 419.724 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915926 -125.71864 -125.71864 -171.76104 -60.278813 33.953453 -488.95775 -125.71864 0 1916000 -125.72826 -125.72826 -3.0711313 -2.3430767 -2.4957801 -4.3745372 -125.72826 0 1916100 -125.72848 -125.72848 7.5388589 2.1115486 19.004948 1.5000798 -125.72848 0 1916200 -125.72849 -125.72849 -0.16837074 0.024906246 -0.23419993 -0.29581855 -125.72849 0 1916300 -125.72849 -125.72849 0.1181129 -0.02372942 0.23795564 0.1401125 -125.72849 0 1916400 -125.72849 -125.72849 -0.15328193 -0.078151289 -0.022401475 -0.35929303 -125.72849 0 1916500 -125.72849 -125.72849 -0.018756148 -0.0062955202 -0.032372206 -0.017600717 -125.72849 0 1916600 -125.72849 -125.72849 0.0060516003 0.0057393988 -0.028947971 0.041363373 -125.72849 0 1916700 -125.72849 -125.72849 -0.0034364242 -0.0053906801 -0.0012624158 -0.0036561766 -125.72849 0 1916800 -125.72849 -125.72849 5.0011127e-06 -2.5866869e-05 -9.6004204e-05 0.00013687441 -125.72849 0 1916900 -125.72849 -125.72849 -6.1251089e-06 -4.5918584e-06 -8.3354978e-06 -5.4479706e-06 -125.72849 0 1917000 -125.72849 -125.72849 8.5569247e-09 -2.2193968e-08 5.9123254e-08 -1.1258513e-08 -125.72849 0 1917100 -125.72849 -125.72849 2.6621946e-10 2.3211931e-09 -6.9407324e-10 -8.2846147e-10 -125.72849 0 1917105 -125.72849 -125.72849 1.3420515e-10 -1.2267399e-09 1.3033761e-09 3.2597925e-10 -125.72849 0 Loop time of 3.46712 on 1 procs for 1179 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.718636288 -125.728489052 -125.728489052 Force two-norm initial, final = 1.24812 7.57897e-12 Force max component initial, final = 1.20618 3.21344e-12 Final line search alpha, max atom move = 1 3.21344e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6102 | 2.6102 | 2.6102 | 0.0 | 75.28 Neigh | 0.34847 | 0.34847 | 0.34847 | 0.0 | 10.05 Comm | 0.1231 | 0.1231 | 0.1231 | 0.0 | 3.55 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.04 Other | | 0.3838 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 419.931 Neighbor list builds = 163 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917105 -125.79652 -125.79652 -138.15057 -85.955192 57.061018 -385.55755 -125.79652 0 1917200 -125.80256 -125.80256 7.7304594 10.72908 7.6688812 4.7934172 -125.80256 0 1917300 -125.80268 -125.80268 0.71721989 1.3689083 -1.4586785 2.2414298 -125.80268 0 1917400 -125.80268 -125.80268 0.059260313 0.47116027 -0.15700409 -0.13637524 -125.80268 0 1917500 -125.80268 -125.80268 -0.15827547 -0.20188702 -0.1636863 -0.1092531 -125.80268 0 1917600 -125.80268 -125.80268 -2.2539915e-05 -0.00038089285 0.0002548741 5.8399006e-05 -125.80268 0 1917700 -125.80268 -125.80268 0.00063012519 0.00085773184 0.00093596888 9.6674834e-05 -125.80268 0 1917800 -125.80268 -125.80268 -0.0016195242 -0.0048389542 -0.0050485155 0.0050288971 -125.80268 0 1917900 -125.80268 -125.80268 -2.137765e-07 -9.7692499e-06 -4.9919914e-08 9.1778403e-06 -125.80268 0 1917955 -125.80268 -125.80268 -1.7839609e-07 -7.8342618e-08 -6.66564e-08 -3.9018926e-07 -125.80268 0 Loop time of 2.55636 on 1 procs for 850 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.796522744 -125.802684787 -125.802684787 Force two-norm initial, final = 1.00814 1.09435e-09 Force max component initial, final = 0.950612 9.62129e-10 Final line search alpha, max atom move = 1 9.62129e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9133 | 1.9133 | 1.9133 | 0.0 | 74.85 Neigh | 0.29191 | 0.29191 | 0.29191 | 0.0 | 11.42 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 4.32 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.03 Other | | 0.2396 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48752 ave 48752 max 48752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48752 Ave neighs/atom = 420.276 Neighbor list builds = 158 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917955 -125.84504 -125.84504 -89.315163 -111.63971 83.495836 -239.80161 -125.84504 0 1918000 -125.84719 -125.84719 1.1001247 5.0465507 -1.676829 -0.069347504 -125.84719 0 1918100 -125.84732 -125.84732 0.040725652 -0.035523494 -0.057413243 0.21511369 -125.84732 0 1918200 -125.84732 -125.84732 0.018065943 0.040926703 0.0029311872 0.010339937 -125.84732 0 1918300 -125.84732 -125.84732 0.0048774204 0.017382075 0.010187823 -0.012937636 -125.84732 0 1918400 -125.84732 -125.84732 0.00033151416 0.00033816272 -0.0017668398 0.0024232196 -125.84732 0 1918500 -125.84732 -125.84732 9.1988025e-08 1.3794561e-06 4.6965204e-07 -1.5731441e-06 -125.84732 0 1918600 -125.84732 -125.84732 -6.5090053e-09 9.5026508e-09 2.2580884e-08 -5.1610551e-08 -125.84732 0 1918678 -125.84732 -125.84732 1.1522342e-09 8.96932e-10 3.8252924e-10 2.1772412e-09 -125.84732 0 Loop time of 2.15216 on 1 procs for 723 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.845040257 -125.847318747 -125.847318747 Force two-norm initial, final = 0.696777 6.08156e-12 Force max component initial, final = 0.59101 5.36631e-12 Final line search alpha, max atom move = 1 5.36631e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 80.78 Neigh | 0.16476 | 0.16476 | 0.16476 | 0.0 | 7.66 Comm | 0.070005 | 0.070005 | 0.070005 | 0.0 | 3.25 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.04 Other | | 0.1779 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 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 : 1918678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918678 -125.85777 -125.85777 -20.494547 -121.05843 112.59609 -53.021301 -125.85777 0 1918700 -125.85793 -125.85793 -10.621069 -12.920918 -1.0282455 -17.914044 -125.85793 0 1918800 -125.85794 -125.85794 -0.077840584 0.22530492 -0.053447096 -0.40537957 -125.85794 0 1918900 -125.85794 -125.85794 -0.3893842 -0.64454886 -0.33125924 -0.1923445 -125.85794 0 1919000 -125.85794 -125.85794 -0.056317266 -0.88382663 0.0056602847 0.70921454 -125.85794 0 1919100 -125.85794 -125.85794 0.029889098 0.038921356 0.048275296 0.0024706425 -125.85794 0 1919200 -125.85794 -125.85794 -0.0010499858 -0.0014958361 0.0025725376 -0.004226659 -125.85794 0 1919300 -125.85794 -125.85794 -0.00530066 -0.000869045 -0.0022851604 -0.012747775 -125.85794 0 1919400 -125.85794 -125.85794 0.0068827521 0.01029835 0.0079656793 0.0023842275 -125.85794 0 1919500 -125.85794 -125.85794 1.8929966e-06 -0.00038228496 6.6057638e-05 0.00032190631 -125.85794 0 1919600 -125.85794 -125.85794 -2.1793815e-06 -2.9142513e-06 -2.4591075e-06 -1.1647856e-06 -125.85794 0 1919700 -125.85794 -125.85794 -5.4804138e-09 -1.0389881e-08 -3.1448934e-09 -2.9064672e-09 -125.85794 0 1919738 -125.85794 -125.85794 -4.5283481e-10 5.20835e-10 2.0439146e-09 -3.923254e-09 -125.85794 0 Loop time of 2.98419 on 1 procs for 1060 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.857765088 -125.8579414 -125.8579414 Force two-norm initial, final = 0.428966 1.6375e-11 Force max component initial, final = 0.298286 9.66696e-12 Final line search alpha, max atom move = 1 9.66696e-12 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3654 | 2.3654 | 2.3654 | 0.0 | 79.26 Neigh | 0.10352 | 0.10352 | 0.10352 | 0.0 | 3.47 Comm | 0.15856 | 0.15856 | 0.15856 | 0.0 | 5.31 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.04 Other | | 0.3553 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919738 -125.83846 -125.83846 38.387675 -119.68744 125.67171 109.17876 -125.83846 0 1919800 -125.83896 -125.83896 2.7024216 -2.9111893 11.712825 -0.69437044 -125.83896 0 1919900 -125.83897 -125.83897 0.024158398 0.076036593 -0.20438989 0.20082849 -125.83897 0 1920000 -125.83897 -125.83897 -0.064305646 -0.064805709 -0.087886341 -0.040224886 -125.83897 0 1920100 -125.83897 -125.83897 0.046243099 0.032901012 0.034650671 0.071177615 -125.83897 0 1920200 -125.83897 -125.83897 -0.03670119 -0.03423147 -0.023171682 -0.052700418 -125.83897 0 1920300 -125.83897 -125.83897 1.2426057e-05 2.2622805e-05 -4.0553263e-05 5.5208629e-05 -125.83897 0 1920400 -125.83897 -125.83897 9.0454981e-05 -1.6640522e-05 0.00024635684 4.164863e-05 -125.83897 0 1920500 -125.83897 -125.83897 1.6945004e-06 4.33713e-06 1.9535915e-06 -1.2072203e-06 -125.83897 0 1920507 -125.83897 -125.83897 -1.1107483e-08 -1.0854663e-08 -1.1602639e-08 -1.0865148e-08 -125.83897 0 Loop time of 2.22817 on 1 procs for 769 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.838462924 -125.83897414 -125.83897414 Force two-norm initial, final = 0.509097 8.5896e-11 Force max component initial, final = 0.309637 2.8584e-11 Final line search alpha, max atom move = 1 2.8584e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8025 | 1.8025 | 1.8025 | 0.0 | 80.89 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 5.01 Comm | 0.070104 | 0.070104 | 0.070104 | 0.0 | 3.15 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.2428 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 1920507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920507 -125.87238 -125.87238 -71.505059 -14.178573 -12.215765 -188.12084 -125.87238 0 1920600 -125.87374 -125.87374 -1.0877249 -3.9959921 -0.68596229 1.4187797 -125.87374 0 1920700 -125.87375 -125.87375 0.20779045 -0.017725355 -0.18975897 0.83085569 -125.87375 0 1920800 -125.87375 -125.87375 -0.032129294 -0.18143176 0.066942003 0.018101873 -125.87375 0 1920900 -125.87375 -125.87375 0.19987205 0.29702476 0.19102365 0.11156774 -125.87375 0 1921000 -125.87375 -125.87375 -0.0085780763 -0.066943283 -0.047930916 0.08913997 -125.87375 0 1921100 -125.87375 -125.87375 9.6154077e-05 0.0004275223 -8.1551523e-05 -5.7508549e-05 -125.87375 0 1921200 -125.87375 -125.87375 -6.0380231e-05 -0.00013322984 -4.2575333e-05 -5.335516e-06 -125.87375 0 1921300 -125.87375 -125.87375 1.1117161e-07 1.0477887e-07 4.4585661e-08 1.8415029e-07 -125.87375 0 1921333 -125.87375 -125.87375 -3.956669e-09 -2.7610538e-09 -4.5356549e-09 -4.5732982e-09 -125.87375 0 Loop time of 2.48355 on 1 procs for 826 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.87238173 -125.873753201 -125.873753201 Force two-norm initial, final = 0.477736 2.26721e-11 Force max component initial, final = 0.463547 1.12696e-11 Final line search alpha, max atom move = 1 1.12696e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.902 | 1.902 | 1.902 | 0.0 | 76.58 Neigh | 0.24533 | 0.24533 | 0.24533 | 0.0 | 9.88 Comm | 0.13679 | 0.13679 | 0.13679 | 0.0 | 5.51 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.1983 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921333 -125.83926 -125.83926 71.833922 -117.18632 141.4233 191.26479 -125.83926 0 1921400 -125.84059 -125.84059 -0.80731771 -2.1548986 -1.8624323 1.5953778 -125.84059 0 1921500 -125.84064 -125.84064 -0.018659109 -0.013527082 -0.031717999 -0.010732247 -125.84064 0 1921600 -125.84064 -125.84064 0.01857146 0.076257067 0.039429178 -0.059971864 -125.84064 0 1921700 -125.84064 -125.84064 -0.063826642 -0.05494952 -0.054945764 -0.081584643 -125.84064 0 1921800 -125.84064 -125.84064 -0.0093422536 -0.043883463 0.15643395 -0.14057724 -125.84064 0 1921900 -125.84064 -125.84064 -0.0019108537 0.00066810111 -0.0029460524 -0.0034546098 -125.84064 0 1922000 -125.84064 -125.84064 0.00045607738 0.00038294871 0.0011677492 -0.00018246575 -125.84064 0 1922100 -125.84064 -125.84064 4.6487613e-06 6.8564169e-06 3.0583103e-06 4.0315568e-06 -125.84064 0 1922200 -125.84064 -125.84064 -1.0807946e-09 1.0633014e-08 3.7848591e-08 -5.1723989e-08 -125.84064 0 1922300 -125.84064 -125.84064 -9.660206e-09 -2.234687e-08 4.6019459e-10 -7.0939426e-09 -125.84064 0 1922310 -125.84064 -125.84064 -9.4413416e-09 -2.2493344e-08 9.4979789e-10 -6.7804782e-09 -125.84064 0 Loop time of 2.8136 on 1 procs for 977 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.839264429 -125.840638636 -125.840638636 Force two-norm initial, final = 0.662359 5.8814e-11 Force max component initial, final = 0.471207 5.54385e-11 Final line search alpha, max atom move = 1 5.54385e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2831 | 2.2831 | 2.2831 | 0.0 | 81.14 Neigh | 0.1619 | 0.1619 | 0.1619 | 0.0 | 5.75 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 4.01 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.04 Other | | 0.2546 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 1922310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922310 -125.79454 -125.79454 94.683249 -99.939377 129.15121 254.83792 -125.79454 0 1922400 -125.79684 -125.79684 0.24264403 -1.1432736 1.7524485 0.11875727 -125.79684 0 1922500 -125.79687 -125.79687 0.24066168 0.23150649 0.2073425 0.28313605 -125.79687 0 1922600 -125.79687 -125.79687 -0.51100229 -0.80557695 -0.48484196 -0.24258796 -125.79687 0 1922700 -125.79687 -125.79687 0.0016339079 -0.015207711 0.0093040221 0.010805413 -125.79687 0 1922800 -125.79687 -125.79687 0.00059225489 -0.0011893997 0.0055150977 -0.0025489333 -125.79687 0 1922900 -125.79687 -125.79687 0.0013377177 0.00080392881 0.0014148595 0.0017943648 -125.79687 0 1923000 -125.79687 -125.79687 0.00023781987 0.00032738009 0.00012575808 0.00026032144 -125.79687 0 1923100 -125.79687 -125.79687 5.4445242e-08 8.6522368e-08 2.2885703e-08 5.3927656e-08 -125.79687 0 1923180 -125.79687 -125.79687 -1.5656801e-09 -3.779361e-10 -2.5505315e-09 -1.7685727e-09 -125.79687 0 Loop time of 2.51799 on 1 procs for 870 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.794538935 -125.796870278 -125.796870278 Force two-norm initial, final = 0.759904 8.3373e-12 Force max component initial, final = 0.627937 6.2853e-12 Final line search alpha, max atom move = 1 6.2853e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0807 | 2.0807 | 2.0807 | 0.0 | 82.63 Neigh | 0.16106 | 0.16106 | 0.16106 | 0.0 | 6.40 Comm | 0.063312 | 0.063312 | 0.063312 | 0.0 | 2.51 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.04 Other | | 0.2117 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923180 -125.74899 -125.74899 99.313736 -83.572736 113.7393 267.77464 -125.74899 0 1923200 -125.75111 -125.75111 -0.46631958 -14.885526 -11.23548 24.722047 -125.75111 0 1923300 -125.75147 -125.75147 -7.6568785 -9.3265749 -7.0445288 -6.5995318 -125.75147 0 1923400 -125.75148 -125.75148 -0.20575639 -0.1034731 -0.51869131 0.0048952373 -125.75148 0 1923500 -125.75148 -125.75148 -0.54811035 -0.057957174 -1.4217775 -0.16459634 -125.75148 0 1923600 -125.75148 -125.75148 0.085619391 0.033630462 0.059597151 0.16363056 -125.75148 0 1923700 -125.75148 -125.75148 -0.18014961 -0.18626354 -0.1871296 -0.16705568 -125.75148 0 1923800 -125.75148 -125.75148 0.015867863 0.014703443 0.0098245904 0.023075556 -125.75148 0 1923900 -125.75148 -125.75148 -0.019624716 -0.042212128 0.040844916 -0.057506936 -125.75148 0 1924000 -125.75148 -125.75148 -0.0049431416 -0.0083073028 -0.0068427331 0.00032061109 -125.75148 0 1924100 -125.75148 -125.75148 0.00058252455 0.003531922 -0.00036114328 -0.0014232051 -125.75148 0 1924124 -125.75148 -125.75148 0.0083843738 0.014972026 0.006150519 0.0040305764 -125.75148 0 Loop time of 2.82115 on 1 procs for 944 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 = -125.748986327 -125.75148073 -125.75148073 Force two-norm initial, final = 0.761315 4.22412e-05 Force max component initial, final = 0.659968 3.6915e-05 Final line search alpha, max atom move = 1 3.6915e-05 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1811 | 2.1811 | 2.1811 | 0.0 | 77.31 Neigh | 0.17478 | 0.17478 | 0.17478 | 0.0 | 6.20 Comm | 0.13093 | 0.13093 | 0.13093 | 0.0 | 4.64 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.04 Other | | 0.333 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924124 -125.70834 -125.70834 90.551539 -65.080899 94.519064 242.21645 -125.70834 0 1924200 -125.71034 -125.71034 0.50548286 0.035200516 1.6233009 -0.14205281 -125.71034 0 1924300 -125.71038 -125.71038 -0.44394675 -1.2971202 0.22938185 -0.26410187 -125.71038 0 1924400 -125.71038 -125.71038 -0.2865128 -0.77904479 0.40311023 -0.48360385 -125.71038 0 1924500 -125.71038 -125.71038 -0.57710825 0.60722256 -1.5944158 -0.74413145 -125.71038 0 1924600 -125.71038 -125.71038 -0.002545639 -0.0046125631 -0.00090319853 -0.0021211553 -125.71038 0 1924700 -125.71038 -125.71038 0.0020203582 -0.00020663071 0.005567255 0.00070045035 -125.71038 0 1924706 -125.71038 -125.71038 0.002588869 0.0011005355 0.0046677688 0.0019983027 -125.71038 0 Loop time of 1.78642 on 1 procs for 582 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.708337553 -125.710382511 -125.710382511 Force two-norm initial, final = 0.674842 1.48624e-05 Force max component initial, final = 0.597123 1.15091e-05 Final line search alpha, max atom move = 1 1.15091e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 75.36 Neigh | 0.17973 | 0.17973 | 0.17973 | 0.0 | 10.06 Comm | 0.051485 | 0.051485 | 0.051485 | 0.0 | 2.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Other | | 0.2081 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48676 ave 48676 max 48676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48676 Ave neighs/atom = 419.621 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 : 1924706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924706 -125.67577 -125.67577 71.637519 -49.299779 69.671111 194.54123 -125.67577 0 1924800 -125.67708 -125.67708 1.5037543 -2.0858935 4.1040554 2.493101 -125.67708 0 1924900 -125.6771 -125.6771 0.40298122 -0.56796475 0.61445334 1.1624551 -125.6771 0 1925000 -125.6771 -125.6771 -0.096551263 -0.79744749 0.6046198 -0.096826097 -125.6771 0 1925100 -125.6771 -125.6771 -0.18635214 0.40804852 -0.59353197 -0.37357297 -125.6771 0 1925200 -125.6771 -125.6771 -0.022673482 -0.11209676 0.06059712 -0.016520803 -125.6771 0 1925300 -125.6771 -125.6771 0.0093739941 0.0078479825 0.0031428043 0.017131196 -125.6771 0 1925400 -125.6771 -125.6771 -0.014382484 -0.01896735 -0.02570669 0.0015265887 -125.6771 0 1925500 -125.6771 -125.6771 -0.00064515196 -0.0002815981 -0.00063074632 -0.0010231115 -125.6771 0 1925600 -125.6771 -125.6771 -5.6571181e-05 -4.8467662e-05 -5.1016055e-05 -7.0229828e-05 -125.6771 0 1925700 -125.6771 -125.6771 -3.4224162e-08 2.4526112e-08 -1.2662547e-07 -5.73131e-10 -125.6771 0 1925800 -125.6771 -125.6771 8.8522501e-09 -1.3166888e-08 1.623384e-08 2.3489798e-08 -125.6771 0 1925900 -125.6771 -125.6771 4.3933789e-10 -9.0972639e-10 7.6254014e-10 1.4651999e-09 -125.6771 0 1925959 -125.6771 -125.6771 9.8100458e-11 9.5073854e-12 -3.2452386e-11 3.1724638e-10 -125.6771 0 Loop time of 3.6302 on 1 procs for 1253 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.675769846 -125.677104332 -125.677104332 Force two-norm initial, final = 0.535338 1.20375e-12 Force max component initial, final = 0.479702 7.82247e-13 Final line search alpha, max atom move = 1 7.82247e-13 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9467 | 2.9467 | 2.9467 | 0.0 | 81.17 Neigh | 0.21 | 0.21 | 0.21 | 0.0 | 5.78 Comm | 0.096517 | 0.096517 | 0.096517 | 0.0 | 2.66 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.04 Other | | 0.3754 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925959 -125.65289 -125.65289 50.526685 -32.185214 46.033636 137.73163 -125.65289 0 1926000 -125.65351 -125.65351 4.8098486 -0.066399089 9.2345964 5.2613484 -125.65351 0 1926100 -125.65356 -125.65356 -0.58008968 -1.8781205 -0.098707787 0.2365593 -125.65356 0 1926200 -125.65356 -125.65356 0.1866337 0.34610363 0.13803587 0.075761604 -125.65356 0 1926300 -125.65356 -125.65356 -0.015275035 -0.03650215 -0.029555042 0.020232087 -125.65356 0 1926400 -125.65356 -125.65356 0.00013135264 -4.043877e-05 0.0002344455 0.00020005118 -125.65356 0 1926500 -125.65356 -125.65356 -5.1866154e-08 -5.1278072e-07 -4.2743274e-07 7.8461499e-07 -125.65356 0 1926600 -125.65356 -125.65356 2.2010155e-08 2.9085497e-08 2.6461325e-08 1.0483645e-08 -125.65356 0 1926604 -125.65356 -125.65356 -6.464491e-09 -4.9057551e-09 1.3410199e-08 -2.7897917e-08 -125.65356 0 Loop time of 1.85437 on 1 procs for 645 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 = -125.65288598 -125.653556935 -125.653556935 Force two-norm initial, final = 0.374954 7.74625e-11 Force max component initial, final = 0.339683 6.88025e-11 Final line search alpha, max atom move = 1 6.88025e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.518 | 1.518 | 1.518 | 0.0 | 81.86 Neigh | 0.096668 | 0.096668 | 0.096668 | 0.0 | 5.21 Comm | 0.06639 | 0.06639 | 0.06639 | 0.0 | 3.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.04 Other | | 0.1725 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 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 : 1926604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926604 -125.64056 -125.64056 28.659939 -17.511225 26.74002 76.751022 -125.64056 0 1926700 -125.64076 -125.64076 0.29918005 0.36449977 0.57121979 -0.038179409 -125.64076 0 1926800 -125.64077 -125.64077 -0.021479033 -0.040835254 0.079424261 -0.10302611 -125.64077 0 1926900 -125.64077 -125.64077 0.0016555507 -0.0042325251 -0.00057525389 0.0097744312 -125.64077 0 1927000 -125.64077 -125.64077 0.00020072132 -0.00020874034 0.00043767647 0.00037322782 -125.64077 0 1927100 -125.64077 -125.64077 1.5604473e-07 1.9773474e-06 -3.4555131e-07 -1.1636619e-06 -125.64077 0 1927200 -125.64077 -125.64077 2.0932483e-08 2.8058187e-08 1.8082545e-08 1.6656719e-08 -125.64077 0 1927300 -125.64077 -125.64077 1.7000944e-09 4.3095825e-09 -5.3653017e-10 1.3272308e-09 -125.64077 0 1927392 -125.64077 -125.64077 3.1216634e-09 3.9147715e-09 2.9560837e-09 2.4941351e-09 -125.64077 0 Loop time of 2.26732 on 1 procs for 788 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.640560615 -125.64076541 -125.64076541 Force two-norm initial, final = 0.209373 1.37051e-11 Force max component initial, final = 0.189314 9.65715e-12 Final line search alpha, max atom move = 1 9.65715e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9129 | 1.9129 | 1.9129 | 0.0 | 84.37 Neigh | 0.07148 | 0.07148 | 0.07148 | 0.0 | 3.15 Comm | 0.089547 | 0.089547 | 0.089547 | 0.0 | 3.95 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.1923 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 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 : 1927392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927392 -125.63908 -125.63908 3.8320951 -2.3919988 3.4832644 10.40502 -125.63908 0 1927400 -125.63909 -125.63909 -0.35095241 -0.38014548 -0.61106122 -0.061650518 -125.63909 0 1927500 -125.63909 -125.63909 -0.018484838 -0.029168779 -0.030010842 0.0037251075 -125.63909 0 1927600 -125.63909 -125.63909 -0.0099258846 -0.010191277 -0.0014918378 -0.018094539 -125.63909 0 1927700 -125.63909 -125.63909 -0.015301763 -0.028336379 -0.045267805 0.027698895 -125.63909 0 1927800 -125.63909 -125.63909 -7.8584532e-05 0.00066449538 -0.00096980064 6.9551668e-05 -125.63909 0 1927900 -125.63909 -125.63909 -2.2988106e-05 -0.000104148 -2.3415287e-05 5.8598964e-05 -125.63909 0 1928000 -125.63909 -125.63909 -4.3312325e-08 1.3872395e-07 -1.7669299e-07 -9.1967928e-08 -125.63909 0 1928088 -125.63909 -125.63909 -1.8441723e-08 -2.2723992e-08 -1.9230811e-08 -1.3370364e-08 -125.63909 0 Loop time of 1.87735 on 1 procs for 696 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.639082981 -125.639087104 -125.639087104 Force two-norm initial, final = 0.0283549 8.30412e-11 Force max component initial, final = 0.0256671 5.60562e-11 Final line search alpha, max atom move = 1 5.60562e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 84.99 Neigh | 0.022015 | 0.022015 | 0.022015 | 0.0 | 1.17 Comm | 0.046446 | 0.046446 | 0.046446 | 0.0 | 2.47 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.04 Other | | 0.2124 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 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 : 1928088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928088 -125.64844 -125.64844 -21.367 9.1169415 -18.299822 -54.91812 -125.64844 0 1928100 -125.64852 -125.64852 -5.5305832 -12.871194 -9.6103745 5.8898186 -125.64852 0 1928200 -125.64854 -125.64854 0.79456119 -0.95336654 0.74435299 2.5926971 -125.64854 0 1928300 -125.64854 -125.64854 0.1184712 0.21786455 -0.78493395 0.92248301 -125.64854 0 1928400 -125.64854 -125.64854 0.0070137837 -0.0080162872 0.030508358 -0.0014507192 -125.64854 0 1928500 -125.64854 -125.64854 -0.0001384321 -0.00017164698 -0.00015400934 -8.9639988e-05 -125.64854 0 1928600 -125.64854 -125.64854 6.918493e-06 4.4071169e-05 -9.6333068e-05 7.3017378e-05 -125.64854 0 1928700 -125.64854 -125.64854 -1.2692168e-09 1.7378085e-09 -1.3600906e-08 8.0554476e-09 -125.64854 0 1928721 -125.64854 -125.64854 -5.4448592e-10 -8.1507275e-10 -1.0400065e-09 2.2162145e-10 -125.64854 0 Loop time of 1.83611 on 1 procs for 633 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.648440275 -125.648544859 -125.648544859 Force two-norm initial, final = 0.147528 9.41336e-12 Force max component initial, final = 0.135473 2.56538e-12 Final line search alpha, max atom move = 1 2.56538e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 78.95 Neigh | 0.097772 | 0.097772 | 0.097772 | 0.0 | 5.32 Comm | 0.065536 | 0.065536 | 0.065536 | 0.0 | 3.57 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.04 Other | | 0.2224 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48852 ave 48852 max 48852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48852 Ave neighs/atom = 421.138 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 : 1928721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928721 -125.66844 -125.66844 -40.439515 28.583897 -37.577023 -112.32542 -125.66844 0 1928800 -125.6689 -125.6689 0.95520157 0.78207085 -0.22487013 2.308404 -125.6689 0 1928900 -125.66891 -125.66891 0.077613727 -0.027849257 0.32843247 -0.067742028 -125.66891 0 1929000 -125.66891 -125.66891 -0.053971332 -0.096917908 -0.24147116 0.17647507 -125.66891 0 1929100 -125.66891 -125.66891 -0.0077434278 -0.0042398917 0.020878959 -0.039869351 -125.66891 0 1929200 -125.66891 -125.66891 -0.0058754531 -0.03046557 -0.00071723795 0.013556448 -125.66891 0 1929300 -125.66891 -125.66891 -0.00061143045 0.0092754144 -0.0065191806 -0.0045905251 -125.66891 0 1929400 -125.66891 -125.66891 0.00033716573 0.00032894843 0.00020190148 0.00048064729 -125.66891 0 1929500 -125.66891 -125.66891 1.8522149e-06 8.7738285e-06 -5.9535975e-06 2.7364137e-06 -125.66891 0 1929570 -125.66891 -125.66891 3.0657075e-09 7.9131031e-09 -2.3385246e-09 3.622544e-09 -125.66891 0 Loop time of 2.46122 on 1 procs for 849 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.668438124 -125.668909069 -125.668909069 Force two-norm initial, final = 0.30703 2.36132e-11 Force max component initial, final = 0.277071 1.95162e-11 Final line search alpha, max atom move = 1 1.95162e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9833 | 1.9833 | 1.9833 | 0.0 | 80.58 Neigh | 0.10728 | 0.10728 | 0.10728 | 0.0 | 4.36 Comm | 0.086827 | 0.086827 | 0.086827 | 0.0 | 3.53 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2826 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48876 ave 48876 max 48876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48876 Ave neighs/atom = 421.345 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 : 1929570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929570 -125.69839 -125.69839 -61.428444 41.259198 -58.281243 -167.26329 -125.69839 0 1929600 -125.69934 -125.69934 16.297897 12.750028 27.660119 8.4835431 -125.69934 0 1929700 -125.69944 -125.69944 -3.8837333 6.5022551 -8.7692334 -9.3842217 -125.69944 0 1929800 -125.69944 -125.69944 -0.029605005 0.021102265 -0.074214744 -0.035702537 -125.69944 0 1929900 -125.69944 -125.69944 0.051586734 0.061263844 0.029398608 0.064097749 -125.69944 0 1930000 -125.69944 -125.69944 -0.010623602 0.0088727065 0.01411374 -0.054857254 -125.69944 0 1930100 -125.69944 -125.69944 0.0066178914 -0.0025230042 0.01764177 0.0047349082 -125.69944 0 1930200 -125.69944 -125.69944 -0.0075899764 -0.0070184782 -0.0055420467 -0.010209404 -125.69944 0 1930300 -125.69944 -125.69944 -0.027965568 -0.014589966 -0.011730127 -0.057576613 -125.69944 0 1930400 -125.69944 -125.69944 -0.0013712011 -0.00045191597 -0.0020410321 -0.0016206554 -125.69944 0 1930500 -125.69944 -125.69944 2.9636631e-06 -4.9869564e-05 5.9848102e-05 -1.0875484e-06 -125.69944 0 1930600 -125.69944 -125.69944 8.5609422e-06 1.4461756e-05 3.1424007e-06 8.0786697e-06 -125.69944 0 1930700 -125.69944 -125.69944 3.3263982e-09 4.5050658e-08 7.3337572e-08 -1.0840904e-07 -125.69944 0 1930744 -125.69944 -125.69944 -4.4500105e-08 -4.6214596e-08 -2.6345108e-08 -6.0940612e-08 -125.69944 0 Loop time of 3.42858 on 1 procs for 1174 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.698388289 -125.699444083 -125.699444083 Force two-norm initial, final = 0.458145 2.00022e-10 Force max component initial, final = 0.412538 1.50308e-10 Final line search alpha, max atom move = 1 1.50308e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6506 | 2.6506 | 2.6506 | 0.0 | 77.31 Neigh | 0.23407 | 0.23407 | 0.23407 | 0.0 | 6.83 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 5.04 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.04 Other | | 0.3695 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48860 ave 48860 max 48860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48860 Ave neighs/atom = 421.207 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930744 -125.73689 -125.73689 -77.086091 55.585657 -77.216623 -209.62731 -125.73689 0 1930800 -125.73852 -125.73852 0.71278847 2.7469779 1.7336789 -2.3422914 -125.73852 0 1930900 -125.7386 -125.7386 0.311897 0.00028703182 1.5310711 -0.59566708 -125.7386 0 1931000 -125.7386 -125.7386 0.093177558 0.10798227 0.08962977 0.081920632 -125.7386 0 1931100 -125.7386 -125.7386 -0.001464303 -0.0019582338 0.00023850088 -0.0026731761 -125.7386 0 1931200 -125.7386 -125.7386 -0.0017318762 -0.002558369 -0.0029045096 0.00026724997 -125.7386 0 1931300 -125.7386 -125.7386 0.00019981464 -0.001961012 -0.0018954619 0.0044559179 -125.7386 0 1931400 -125.7386 -125.7386 0.001603451 0.00052364798 0.0015418918 0.0027448133 -125.7386 0 1931500 -125.7386 -125.7386 -6.1170514e-06 8.6798626e-07 -6.0429866e-07 -1.8614842e-05 -125.7386 0 1931600 -125.7386 -125.7386 -3.4627837e-08 2.5636781e-07 4.8614714e-08 -4.0886604e-07 -125.7386 0 1931687 -125.7386 -125.7386 5.6514988e-11 1.4748099e-10 -4.5575732e-11 6.7639705e-11 -125.7386 0 Loop time of 2.83961 on 1 procs for 943 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.736886016 -125.738597313 -125.738597313 Force two-norm initial, final = 0.579877 2.34102e-12 Force max component initial, final = 0.516936 5.48879e-13 Final line search alpha, max atom move = 1 5.48879e-13 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2504 | 2.2504 | 2.2504 | 0.0 | 79.25 Neigh | 0.22148 | 0.22148 | 0.22148 | 0.0 | 7.80 Comm | 0.070989 | 0.070989 | 0.070989 | 0.0 | 2.50 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.04 Other | | 0.2955 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 Neighbor list builds = 122 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 : 1931687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931687 -125.78118 -125.78118 -88.297074 70.51552 -94.799227 -240.60751 -125.78118 0 1931700 -125.78301 -125.78301 -26.326715 -75.030901 -23.737023 19.787777 -125.78301 0 1931800 -125.78342 -125.78342 -1.2697082 -6.7474175 1.2372834 1.7010095 -125.78342 0 1931900 -125.78343 -125.78343 0.24505884 0.06078081 0.13264142 0.54175428 -125.78343 0 1932000 -125.78343 -125.78343 -0.036729328 -0.035264243 -0.049975508 -0.024948232 -125.78343 0 1932100 -125.78343 -125.78343 -0.0010021582 -0.0038860179 0.001920398 -0.0010408546 -125.78343 0 1932200 -125.78343 -125.78343 0.0075459484 0.0091756077 0.0095015615 0.003960676 -125.78343 0 1932300 -125.78343 -125.78343 -0.00017616857 0.00029619096 -0.00069820637 -0.00012649031 -125.78343 0 1932400 -125.78343 -125.78343 -1.1511924e-05 7.2256902e-05 -0.00018920181 8.2409133e-05 -125.78343 0 1932467 -125.78343 -125.78343 8.5268451e-09 4.157745e-09 1.7446627e-08 3.976163e-09 -125.78343 0 Loop time of 2.34043 on 1 procs for 780 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 = -125.781180636 -125.783427399 -125.783427399 Force two-norm initial, final = 0.674423 4.56747e-11 Force max component initial, final = 0.593205 4.30067e-11 Final line search alpha, max atom move = 1 4.30067e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 73.94 Neigh | 0.28939 | 0.28939 | 0.28939 | 0.0 | 12.36 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 5.72 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.04 Other | | 0.1857 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48925 ave 48925 max 48925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48925 Ave neighs/atom = 421.767 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 : 1932467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932467 -125.82662 -125.82662 -89.068618 86.360197 -111.7323 -241.83376 -125.82662 0 1932500 -125.82872 -125.82872 -3.3029857 -4.5030266 -4.3260904 -1.07984 -125.82872 0 1932600 -125.82893 -125.82893 3.9589485 2.7594811 10.50469 -1.3873257 -125.82893 0 1932700 -125.82893 -125.82893 -0.082102635 -0.0037803055 -0.13138296 -0.11114464 -125.82893 0 1932800 -125.82893 -125.82893 -0.15537191 -0.14527453 -0.21482775 -0.10601343 -125.82893 0 1932900 -125.82893 -125.82893 -0.0077999111 -0.12727409 -0.057582115 0.16145647 -125.82893 0 1933000 -125.82893 -125.82893 -0.00068649627 0.00061786663 -0.01318402 0.010506665 -125.82893 0 1933100 -125.82893 -125.82893 -0.00022186363 -0.0066124397 0.0038557332 0.0020911156 -125.82893 0 1933200 -125.82893 -125.82893 0.00049867237 -0.00010339807 0.0030453047 -0.0014458895 -125.82893 0 1933296 -125.82893 -125.82893 8.5724173e-07 9.7149993e-06 -2.104922e-07 -6.9327819e-06 -125.82893 0 Loop time of 2.45269 on 1 procs for 829 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 = -125.826619532 -125.828933592 -125.828933592 Force two-norm initial, final = 0.703583 3.151e-08 Force max component initial, final = 0.596084 2.3936e-08 Final line search alpha, max atom move = 1 2.3936e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0359 | 2.0359 | 2.0359 | 0.0 | 83.01 Neigh | 0.16877 | 0.16877 | 0.16877 | 0.0 | 6.88 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 4.32 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.141 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1933296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933296 -125.8654 -125.8654 -72.975784 104.64643 -124.14994 -199.42383 -125.8654 0 1933300 -125.86586 -125.86586 -10.542963 174.18733 10.566044 -216.38226 -125.86586 0 1933400 -125.86702 -125.86702 0.077082559 0.27996868 0.49914095 -0.54786195 -125.86702 0 1933500 -125.86705 -125.86705 -0.29273853 0.41840066 -0.89326667 -0.40334957 -125.86705 0 1933600 -125.86705 -125.86705 0.32497521 0.45940609 0.44065837 0.074861184 -125.86705 0 1933700 -125.86705 -125.86705 -0.34500832 -0.051953215 0.55483991 -1.5379116 -125.86705 0 1933800 -125.86705 -125.86705 -0.13054213 0.026921622 0.14185414 -0.56040215 -125.86705 0 1933900 -125.86705 -125.86705 -0.037743616 0.020196238 0.022051399 -0.15547849 -125.86705 0 1934000 -125.86705 -125.86705 0.00010916604 -0.026062124 0.030192299 -0.0038026771 -125.86705 0 1934100 -125.86705 -125.86705 8.5373204e-05 0.00076919042 0.0006895401 -0.0012026109 -125.86705 0 1934200 -125.86705 -125.86705 -7.4695955e-05 7.0495456e-05 -0.00033134067 3.675735e-05 -125.86705 0 1934300 -125.86705 -125.86705 3.5018221e-06 -4.7939831e-06 -5.7013719e-06 2.1000821e-05 -125.86705 0 1934400 -125.86705 -125.86705 3.711444e-07 3.5420895e-07 2.8528638e-07 4.7393788e-07 -125.86705 0 1934500 -125.86705 -125.86705 -1.8508241e-09 -2.1849851e-08 4.9512098e-09 1.1346169e-08 -125.86705 0 1934538 -125.86705 -125.86705 1.6900702e-09 3.056349e-09 6.1635589e-09 -4.1496972e-09 -125.86705 0 Loop time of 3.62581 on 1 procs for 1242 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.86539934 -125.867050569 -125.867050569 Force two-norm initial, final = 0.644061 2.02859e-11 Force max component initial, final = 0.491432 1.51883e-11 Final line search alpha, max atom move = 1 1.51883e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9154 | 2.9154 | 2.9154 | 0.0 | 80.41 Neigh | 0.25291 | 0.25291 | 0.25291 | 0.0 | 6.98 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 4.09 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.04 Other | | 0.3077 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48950 ave 48950 max 48950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48950 Ave neighs/atom = 421.983 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934538 -125.88653 -125.88653 -38.363343 121.79215 -130.1034 -106.77877 -125.88653 0 1934600 -125.88704 -125.88704 6.534624 7.4858239 0.17781252 11.940235 -125.88704 0 1934700 -125.88706 -125.88706 -0.83797725 -0.16596778 -0.044755057 -2.3032089 -125.88706 0 1934800 -125.88706 -125.88706 -0.015990107 -0.031459086 0.002380957 -0.018892194 -125.88706 0 1934900 -125.88706 -125.88706 0.0055262058 0.031989667 -0.011359649 -0.0040514009 -125.88706 0 1935000 -125.88706 -125.88706 0.00016857653 -0.00044263763 0.00056707623 0.00038129099 -125.88706 0 1935031 -125.88706 -125.88706 -3.70222e-05 -8.8825565e-05 0.00012723706 -0.0001494781 -125.88706 0 Loop time of 1.42011 on 1 procs for 493 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 = -125.886530748 -125.887059468 -125.887059468 Force two-norm initial, final = 0.515599 5.32578e-07 Force max component initial, final = 0.320547 3.68296e-07 Final line search alpha, max atom move = 1 3.68296e-07 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 84.51 Neigh | 0.051905 | 0.051905 | 0.051905 | 0.0 | 3.66 Comm | 0.042733 | 0.042733 | 0.042733 | 0.0 | 3.01 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.04 Other | | 0.1246 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 1935031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935031 -125.87808 -125.87808 18.812184 133.72541 -123.92554 46.636682 -125.87808 0 1935100 -125.87824 -125.87824 0.83967453 0.46220118 1.3580175 0.69880488 -125.87824 0 1935200 -125.87824 -125.87824 -0.18933974 -0.18573757 -0.36351866 -0.018762982 -125.87824 0 1935300 -125.87824 -125.87824 -0.15330402 -0.018181039 -0.27386875 -0.16786228 -125.87824 0 1935400 -125.87824 -125.87824 -0.022449777 -0.034103242 -0.011784691 -0.021461398 -125.87824 0 1935500 -125.87824 -125.87824 -0.00056477652 -0.0025213665 0.0023503826 -0.0015233457 -125.87824 0 1935600 -125.87824 -125.87824 -2.797344e-05 -1.9077716e-05 -3.0829559e-05 -3.4013046e-05 -125.87824 0 1935621 -125.87824 -125.87824 2.0775508e-07 -4.6999877e-08 5.1202489e-07 1.5824022e-07 -125.87824 0 Loop time of 1.65774 on 1 procs for 590 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 = -125.878082499 -125.878239727 -125.878239727 Force two-norm initial, final = 0.464404 2.06315e-09 Force max component initial, final = 0.329439 1.26176e-09 Final line search alpha, max atom move = 1 1.26176e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 82.12 Neigh | 0.1231 | 0.1231 | 0.1231 | 0.0 | 7.43 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 2.80 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.1263 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48947 ave 48947 max 48947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48947 Ave neighs/atom = 421.957 Neighbor list builds = 50 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 : 1935621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935621 -125.83282 -125.83282 90.450725 133.2098 -106.8217 244.96408 -125.83282 0 1935700 -125.83498 -125.83498 1.5758249 1.5095257 1.560098 1.6578512 -125.83498 0 1935800 -125.83504 -125.83504 -0.88037492 -0.13229815 -1.1724858 -1.3363408 -125.83504 0 1935900 -125.83505 -125.83505 0.0085612649 0.013141108 0.0095695398 0.0029731467 -125.83505 0 1936000 -125.83505 -125.83505 -0.00016423646 0.006332163 -0.0086214682 0.0017965959 -125.83505 0 1936100 -125.83505 -125.83505 -0.0015869026 -0.0016525055 -0.001116896 -0.0019913062 -125.83505 0 1936200 -125.83505 -125.83505 -1.3329902e-06 -1.9057361e-05 -3.3781689e-06 1.843656e-05 -125.83505 0 1936223 -125.83505 -125.83505 1.9145111e-07 1.3766399e-07 1.4618047e-07 2.9050886e-07 -125.83505 0 Loop time of 1.77318 on 1 procs for 602 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.832823928 -125.835045352 -125.835045352 Force two-norm initial, final = 0.749299 4.73129e-09 Force max component initial, final = 0.603508 1.01073e-09 Final line search alpha, max atom move = 1 1.01073e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2905 | 1.2905 | 1.2905 | 0.0 | 72.78 Neigh | 0.1844 | 0.1844 | 0.1844 | 0.0 | 10.40 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 7.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.04 Other | | 0.1681 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48941 ave 48941 max 48941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48941 Ave neighs/atom = 421.905 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 : 1936223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936223 -125.75411 -125.75411 162.96572 120.02978 -80.672134 449.53951 -125.75411 0 1936300 -125.76078 -125.76078 -4.9720039 -2.6954369 -8.5546019 -3.665973 -125.76078 0 1936400 -125.76091 -125.76091 0.6122007 0.85059576 0.19505786 0.79094848 -125.76091 0 1936500 -125.76091 -125.76091 0.27820809 -0.056179784 0.42212478 0.46867927 -125.76091 0 1936600 -125.76091 -125.76091 -0.29087887 -0.30890048 0.047470648 -0.61120677 -125.76091 0 1936700 -125.76091 -125.76091 -0.084236296 -0.17066976 -0.0075696876 -0.07446944 -125.76091 0 1936800 -125.76091 -125.76091 0.11485046 0.20603034 0.24804577 -0.10952472 -125.76091 0 1936900 -125.76091 -125.76091 -0.015850155 0.098857321 -0.11910286 -0.027304925 -125.76091 0 1937000 -125.76091 -125.76091 0.2191979 0.2041483 0.20141212 0.25203327 -125.76091 0 1937069 -125.76091 -125.76091 -0.0009159089 -0.0039749672 0.0024401748 -0.0012129343 -125.76091 0 Loop time of 2.52312 on 1 procs for 846 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 = -125.754107604 -125.760908609 -125.760908609 Force two-norm initial, final = 1.19177 1.86672e-05 Force max component initial, final = 1.10775 9.79856e-06 Final line search alpha, max atom move = 1 9.79856e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.854 | 1.854 | 1.854 | 0.0 | 73.48 Neigh | 0.18384 | 0.18384 | 0.18384 | 0.0 | 7.29 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 5.08 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.04 Other | | 0.356 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 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 : 1937069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937069 -125.65475 -125.65475 213.63276 91.395548 -54.236054 603.7388 -125.65475 0 1937100 -125.66504 -125.66504 11.919721 13.986527 10.436136 11.3365 -125.66504 0 1937200 -125.6663 -125.6663 -4.0366941 -1.0117461 -6.410811 -4.687525 -125.6663 0 1937300 -125.66634 -125.66634 -1.4464677 -2.5224977 -0.090258935 -1.7266464 -125.66634 0 1937400 -125.66635 -125.66635 0.08481979 0.73820077 0.11413122 -0.59787262 -125.66635 0 1937500 -125.66635 -125.66635 0.028859919 0.041718066 -0.26675802 0.31161971 -125.66635 0 1937600 -125.66635 -125.66635 0.0029598507 0.005701895 0.002702667 0.00047498992 -125.66635 0 1937700 -125.66635 -125.66635 -8.9182173e-05 -1.108782e-07 -1.8959723e-06 -0.00026553967 -125.66635 0 1937800 -125.66635 -125.66635 -2.0653643e-05 -2.1862145e-05 -2.0159149e-05 -1.9939636e-05 -125.66635 0 1937874 -125.66635 -125.66635 -2.9461574e-09 -3.1549631e-09 7.9407743e-10 -6.4775865e-09 -125.66635 0 Loop time of 2.57045 on 1 procs for 805 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.654745564 -125.666347522 -125.666347522 Force two-norm initial, final = 1.54943 1.93182e-11 Force max component initial, final = 1.4883 1.59663e-11 Final line search alpha, max atom move = 1 1.59663e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8644 | 1.8644 | 1.8644 | 0.0 | 72.53 Neigh | 0.29595 | 0.29595 | 0.29595 | 0.0 | 11.51 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 4.43 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.03 Other | | 0.2951 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48831 ave 48831 max 48831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48831 Ave neighs/atom = 420.957 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937874 -125.549 -125.549 237.59309 60.707402 -33.116299 685.18815 -125.549 0 1937900 -125.56168 -125.56168 1.4491813 -13.5072 7.3760813 10.478662 -125.56168 0 1938000 -125.56331 -125.56331 0.99354664 2.2743896 0.017722731 0.68852763 -125.56331 0 1938100 -125.56333 -125.56333 -1.2220387 -1.8594032 -1.1508741 -0.65583877 -125.56333 0 1938200 -125.56333 -125.56333 0.40687496 0.479962 0.48684732 0.25381556 -125.56333 0 1938300 -125.56333 -125.56333 -0.062607296 -0.20145846 -0.14176098 0.15539756 -125.56333 0 1938400 -125.56333 -125.56333 0.065625533 0.0090071809 -0.00057723093 0.18844665 -125.56333 0 1938500 -125.56333 -125.56333 0.003542213 0.00037714843 -0.020622159 0.030871649 -125.56333 0 1938600 -125.56333 -125.56333 0.024925473 0.072442566 0.034085538 -0.031751687 -125.56333 0 1938700 -125.56333 -125.56333 1.250421e-05 2.5697248e-05 -1.9818764e-07 1.2013569e-05 -125.56333 0 1938783 -125.56333 -125.56333 -9.5556073e-07 -5.0128454e-06 -4.7869418e-06 6.933105e-06 -125.56333 0 Loop time of 2.7553 on 1 procs for 909 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 = -125.549000698 -125.563330176 -125.563330176 Force two-norm initial, final = 1.74138 2.42487e-08 Force max component initial, final = 1.68996 1.70983e-08 Final line search alpha, max atom move = 1 1.70983e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0427 | 2.0427 | 2.0427 | 0.0 | 74.14 Neigh | 0.26939 | 0.26939 | 0.26939 | 0.0 | 9.78 Comm | 0.097704 | 0.097704 | 0.097704 | 0.0 | 3.55 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.04 Other | | 0.3442 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48713 ave 48713 max 48713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48713 Ave neighs/atom = 419.94 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938783 -125.44658 -125.44658 237.02167 26.953613 -17.866735 701.97814 -125.44658 0 1938800 -125.45913 -125.45913 8.2914239 11.366393 2.8646322 10.643247 -125.45913 0 1938900 -125.46121 -125.46121 -1.2923523 -1.6346433 -2.4035983 0.16118461 -125.46121 0 1939000 -125.46125 -125.46125 -0.13319001 -0.66463799 -0.038668968 0.30373691 -125.46125 0 1939100 -125.46126 -125.46126 0.11570875 -0.24919168 0.39147028 0.20484765 -125.46126 0 1939200 -125.46126 -125.46126 -0.048510952 -0.008178236 -0.12592487 -0.011429748 -125.46126 0 1939300 -125.46126 -125.46126 -0.017721633 0.0039364885 -0.041599695 -0.015501693 -125.46126 0 1939400 -125.46126 -125.46126 -0.0045930905 -0.0033318865 -0.0054540719 -0.0049933131 -125.46126 0 1939478 -125.46126 -125.46126 -0.0077252668 0.0005895911 -0.019184865 -0.0045805266 -125.46126 0 Loop time of 2.17207 on 1 procs for 695 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.446575121 -125.461257267 -125.461257267 Force two-norm initial, final = 1.77705 5.03124e-05 Force max component initial, final = 1.7324 4.73736e-05 Final line search alpha, max atom move = 1 4.73736e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 71.92 Neigh | 0.34271 | 0.34271 | 0.34271 | 0.0 | 15.78 Comm | 0.042756 | 0.042756 | 0.042756 | 0.0 | 1.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.03 Other | | 0.2234 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939478 -125.35276 -125.35276 222.71835 3.2811894 -7.9314345 672.80529 -125.35276 0 1939500 -125.36448 -125.36448 -12.58604 -42.669374 38.456867 -33.545613 -125.36448 0 1939600 -125.366 -125.366 6.5136014 4.0463182 21.288652 -5.7941664 -125.366 0 1939700 -125.36604 -125.36604 -0.61604469 -0.58509236 -0.15451583 -1.1085259 -125.36604 0 1939800 -125.36604 -125.36604 0.68081252 0.928229 0.12391666 0.99029191 -125.36604 0 1939900 -125.36604 -125.36604 -0.010520453 0.024541893 -0.018703914 -0.037399339 -125.36604 0 1940000 -125.36604 -125.36604 0.059088858 -0.0069679785 0.057619 0.12661555 -125.36604 0 1940091 -125.36604 -125.36604 0.00028246066 -0.001196394 0.00021296649 0.0018308095 -125.36604 0 Loop time of 1.95847 on 1 procs for 613 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 = -125.352764536 -125.366043256 -125.366043256 Force two-norm initial, final = 1.70143 7.08461e-06 Force max component initial, final = 1.66145 4.52084e-06 Final line search alpha, max atom move = 1 4.52084e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 73.97 Neigh | 0.30993 | 0.30993 | 0.30993 | 0.0 | 15.83 Comm | 0.054241 | 0.054241 | 0.054241 | 0.0 | 2.77 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.03 Other | | 0.1449 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940091 -125.26947 -125.26947 202.07913 -10.42839 -2.6369543 619.30274 -125.26947 0 1940100 -125.27735 -125.27735 218.48283 345.78549 296.61791 13.045108 -125.27735 0 1940200 -125.28058 -125.28058 -0.94235035 -1.2122781 0.30497249 -1.9197455 -125.28058 0 1940300 -125.28061 -125.28061 -0.097020411 -0.069457975 -0.11899842 -0.10260484 -125.28061 0 1940400 -125.28061 -125.28061 0.011723832 4.9142855e-05 0.0082971463 0.026825206 -125.28061 0 1940500 -125.28061 -125.28061 0.00045526486 -0.0016868515 -0.007630031 0.010682677 -125.28061 0 1940600 -125.28061 -125.28061 -0.021249799 -0.027466525 -0.0063473261 -0.029935545 -125.28061 0 1940700 -125.28061 -125.28061 -0.0044287552 -0.0068656319 -0.0050958315 -0.0013248022 -125.28061 0 1940800 -125.28061 -125.28061 -0.00027812943 0.010845513 -0.007236155 -0.0044437461 -125.28061 0 1940900 -125.28061 -125.28061 9.865029e-06 0.00025802966 -0.00013120004 -9.7234533e-05 -125.28061 0 1941000 -125.28061 -125.28061 1.0910486e-06 -2.7815048e-06 2.2487405e-06 3.80591e-06 -125.28061 0 1941076 -125.28061 -125.28061 2.9148739e-09 7.5216953e-09 5.4029545e-09 -4.180028e-09 -125.28061 0 Loop time of 2.88328 on 1 procs for 985 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.269470299 -125.280608756 -125.280608756 Force two-norm initial, final = 1.56584 3.78684e-11 Force max component initial, final = 1.53025 1.8598e-11 Final line search alpha, max atom move = 1 1.8598e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2279 | 2.2279 | 2.2279 | 0.0 | 77.27 Neigh | 0.21185 | 0.21185 | 0.21185 | 0.0 | 7.35 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 4.85 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.04 Other | | 0.3024 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 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 : 1941076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941076 -125.19739 -125.19739 179.84668 -16.209502 0.060548977 555.689 -125.19739 0 1941100 -125.20526 -125.20526 -9.0167076 -11.492834 -12.454899 -3.1023903 -125.20526 0 1941200 -125.20618 -125.20618 6.3259265 -1.0530562 9.6026449 10.428191 -125.20618 0 1941300 -125.20623 -125.20623 -0.13531557 0.59643104 -1.133465 0.13108724 -125.20623 0 1941400 -125.20623 -125.20623 -0.013613197 0.053176068 -0.04887604 -0.04513962 -125.20623 0 1941500 -125.20623 -125.20623 -0.00012690955 -0.008049271 0.0054372377 0.0022313047 -125.20623 0 1941600 -125.20623 -125.20623 9.3391805e-07 6.0261876e-06 8.879101e-06 -1.2103534e-05 -125.20623 0 1941700 -125.20623 -125.20623 9.3214064e-07 2.2785072e-07 -7.5099118e-07 3.3195624e-06 -125.20623 0 1941800 -125.20623 -125.20623 -1.7053213e-08 -6.9029494e-08 4.4002566e-08 -2.6132711e-08 -125.20623 0 1941900 -125.20623 -125.20623 -6.7473459e-09 -8.1265955e-10 -1.3194409e-08 -6.2349688e-09 -125.20623 0 1941915 -125.20623 -125.20623 -3.0729846e-10 -1.065307e-09 -3.0253214e-09 3.168733e-09 -125.20623 0 Loop time of 2.52071 on 1 procs for 839 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.197394535 -125.206233287 -125.206233287 Force two-norm initial, final = 1.40461 1.14071e-11 Force max component initial, final = 1.37386 7.83414e-12 Final line search alpha, max atom move = 1 7.83414e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.996 | 1.996 | 1.996 | 0.0 | 79.18 Neigh | 0.17812 | 0.17812 | 0.17812 | 0.0 | 7.07 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 4.33 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.2362 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48637 ave 48637 max 48637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48637 Ave neighs/atom = 419.284 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 : 1941915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941915 -125.13645 -125.13645 150.05722 -24.611108 1.9669873 472.81579 -125.13645 0 1942000 -125.14291 -125.14291 -21.128299 -41.668356 -35.79027 14.073729 -125.14291 0 1942100 -125.143 -125.143 0.44498821 -0.38194466 1.5980879 0.1188214 -125.143 0 1942200 -125.143 -125.143 0.16390836 0.10052215 0.254762 0.13644092 -125.143 0 1942300 -125.143 -125.143 -0.30274701 -0.36655306 -0.068426478 -0.4732615 -125.143 0 1942400 -125.143 -125.143 -0.021363507 0.0045562435 -0.041492851 -0.027153913 -125.143 0 1942500 -125.143 -125.143 -0.022595081 0.0059877848 -0.039314021 -0.034459006 -125.143 0 1942600 -125.143 -125.143 -0.0035791675 -0.0017848342 -0.0074320657 -0.0015206027 -125.143 0 1942700 -125.143 -125.143 0.0017202489 -0.0093131729 0.0062517405 0.0082221793 -125.143 0 1942800 -125.143 -125.143 1.8083179e-05 -3.2189883e-05 3.5918676e-05 5.0520743e-05 -125.143 0 1942870 -125.143 -125.143 9.3000751e-07 -7.79969e-06 1.2933484e-05 -2.3437718e-06 -125.143 0 Loop time of 2.8342 on 1 procs for 955 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 = -125.136454435 -125.143001421 -125.143001421 Force two-norm initial, final = 1.19671 3.97682e-08 Force max component initial, final = 1.16959 3.20064e-08 Final line search alpha, max atom move = 1 3.20064e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2184 | 2.2184 | 2.2184 | 0.0 | 78.27 Neigh | 0.23301 | 0.23301 | 0.23301 | 0.0 | 8.22 Comm | 0.098644 | 0.098644 | 0.098644 | 0.0 | 3.48 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.04 Other | | 0.2829 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942870 -125.08587 -125.08587 123.48195 -27.112057 2.3718859 395.18602 -125.08587 0 1942900 -125.09003 -125.09003 -20.223014 -22.606743 -4.229153 -33.833146 -125.09003 0 1943000 -125.09048 -125.09048 -1.9093184 -2.1432448 -1.8869903 -1.69772 -125.09048 0 1943100 -125.0905 -125.0905 -0.41457304 -0.050719431 -0.68723067 -0.50576902 -125.0905 0 1943200 -125.0905 -125.0905 0.014458272 -0.022329276 -0.022510115 0.088214209 -125.0905 0 1943300 -125.0905 -125.0905 0.037923469 -0.0018475097 0.012948933 0.10266898 -125.0905 0 1943400 -125.0905 -125.0905 0.018631522 0.013202478 0.042810364 -0.00011827612 -125.0905 0 1943500 -125.0905 -125.0905 0.0071621248 0.012584458 0.015873904 -0.0069719882 -125.0905 0 1943600 -125.0905 -125.0905 2.9517664e-06 -0.002501919 0.0018119551 0.00069881923 -125.0905 0 1943700 -125.0905 -125.0905 -3.19773e-07 8.228121e-06 -1.0722705e-05 1.5352647e-06 -125.0905 0 1943800 -125.0905 -125.0905 -1.616788e-09 -5.7191633e-10 -1.2176521e-09 -3.0607955e-09 -125.0905 0 1943825 -125.0905 -125.0905 2.8753321e-09 3.8939136e-09 3.0594519e-09 1.6726308e-09 -125.0905 0 Loop time of 2.9497 on 1 procs for 955 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.085874368 -125.090498283 -125.090498283 Force two-norm initial, final = 1.00121 1.79536e-11 Force max component initial, final = 0.978014 9.64097e-12 Final line search alpha, max atom move = 1 9.64097e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2183 | 2.2183 | 2.2183 | 0.0 | 75.20 Neigh | 0.29973 | 0.29973 | 0.29973 | 0.0 | 10.16 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 4.48 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.03 Other | | 0.2983 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943825 -125.04517 -125.04517 100.08892 -22.966872 3.1430009 320.09063 -125.04517 0 1943900 -125.04818 -125.04818 -13.260143 -24.677379 4.0191947 -19.122244 -125.04818 0 1944000 -125.04824 -125.04824 -0.79132125 -0.50398644 -0.80339874 -1.0665786 -125.04824 0 1944100 -125.04824 -125.04824 0.31494279 0.93270754 0.67801253 -0.6658917 -125.04824 0 1944200 -125.04824 -125.04824 0.0026854099 0.094554027 -0.038793417 -0.04770438 -125.04824 0 1944300 -125.04824 -125.04824 -0.0023293485 0.028497287 -0.090378075 0.054892742 -125.04824 0 1944400 -125.04824 -125.04824 -1.0664693e-05 -2.6988385e-05 8.2102037e-07 -5.8267148e-06 -125.04824 0 1944500 -125.04824 -125.04824 -1.5146454e-08 -1.9060952e-06 2.9120375e-06 -1.0513816e-06 -125.04824 0 1944582 -125.04824 -125.04824 3.4855732e-08 3.9351215e-08 3.1505243e-08 3.3710738e-08 -125.04824 0 Loop time of 2.28846 on 1 procs for 757 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.045174428 -125.048240626 -125.048240626 Force two-norm initial, final = 0.811111 2.50851e-10 Force max component initial, final = 0.79248 9.74607e-11 Final line search alpha, max atom move = 1 9.74607e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7504 | 1.7504 | 1.7504 | 0.0 | 76.49 Neigh | 0.19268 | 0.19268 | 0.19268 | 0.0 | 8.42 Comm | 0.069806 | 0.069806 | 0.069806 | 0.0 | 3.05 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.04 Other | | 0.2745 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944582 -125.01387 -125.01387 74.670942 -21.8456 0.39663905 245.46179 -125.01387 0 1944600 -125.01544 -125.01544 2.3005342 1.7487356 0.82491108 4.327956 -125.01544 0 1944700 -125.0157 -125.0157 0.27625064 0.2732114 1.2201517 -0.66461122 -125.0157 0 1944800 -125.0157 -125.0157 0.31017938 0.21609086 1.2903142 -0.57586688 -125.0157 0 1944900 -125.0157 -125.0157 0.17267945 0.74593622 0.21471186 -0.44260973 -125.0157 0 1945000 -125.0157 -125.0157 -0.017733059 -0.093386892 0.067577413 -0.027389699 -125.0157 0 1945100 -125.0157 -125.0157 -0.00033150579 0.0018007034 -0.0033273141 0.00053209331 -125.0157 0 1945200 -125.0157 -125.0157 6.4736944e-05 0.00052664664 -0.0047933845 0.0044609487 -125.0157 0 1945300 -125.0157 -125.0157 -0.0003350046 -9.441838e-05 -0.00057098355 -0.00033961186 -125.0157 0 1945400 -125.0157 -125.0157 4.8260351e-08 1.5098046e-07 -1.0174374e-07 9.5544338e-08 -125.0157 0 1945500 -125.0157 -125.0157 -2.5676913e-09 7.9820527e-09 -1.1131005e-08 -4.5541218e-09 -125.0157 0 1945541 -125.0157 -125.0157 -7.4910237e-09 -5.0438132e-09 -5.3509543e-09 -1.2078304e-08 -125.0157 0 Loop time of 2.76045 on 1 procs for 959 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.013865539 -125.015701524 -125.015701524 Force two-norm initial, final = 0.622888 3.51637e-11 Force max component initial, final = 0.607915 2.99134e-11 Final line search alpha, max atom move = 1 2.99134e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2097 | 2.2097 | 2.2097 | 0.0 | 80.05 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 5.04 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 5.19 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.04 Other | | 0.2672 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 1945541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945541 -124.99146 -124.99146 53.405206 -15.591692 1.5672026 174.24011 -124.99146 0 1945600 -124.99236 -124.99236 -9.1381009 -2.9955471 -18.126299 -6.292456 -124.99236 0 1945700 -124.9924 -124.9924 0.030770497 0.08203869 0.67903659 -0.66876379 -124.9924 0 1945800 -124.9924 -124.9924 -0.13392345 -0.36286437 0.33905049 -0.37795649 -124.9924 0 1945900 -124.9924 -124.9924 0.084512134 0.041059449 0.11287199 0.099604963 -124.9924 0 1946000 -124.9924 -124.9924 -0.014543358 0.0032125197 -0.011886061 -0.034956533 -124.9924 0 1946100 -124.9924 -124.9924 3.7707268e-05 -2.1840012e-05 1.5539315e-05 0.0001194225 -124.9924 0 1946200 -124.9924 -124.9924 -5.4797586e-07 -1.8190278e-07 3.6500799e-05 -3.7962824e-05 -124.9924 0 1946300 -124.9924 -124.9924 1.3965719e-07 -2.6746989e-07 3.6925364e-07 3.1718781e-07 -124.9924 0 1946336 -124.9924 -124.9924 -2.0546398e-09 -4.7069246e-09 -1.7277195e-09 2.7072467e-10 -124.9924 0 Loop time of 2.33955 on 1 procs for 795 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.991456443 -124.992404172 -124.992404172 Force two-norm initial, final = 0.442298 2.10852e-11 Force max component initial, final = 0.431636 1.16626e-11 Final line search alpha, max atom move = 1 1.16626e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8048 | 1.8048 | 1.8048 | 0.0 | 77.14 Neigh | 0.20682 | 0.20682 | 0.20682 | 0.0 | 8.84 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 4.34 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.2254 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1946336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946336 -124.97765 -124.97765 31.145935 -12.017934 -0.17937309 105.63511 -124.97765 0 1946400 -124.97799 -124.97799 0.29680124 0.48096448 -0.22506244 0.63450169 -124.97799 0 1946500 -124.978 -124.978 0.11696241 -0.28365876 -0.081701888 0.71624787 -124.978 0 1946600 -124.978 -124.978 0.38064111 0.44317654 0.26855354 0.43019325 -124.978 0 1946700 -124.978 -124.978 -0.57764457 -0.56068841 -0.66000725 -0.51223805 -124.978 0 1946800 -124.978 -124.978 0.049570941 -0.010700283 0.076528876 0.082884231 -124.978 0 1946900 -124.978 -124.978 -0.0084005921 -0.0078288695 -0.013536109 -0.0038367983 -124.978 0 1947000 -124.978 -124.978 -0.0030013005 -0.0010447204 0.00013450422 -0.0080936855 -124.978 0 1947100 -124.978 -124.978 1.4547663e-05 -3.158453e-07 -2.1828428e-06 4.6141678e-05 -124.978 0 1947200 -124.978 -124.978 -8.3052634e-09 -6.8843225e-09 2.4847238e-08 -4.2878706e-08 -124.978 0 1947300 -124.978 -124.978 -1.4231347e-08 -1.5379609e-08 -1.4769822e-08 -1.2544611e-08 -124.978 0 1947395 -124.978 -124.978 -2.2082643e-10 -1.6231968e-09 5.8601928e-10 3.7469824e-10 -124.978 0 Loop time of 2.99769 on 1 procs for 1059 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.977645836 -124.978004943 -124.978004943 Force two-norm initial, final = 0.268877 5.15894e-12 Force max component initial, final = 0.261733 4.02231e-12 Final line search alpha, max atom move = 1 4.02231e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4757 | 2.4757 | 2.4757 | 0.0 | 82.59 Neigh | 0.06623 | 0.06623 | 0.06623 | 0.0 | 2.21 Comm | 0.072149 | 0.072149 | 0.072149 | 0.0 | 2.41 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.04 Other | | 0.3822 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 1947395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947395 -124.97228 -124.97228 13.819044 -1.7703161 0.19485804 43.032592 -124.97228 0 1947400 -124.97231 -124.97231 -56.192211 -67.05616 -66.188651 -35.331823 -124.97231 0 1947500 -124.97234 -124.97234 -0.16959825 0.62585294 -0.48849051 -0.64615718 -124.97234 0 1947600 -124.97234 -124.97234 -0.21863366 -0.2853299 -0.33295056 -0.037620531 -124.97234 0 1947700 -124.97234 -124.97234 -0.092269261 -0.17932843 0.16829791 -0.26577727 -124.97234 0 1947800 -124.97234 -124.97234 -0.11636895 -0.11917329 -0.11352565 -0.1164079 -124.97234 0 1947900 -124.97234 -124.97234 0.02862846 0.017471669 0.047447643 0.020966067 -124.97234 0 1948000 -124.97234 -124.97234 -0.0023317146 -0.0030555797 -0.0018439698 -0.0020955942 -124.97234 0 1948100 -124.97234 -124.97234 -2.3466343e-07 4.0866137e-07 -1.9317512e-06 8.1909951e-07 -124.97234 0 1948200 -124.97234 -124.97234 -2.2189893e-08 1.1927561e-08 -5.089745e-08 -2.7599788e-08 -124.97234 0 1948300 -124.97234 -124.97234 -6.7842693e-09 -3.536453e-09 -6.1284603e-09 -1.0687894e-08 -124.97234 0 1948382 -124.97234 -124.97234 -2.3367566e-08 -2.1487308e-08 -4.566455e-08 -2.9508412e-09 -124.97234 0 Loop time of 2.69083 on 1 procs for 987 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.972282349 -124.972340636 -124.972340636 Force two-norm initial, final = 0.108826 1.27834e-10 Force max component initial, final = 0.106634 1.13161e-10 Final line search alpha, max atom move = 1 1.13161e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2933 | 2.2933 | 2.2933 | 0.0 | 85.23 Neigh | 0.027286 | 0.027286 | 0.027286 | 0.0 | 1.01 Comm | 0.093355 | 0.093355 | 0.093355 | 0.0 | 3.47 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.04 Other | | 0.2756 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1948382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948382 -124.97522 -124.97522 -4.443361 3.6610206 1.7050463 -18.69615 -124.97522 0 1948400 -124.97523 -124.97523 0.43787967 0.68678442 0.15204272 0.47481185 -124.97523 0 1948500 -124.97524 -124.97524 0.20325599 0.13004778 -0.001791009 0.48151119 -124.97524 0 1948600 -124.97524 -124.97524 0.086475784 0.37921185 0.02440101 -0.14418551 -124.97524 0 1948700 -124.97524 -124.97524 0.050898818 0.045611607 -0.071344063 0.17842891 -124.97524 0 1948800 -124.97524 -124.97524 -0.029332825 -0.050970955 -0.0068029252 -0.030224597 -124.97524 0 1948900 -124.97524 -124.97524 0.0031809486 0.0052382271 0.0044528046 -0.00014818581 -124.97524 0 1949000 -124.97524 -124.97524 3.4615003e-05 9.9861325e-05 9.6678197e-05 -9.2694513e-05 -124.97524 0 1949100 -124.97524 -124.97524 5.4272874e-06 3.7984521e-06 7.133382e-06 5.350028e-06 -124.97524 0 1949200 -124.97524 -124.97524 -3.3241278e-08 3.0977894e-08 -1.2220703e-07 -8.4946943e-09 -124.97524 0 1949262 -124.97524 -124.97524 8.3685214e-11 -6.646611e-10 -8.6555419e-11 1.0022722e-09 -124.97524 0 Loop time of 2.41662 on 1 procs for 880 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 = -124.975221971 -124.975235523 -124.975235523 Force two-norm initial, final = 0.0485154 4.67495e-12 Force max component initial, final = 0.0463311 2.48375e-12 Final line search alpha, max atom move = 1 2.48375e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9607 | 1.9607 | 1.9607 | 0.0 | 81.14 Neigh | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.69 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 4.16 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.04 Other | | 0.3373 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1949262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949262 -124.98652 -124.98652 -24.320195 7.0153434 0.23388161 -80.209809 -124.98652 0 1949300 -124.98673 -124.98673 12.68361 11.387005 10.413395 16.250432 -124.98673 0 1949400 -124.98674 -124.98674 0.12670004 -0.12524854 0.18076287 0.32458579 -124.98674 0 1949500 -124.98674 -124.98674 0.096858046 -0.23576463 0.56334791 -0.037009144 -124.98674 0 1949600 -124.98674 -124.98674 0.027265137 0.18126363 0.014812535 -0.11428075 -124.98674 0 1949700 -124.98674 -124.98674 0.011942754 0.075737659 -0.053654706 0.013745309 -124.98674 0 1949800 -124.98674 -124.98674 0.00016471272 -0.0010464443 0.002843929 -0.0013033465 -124.98674 0 1949900 -124.98674 -124.98674 1.1422743e-07 4.2710516e-07 -7.5204609e-07 6.6762321e-07 -124.98674 0 1950000 -124.98674 -124.98674 2.0516558e-09 3.947085e-09 -1.1827102e-09 3.3905925e-09 -124.98674 0 1950058 -124.98674 -124.98674 3.4027589e-09 1.9585128e-09 5.1706406e-09 3.0791232e-09 -124.98674 0 Loop time of 2.27107 on 1 procs for 796 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.986515847 -124.98673873 -124.98673873 Force two-norm initial, final = 0.203758 1.95738e-11 Force max component initial, final = 0.198765 1.28121e-11 Final line search alpha, max atom move = 1 1.28121e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8447 | 1.8447 | 1.8447 | 0.0 | 81.23 Neigh | 0.10128 | 0.10128 | 0.10128 | 0.0 | 4.46 Comm | 0.086082 | 0.086082 | 0.086082 | 0.0 | 3.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.04 Other | | 0.238 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1950058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950058 -125.00633 -125.00633 -45.164744 11.549507 -2.6519418 -144.3918 -125.00633 0 1950100 -125.00698 -125.00698 -2.9518634 0.78658289 -4.8877655 -4.7544076 -125.00698 0 1950200 -125.00703 -125.00703 0.0052760406 0.1273855 0.16444923 -0.2760066 -125.00703 0 1950300 -125.00703 -125.00703 0.12626804 0.29838627 0.083714341 -0.0032964823 -125.00703 0 1950400 -125.00703 -125.00703 0.1014812 -0.065623025 0.12089576 0.24917087 -125.00703 0 1950500 -125.00703 -125.00703 -0.0017115911 -0.021121872 -0.029879106 0.045866205 -125.00703 0 1950600 -125.00703 -125.00703 9.0351589e-05 4.4407276e-05 -0.0015475668 0.0017742143 -125.00703 0 1950700 -125.00703 -125.00703 5.4436572e-05 2.245548e-05 7.7733824e-05 6.3120411e-05 -125.00703 0 1950800 -125.00703 -125.00703 -4.3520124e-09 1.2712884e-08 -1.0591968e-08 -1.5176953e-08 -125.00703 0 1950900 -125.00703 -125.00703 -1.7604222e-09 -2.9636125e-09 -6.311027e-09 3.993373e-09 -125.00703 0 1950965 -125.00703 -125.00703 2.8157922e-09 4.3277867e-09 2.5620715e-09 1.5575183e-09 -125.00703 0 Loop time of 2.58007 on 1 procs for 907 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 = -125.006326559 -125.007026781 -125.007026781 Force two-norm initial, final = 0.366127 1.57992e-11 Force max component initial, final = 0.357779 1.07216e-11 Final line search alpha, max atom move = 1 1.07216e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1179 | 2.1179 | 2.1179 | 0.0 | 82.09 Neigh | 0.13291 | 0.13291 | 0.13291 | 0.0 | 5.15 Comm | 0.097216 | 0.097216 | 0.097216 | 0.0 | 3.77 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.04 Other | | 0.2308 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 1950965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950965 -125.035 -125.035 -61.861753 17.476746 -1.2844362 -201.77757 -125.035 0 1951000 -125.03627 -125.03627 11.154227 -4.4960217 26.351682 11.607021 -125.03627 0 1951100 -125.0364 -125.0364 -2.2956412 -1.1319347 -2.0205908 -3.7343981 -125.0364 0 1951200 -125.03641 -125.03641 0.023874323 -0.15305243 0.097647862 0.12702754 -125.03641 0 1951300 -125.03641 -125.03641 -0.059621523 -0.16156765 0.12337879 -0.14067571 -125.03641 0 1951400 -125.03641 -125.03641 -0.14276458 -0.078498407 -0.007631826 -0.3421635 -125.03641 0 1951500 -125.03641 -125.03641 -0.0040676239 -0.00013019591 -0.009885708 -0.0021869676 -125.03641 0 1951600 -125.03641 -125.03641 0.00072269785 0.0023404313 0.0021699697 -0.0023423075 -125.03641 0 1951700 -125.03641 -125.03641 -0.00028752674 -0.00081819754 0.00029774615 -0.00034212882 -125.03641 0 1951745 -125.03641 -125.03641 7.9431867e-08 -2.059831e-06 2.0788093e-06 2.1931729e-07 -125.03641 0 Loop time of 2.38598 on 1 procs for 780 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.034995487 -125.036412079 -125.036412079 Force two-norm initial, final = 0.51205 2.05077e-08 Force max component initial, final = 0.499888 5.14901e-09 Final line search alpha, max atom move = 1 5.14901e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8028 | 1.8028 | 1.8028 | 0.0 | 75.56 Neigh | 0.26982 | 0.26982 | 0.26982 | 0.0 | 11.31 Comm | 0.087883 | 0.087883 | 0.087883 | 0.0 | 3.68 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.04 Other | | 0.2244 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 125 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 : 1951745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951745 -125.07293 -125.07293 -81.494182 19.724667 -2.0634873 -262.14373 -125.07293 0 1951800 -125.07522 -125.07522 -1.5929754 1.0728407 -3.0807888 -2.7709781 -125.07522 0 1951900 -125.07535 -125.07535 -1.9061807 -2.5899904 -0.92557699 -2.2029747 -125.07535 0 1952000 -125.07535 -125.07535 0.32822245 0.18484553 0.086655772 0.71316606 -125.07535 0 1952100 -125.07535 -125.07535 -0.49606195 -1.1878911 0.19322079 -0.49351553 -125.07535 0 1952200 -125.07535 -125.07535 0.024122501 0.017003741 0.06442952 -0.009065757 -125.07535 0 1952300 -125.07535 -125.07535 0.024777593 0.011975913 0.087870318 -0.025513453 -125.07535 0 1952400 -125.07535 -125.07535 0.017212728 0.00785277 0.032580479 0.011204934 -125.07535 0 1952500 -125.07535 -125.07535 -0.00044968022 -0.00027209908 -0.00062540063 -0.00045154097 -125.07535 0 1952600 -125.07535 -125.07535 -1.9147723e-06 1.5734571e-07 -4.0055148e-06 -1.8961477e-06 -125.07535 0 1952700 -125.07535 -125.07535 2.2067054e-09 2.3686637e-08 -8.1554059e-08 6.4487538e-08 -125.07535 0 1952800 -125.07535 -125.07535 5.3478739e-11 -1.3184896e-08 6.3785409e-09 6.9667909e-09 -125.07535 0 1952807 -125.07535 -125.07535 -9.1509048e-10 -1.5127068e-09 -7.3820939e-09 6.1495293e-09 -125.07535 0 Loop time of 3.09966 on 1 procs for 1062 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 = -125.072934201 -125.075352963 -125.075352963 Force two-norm initial, final = 0.664485 2.49537e-11 Force max component initial, final = 0.649289 1.82793e-11 Final line search alpha, max atom move = 1 1.82793e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5895 | 2.5895 | 2.5895 | 0.0 | 83.54 Neigh | 0.14856 | 0.14856 | 0.14856 | 0.0 | 4.79 Comm | 0.086465 | 0.086465 | 0.086465 | 0.0 | 2.79 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.04 Other | | 0.2738 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952807 -125.12065 -125.12065 -101.65933 20.469018 -4.1256141 -321.32138 -125.12065 0 1952900 -125.12431 -125.12431 14.382071 4.9979748 26.977236 11.171002 -125.12431 0 1953000 -125.12435 -125.12435 0.64571974 0.8982704 0.99579202 0.043096805 -125.12435 0 1953100 -125.12435 -125.12435 0.12392841 0.088447646 0.11489795 0.16843963 -125.12435 0 1953200 -125.12435 -125.12435 -0.53702071 -0.43899037 -0.58539265 -0.58667912 -125.12435 0 1953300 -125.12435 -125.12435 -0.13409625 -0.18971494 -0.17771361 -0.034860196 -125.12435 0 1953400 -125.12435 -125.12435 -0.045017451 -0.074532417 -0.051107955 -0.0094119804 -125.12435 0 1953500 -125.12435 -125.12435 0.0026619316 0.015437102 0.010438615 -0.017889922 -125.12435 0 1953600 -125.12435 -125.12435 -0.0038309034 -0.0035670365 -0.0034028213 -0.0045228524 -125.12435 0 1953700 -125.12435 -125.12435 -0.0049564266 -0.0019777649 -0.0035237289 -0.0093677861 -125.12435 0 1953800 -125.12435 -125.12435 -0.0041838328 -0.0020070256 -0.0034421352 -0.0071023374 -125.12435 0 1953900 -125.12435 -125.12435 -0.00033525808 -0.000243341 -0.00041713819 -0.00034529505 -125.12435 0 1954000 -125.12435 -125.12435 0.00021552838 -0.00062101572 0.00079141036 0.00047619051 -125.12435 0 1954100 -125.12435 -125.12435 3.8815325e-07 5.3475229e-06 -4.2696633e-06 8.6600158e-08 -125.12435 0 1954200 -125.12435 -125.12435 -3.8015669e-07 1.4810912e-07 6.3927094e-07 -1.9278501e-06 -125.12435 0 1954300 -125.12435 -125.12435 9.5829542e-10 -1.094073e-10 1.4225365e-09 1.5617571e-09 -125.12435 0 1954400 -125.12435 -125.12435 1.8014473e-08 1.6568111e-08 3.0295534e-08 7.1797734e-09 -125.12435 0 1954496 -125.12435 -125.12435 -7.5468087e-10 1.4921284e-09 -7.6211021e-09 3.864931e-09 -125.12435 0 Loop time of 4.77309 on 1 procs for 1689 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.120649532 -125.124350874 -125.124350874 Force two-norm initial, final = 0.813805 2.1855e-11 Force max component initial, final = 0.795621 1.88642e-11 Final line search alpha, max atom move = 1 1.88642e-11 Iterations, force evaluations = 1689 3378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7455 | 3.7455 | 3.7455 | 0.0 | 78.47 Neigh | 0.24948 | 0.24948 | 0.24948 | 0.0 | 5.23 Comm | 0.17843 | 0.17843 | 0.17843 | 0.0 | 3.74 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.014087 | 0.014087 | 0.014087 | 0.0 | 0.30 Other | | 0.5852 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954496 -125.17869 -125.17869 -119.04736 20.216605 -0.94641621 -376.41228 -125.17869 0 1954500 -125.18096 -125.18096 70.535135 222.49415 325.95723 -336.84597 -125.18096 0 1954600 -125.18388 -125.18388 0.6520036 -0.18160149 0.32234716 1.8152651 -125.18388 0 1954700 -125.18392 -125.18392 -2.2974778 -1.835735 -2.5531138 -2.5035844 -125.18392 0 1954800 -125.18392 -125.18392 0.033121164 0.2753751 -0.25872603 0.082714422 -125.18392 0 1954900 -125.18392 -125.18392 -0.11252823 0.120652 -0.33847193 -0.11976475 -125.18392 0 1955000 -125.18392 -125.18392 -5.2874425e-05 5.347743e-05 -0.00015187474 -6.0225968e-05 -125.18392 0 1955097 -125.18392 -125.18392 4.5852835e-05 1.7225324e-05 2.5515233e-05 9.4817948e-05 -125.18392 0 Loop time of 1.83946 on 1 procs for 601 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 = -125.178687397 -125.18391697 -125.18391697 Force two-norm initial, final = 0.952876 3.65226e-07 Force max component initial, final = 0.931677 2.34689e-07 Final line search alpha, max atom move = 1 2.34689e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 73.69 Neigh | 0.1914 | 0.1914 | 0.1914 | 0.0 | 10.41 Comm | 0.095118 | 0.095118 | 0.095118 | 0.0 | 5.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.03 Other | | 0.1967 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 120 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 : 1955097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955097 -125.24748 -125.24748 -136.22977 18.763763 2.0097048 -429.46279 -125.24748 0 1955100 -125.24802 -125.24802 38.095618 -112.81438 -73.019741 300.12098 -125.24802 0 1955200 -125.25444 -125.25444 -1.1634169 -0.9894703 -1.1290191 -1.3717614 -125.25444 0 1955300 -125.25448 -125.25448 0.10261647 0.2667927 0.48925408 -0.44819737 -125.25448 0 1955400 -125.25448 -125.25448 0.1055629 0.21826798 0.27933465 -0.18091393 -125.25448 0 1955500 -125.25448 -125.25448 0.0015125553 0.0034116465 -0.002865976 0.0039919953 -125.25448 0 1955600 -125.25448 -125.25448 -0.0013694553 -0.0024713448 0.0011831869 -0.002820208 -125.25448 0 1955700 -125.25448 -125.25448 8.026356e-05 6.264291e-05 0.00020217559 -2.4027821e-05 -125.25448 0 1955800 -125.25448 -125.25448 -9.8429351e-07 6.5123885e-06 -1.672322e-05 7.2579509e-06 -125.25448 0 1955900 -125.25448 -125.25448 -2.675716e-09 6.5594494e-11 -8.1482499e-09 5.5507496e-11 -125.25448 0 1955968 -125.25448 -125.25448 -4.2442797e-09 -3.8662575e-09 -2.1112133e-09 -6.7553683e-09 -125.25448 0 Loop time of 2.63357 on 1 procs for 871 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.247483604 -125.254477686 -125.254477686 Force two-norm initial, final = 1.08678 2.39556e-11 Force max component initial, final = 1.06251 1.67133e-11 Final line search alpha, max atom move = 1 1.67133e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0618 | 2.0618 | 2.0618 | 0.0 | 78.29 Neigh | 0.22178 | 0.22178 | 0.22178 | 0.0 | 8.42 Comm | 0.070052 | 0.070052 | 0.070052 | 0.0 | 2.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.04 Other | | 0.2787 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48634 ave 48634 max 48634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48634 Ave neighs/atom = 419.259 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 : 1955968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955968 -125.32719 -125.32719 -157.90513 8.8286552 1.7558131 -484.29985 -125.32719 0 1956000 -125.33539 -125.33539 24.488039 -17.432527 106.35606 -15.459414 -125.33539 0 1956100 -125.33613 -125.33613 7.836536 0.94924047 16.679293 5.8810744 -125.33613 0 1956200 -125.33617 -125.33617 0.78425702 -0.44519352 1.999567 0.79839759 -125.33617 0 1956300 -125.33617 -125.33617 0.083778613 -0.18744508 0.31066485 0.12811606 -125.33617 0 1956400 -125.33617 -125.33617 0.034134961 0.0041112096 0.1136383 -0.015344627 -125.33617 0 1956500 -125.33617 -125.33617 -0.0016944068 -0.026607153 0.027682721 -0.0061587883 -125.33617 0 1956600 -125.33617 -125.33617 -0.0016578821 0.0080061601 -0.011080717 -0.0018990894 -125.33617 0 1956700 -125.33617 -125.33617 -2.5852425e-06 -6.2608113e-05 1.4973677e-05 3.9878709e-05 -125.33617 0 1956800 -125.33617 -125.33617 8.13253e-10 -5.1497782e-07 -4.1386359e-07 9.3128116e-07 -125.33617 0 1956900 -125.33617 -125.33617 2.8198136e-10 -1.0673916e-09 8.3877014e-10 1.0745656e-09 -125.33617 0 1956978 -125.33617 -125.33617 3.1454295e-09 -5.4134246e-09 1.1001201e-08 3.8485118e-09 -125.33617 0 Loop time of 3.27726 on 1 procs for 1010 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.327189922 -125.336168779 -125.336168779 Force two-norm initial, final = 1.22414 3.20096e-11 Force max component initial, final = 1.19758 2.71902e-11 Final line search alpha, max atom move = 1 2.71902e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5334 | 2.5334 | 2.5334 | 0.0 | 77.30 Neigh | 0.26448 | 0.26448 | 0.26448 | 0.0 | 8.07 Comm | 0.13654 | 0.13654 | 0.13654 | 0.0 | 4.17 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.04 Other | | 0.3413 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956978 -125.41739 -125.41739 -172.65276 0.17746413 4.2741652 -522.40992 -125.41739 0 1957000 -125.42658 -125.42658 -27.989166 -43.825063 -34.738513 -5.403921 -125.42658 0 1957100 -125.42815 -125.42815 -0.12435471 -0.32957349 -0.40245872 0.35896808 -125.42815 0 1957200 -125.42816 -125.42816 0.00095857993 1.1053435 -0.41261344 -0.68985435 -125.42816 0 1957300 -125.42816 -125.42816 0.2975792 0.54926459 0.36024643 -0.016773418 -125.42816 0 1957400 -125.42816 -125.42816 -0.0070260221 -0.017439975 -0.016179196 0.012541104 -125.42816 0 1957500 -125.42816 -125.42816 -4.8911462e-06 -0.0002297833 -0.00016997036 0.00038508022 -125.42816 0 1957600 -125.42816 -125.42816 1.8426996e-07 4.5239553e-07 5.6783271e-07 -4.6741837e-07 -125.42816 0 1957700 -125.42816 -125.42816 8.6411389e-08 1.184641e-07 6.0516824e-08 8.0253239e-08 -125.42816 0 1957729 -125.42816 -125.42816 -2.5663587e-07 -2.4414496e-07 -3.1682379e-07 -2.0893887e-07 -125.42816 0 Loop time of 1.89918 on 1 procs for 751 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 = -125.417394762 -125.428164495 -125.428164495 Force two-norm initial, final = 1.3207 1.12126e-09 Force max component initial, final = 1.29109 7.82581e-10 Final line search alpha, max atom move = 1 7.82581e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 77.03 Neigh | 0.19785 | 0.19785 | 0.19785 | 0.0 | 10.42 Comm | 0.062607 | 0.062607 | 0.062607 | 0.0 | 3.30 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.05 Other | | 0.1746 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 419.233 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 : 1957729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957729 -125.51597 -125.51597 -184.96512 -16.500995 9.859489 -548.25385 -125.51597 0 1957800 -125.52783 -125.52783 38.300776 -29.556811 60.053196 84.405942 -125.52783 0 1957900 -125.52814 -125.52814 -8.5661215 -12.81823 -11.007875 -1.8722595 -125.52814 0 1958000 -125.52816 -125.52816 -1.0410378 -1.7494651 -0.37603182 -0.99761656 -125.52816 0 1958100 -125.52816 -125.52816 0.45010078 0.2462982 1.0008487 0.10315541 -125.52816 0 1958200 -125.52816 -125.52816 -0.0088452265 -0.016956487 0.0017159098 -0.011295103 -125.52816 0 1958300 -125.52816 -125.52816 0.0031100907 0.013027102 0.0075578834 -0.011254713 -125.52816 0 1958400 -125.52816 -125.52816 0.002745672 0.0053094438 -7.8974608e-05 0.0030065468 -125.52816 0 1958500 -125.52816 -125.52816 1.1056012e-06 -9.1068906e-05 -2.8127811e-05 0.00012251352 -125.52816 0 1958600 -125.52816 -125.52816 4.4307398e-09 2.4814536e-09 9.7117715e-09 1.0989943e-09 -125.52816 0 1958662 -125.52816 -125.52816 1.0820793e-09 -1.3974349e-10 1.1070351e-09 2.2789463e-09 -125.52816 0 Loop time of 2.02391 on 1 procs for 933 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 = -125.515971899 -125.528162029 -125.528162029 Force two-norm initial, final = 1.38693 8.65687e-12 Force max component initial, final = 1.35415 5.62918e-12 Final line search alpha, max atom move = 1 5.62918e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5114 | 1.5114 | 1.5114 | 0.0 | 74.68 Neigh | 0.22164 | 0.22164 | 0.22164 | 0.0 | 10.95 Comm | 0.075403 | 0.075403 | 0.075403 | 0.0 | 3.73 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.05 Other | | 0.2142 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48636 ave 48636 max 48636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48636 Ave neighs/atom = 419.276 Neighbor list builds = 156 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958662 -125.61899 -125.61899 -187.86087 -36.352444 21.026402 -548.25658 -125.61899 0 1958700 -125.63031 -125.63031 -0.78823877 104.09991 -43.237557 -63.227065 -125.63031 0 1958800 -125.63129 -125.63129 -5.3157289 -3.1234784 -11.924172 -0.89953628 -125.63129 0 1958900 -125.63137 -125.63137 -8.1044115 -11.939256 -15.162648 2.7886691 -125.63137 0 1959000 -125.63138 -125.63138 -0.86105545 -1.67204 0.80156491 -1.7126913 -125.63138 0 1959100 -125.63138 -125.63138 -0.066544847 0.068839663 -0.17013873 -0.098335478 -125.63138 0 1959200 -125.63138 -125.63138 -0.14542654 -0.18198197 -0.07571857 -0.1785791 -125.63138 0 1959300 -125.63138 -125.63138 -0.011280328 -0.061050015 0.0097688948 0.017440137 -125.63138 0 1959400 -125.63138 -125.63138 -9.8584782e-05 0.049948209 0.035301374 -0.085545338 -125.63138 0 1959500 -125.63138 -125.63138 -1.0591123e-05 0.000132862 -0.00019886799 3.4232618e-05 -125.63138 0 1959600 -125.63138 -125.63138 1.1028546e-07 8.5219429e-06 -3.0401302e-06 -5.1509564e-06 -125.63138 0 1959700 -125.63138 -125.63138 4.3625138e-09 1.0137622e-08 1.2742554e-08 -9.7926348e-09 -125.63138 0 1959800 -125.63138 -125.63138 1.056435e-10 5.113764e-11 4.1915867e-10 -1.5336581e-10 -125.63138 0 1959869 -125.63138 -125.63138 7.1220235e-10 6.7382976e-10 -9.6100137e-11 1.5588774e-09 -125.63138 0 Loop time of 3.56462 on 1 procs for 1207 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 = -125.618989565 -125.631382345 -125.631382345 Force two-norm initial, final = 1.39029 4.29484e-12 Force max component initial, final = 1.3533 3.84825e-12 Final line search alpha, max atom move = 1 3.84825e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8304 | 2.8304 | 2.8304 | 0.0 | 79.40 Neigh | 0.33401 | 0.33401 | 0.33401 | 0.0 | 9.37 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 3.21 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.04 Other | | 0.2839 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 275 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959869 -125.71862 -125.71862 -179.52761 -63.069865 36.094789 -511.60776 -125.71862 0 1959900 -125.72823 -125.72823 11.079075 3.0076346 14.446846 15.782744 -125.72823 0 1960000 -125.7295 -125.7295 1.0972736 -1.0832525 3.4569335 0.91813976 -125.7295 0 1960100 -125.72953 -125.72953 0.041022824 -0.15706116 0.53982466 -0.25969502 -125.72953 0 1960200 -125.72953 -125.72953 0.31135621 -0.12738069 0.55975105 0.50169827 -125.72953 0 1960300 -125.72953 -125.72953 0.02394552 -0.20974194 0.12429027 0.15728823 -125.72953 0 1960400 -125.72953 -125.72953 -0.033516987 0.052637492 -0.086466197 -0.066722256 -125.72953 0 1960500 -125.72953 -125.72953 -0.073538869 0.013157557 -0.16277616 -0.070998006 -125.72953 0 1960600 -125.72953 -125.72953 0.0012019736 -0.002073356 0.000363971 0.0053153058 -125.72953 0 1960700 -125.72953 -125.72953 8.0739717e-05 -0.00038528399 -0.0022307505 0.0028582536 -125.72953 0 1960800 -125.72953 -125.72953 0.0073345529 0.005827121 0.010289 0.0058875371 -125.72953 0 1960900 -125.72953 -125.72953 -0.0041243744 -0.0076779145 -0.0039451443 -0.00075006429 -125.72953 0 1960959 -125.72953 -125.72953 6.6249312e-06 4.5178638e-06 2.1676415e-06 1.3189288e-05 -125.72953 0 Loop time of 3.51434 on 1 procs for 1090 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.71861635 -125.729533908 -125.729533908 Force two-norm initial, final = 1.30625 2.72818e-07 Force max component initial, final = 1.26208 6.66547e-08 Final line search alpha, max atom move = 0.5 3.33273e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6638 | 2.6638 | 2.6638 | 0.0 | 75.80 Neigh | 0.31237 | 0.31237 | 0.31237 | 0.0 | 8.89 Comm | 0.18495 | 0.18495 | 0.18495 | 0.0 | 5.26 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.04 Other | | 0.3517 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48704 ave 48704 max 48704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48704 Ave neighs/atom = 419.862 Neighbor list builds = 160 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960959 -125.80385 -125.80385 -150.79935 -90.684464 59.435371 -421.14895 -125.80385 0 1961000 -125.81083 -125.81083 -8.7047505 -2.8855539 -19.708186 -3.5205118 -125.81083 0 1961100 -125.81128 -125.81128 -4.4836991 -4.2349128 -1.7251692 -7.4910154 -125.81128 0 1961200 -125.81131 -125.81131 0.086400713 -0.039981575 -0.068241264 0.36742498 -125.81131 0 1961300 -125.81131 -125.81131 -0.13708194 0.10439992 -0.50556512 -0.010080623 -125.81131 0 1961400 -125.81131 -125.81131 0.044468983 0.10177081 -0.019627062 0.051263204 -125.81131 0 1961500 -125.81131 -125.81131 0.018141508 0.0011193329 0.024817666 0.028487525 -125.81131 0 1961600 -125.81131 -125.81131 0.00054743004 0.00074507559 0.00027919728 0.00061801726 -125.81131 0 1961638 -125.81131 -125.81131 0.0020020393 0.00281729 0.00058238413 0.0026064437 -125.81131 0 Loop time of 2.31229 on 1 procs for 679 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.803851575 -125.811308424 -125.811308424 Force two-norm initial, final = 1.09859 9.92116e-06 Force max component initial, final = 1.03836 6.94307e-06 Final line search alpha, max atom move = 1 6.94307e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6738 | 1.6738 | 1.6738 | 0.0 | 72.39 Neigh | 0.33465 | 0.33465 | 0.33465 | 0.0 | 14.47 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 2.72 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.03 Other | | 0.2399 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48768 ave 48768 max 48768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48768 Ave neighs/atom = 420.414 Neighbor list builds = 146 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961638 -125.8619 -125.8619 -105.53632 -118.56277 86.982054 -285.02824 -125.8619 0 1961700 -125.8651 -125.8651 3.8712856 4.9117377 5.6702738 1.0318455 -125.8651 0 1961800 -125.86518 -125.86518 -0.99948336 -0.90766469 -1.6892369 -0.40154848 -125.86518 0 1961900 -125.86518 -125.86518 0.052053074 0.13532671 -0.026716062 0.04754857 -125.86518 0 1962000 -125.86518 -125.86518 0.0063527745 0.0047423863 0.0036432415 0.010672696 -125.86518 0 1962100 -125.86518 -125.86518 -0.0033094048 -0.0017163214 -0.0058130518 -0.0023988412 -125.86518 0 1962150 -125.86518 -125.86518 -1.7523235e-06 7.3035574e-06 -2.2598379e-06 -1.030069e-05 -125.86518 0 Loop time of 1.60705 on 1 procs for 512 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 = -125.861897897 -125.865184067 -125.865184067 Force two-norm initial, final = 0.806628 3.02144e-07 Force max component initial, final = 0.702441 5.91297e-08 Final line search alpha, max atom move = 1 5.91297e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 77.06 Neigh | 0.18717 | 0.18717 | 0.18717 | 0.0 | 11.65 Comm | 0.0642 | 0.0642 | 0.0642 | 0.0 | 3.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.04 Other | | 0.1166 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 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 : 1962150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962150 -125.88454 -125.88454 -42.818693 -132.40373 111.21223 -107.26458 -125.88454 0 1962200 -125.88502 -125.88502 -3.2557555 3.3647301 -7.5000907 -5.6319059 -125.88502 0 1962300 -125.88504 -125.88504 -0.061861755 -0.19080628 -0.36412168 0.36934269 -125.88504 0 1962400 -125.88504 -125.88504 0.2544447 0.057128715 0.42308881 0.28311658 -125.88504 0 1962500 -125.88504 -125.88504 -0.19668321 0.028595407 -0.19865083 -0.41999422 -125.88504 0 1962600 -125.88504 -125.88504 0.097809164 -0.15984482 0.17625416 0.27701815 -125.88504 0 1962700 -125.88504 -125.88504 -0.0023268937 -0.004315751 -0.0027256843 6.075409e-05 -125.88504 0 1962800 -125.88504 -125.88504 2.0727033e-05 2.5437068e-05 2.1347554e-05 1.5396476e-05 -125.88504 0 1962900 -125.88504 -125.88504 7.4333182e-08 -6.0126617e-08 -4.6330435e-08 3.294566e-07 -125.88504 0 1963000 -125.88504 -125.88504 2.0173254e-10 -2.403208e-08 7.6746319e-09 1.6962646e-08 -125.88504 0 1963042 -125.88504 -125.88504 3.6378839e-09 6.4060895e-09 3.411248e-10 4.1664373e-09 -125.88504 0 Loop time of 2.14948 on 1 procs for 892 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 = -125.884539184 -125.885041688 -125.885041688 Force two-norm initial, final = 0.504949 1.92596e-11 Force max component initial, final = 0.326212 1.57848e-11 Final line search alpha, max atom move = 1 1.57848e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6986 | 1.6986 | 1.6986 | 0.0 | 79.03 Neigh | 0.19285 | 0.19285 | 0.19285 | 0.0 | 8.97 Comm | 0.084235 | 0.084235 | 0.084235 | 0.0 | 3.92 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.1726 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48800 ave 48800 max 48800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48800 Ave neighs/atom = 420.69 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 : 1963042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963042 -125.87324 -125.87324 22.528724 -129.78129 132.12833 65.239134 -125.87324 0 1963100 -125.87347 -125.87347 -0.10263825 0.16185163 0.12392328 -0.59368965 -125.87347 0 1963200 -125.87348 -125.87348 -0.087724446 -0.10325859 0.32799625 -0.48791099 -125.87348 0 1963300 -125.87348 -125.87348 0.15926426 0.12049209 0.20339542 0.15390528 -125.87348 0 1963400 -125.87348 -125.87348 -0.80899965 -0.22623987 -0.99456119 -1.2061979 -125.87348 0 1963500 -125.87348 -125.87348 -0.0014172005 -1.8443465e-05 -0.0034203785 -0.00081277944 -125.87348 0 1963600 -125.87348 -125.87348 -0.00032952905 -0.0001512115 0.00027929514 -0.0011166708 -125.87348 0 1963700 -125.87348 -125.87348 -2.1801905e-06 -2.5483457e-06 -3.6275866e-06 -3.6463905e-07 -125.87348 0 1963726 -125.87348 -125.87348 -2.3544387e-05 -8.3169888e-06 -2.4376068e-05 -3.7940104e-05 -125.87348 0 Loop time of 1.54647 on 1 procs for 684 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 = -125.873236159 -125.873479024 -125.873479024 Force two-norm initial, final = 0.485222 1.13399e-07 Force max component initial, final = 0.325498 9.34634e-08 Final line search alpha, max atom move = 1 9.34634e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 84.07 Neigh | 0.043696 | 0.043696 | 0.043696 | 0.0 | 2.83 Comm | 0.035542 | 0.035542 | 0.035542 | 0.0 | 2.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.05 Other | | 0.1663 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 1963726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963726 -125.89947 -125.89947 -53.055666 -9.5885112 -8.8003625 -140.77812 -125.89947 0 1963800 -125.90025 -125.90025 3.202873 -1.9089456 9.4878238 2.0297406 -125.90025 0 1963900 -125.90026 -125.90026 -0.90785586 -1.2451581 0.88819941 -2.366609 -125.90026 0 1964000 -125.90026 -125.90026 -0.067736482 -0.21720146 0.1442726 -0.13028058 -125.90026 0 1964100 -125.90026 -125.90026 0.0067409995 0.031187192 -0.015343747 0.0043795538 -125.90026 0 1964200 -125.90026 -125.90026 -0.00074558062 0.0033661063 0.00028249375 -0.0058853419 -125.90026 0 1964300 -125.90026 -125.90026 -0.00027735046 -0.0021481431 -0.00074919694 0.0020652887 -125.90026 0 1964400 -125.90026 -125.90026 -0.00017717535 0.00096658636 -0.00024969868 -0.0012484137 -125.90026 0 1964500 -125.90026 -125.90026 -2.1597103e-07 4.2568704e-07 5.0532737e-07 -1.5789275e-06 -125.90026 0 1964600 -125.90026 -125.90026 -1.295633e-09 -3.2823338e-10 -1.8713774e-09 -1.6872883e-09 -125.90026 0 1964624 -125.90026 -125.90026 -3.2901051e-10 -1.3493211e-10 -3.068748e-10 -5.4522462e-10 -125.90026 0 Loop time of 2.54199 on 1 procs for 898 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.899468564 -125.900263125 -125.900263125 Force two-norm initial, final = 0.35774 2.55281e-12 Force max component initial, final = 0.346827 1.34329e-12 Final line search alpha, max atom move = 1 1.34329e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0265 | 2.0265 | 2.0265 | 0.0 | 79.72 Neigh | 0.16246 | 0.16246 | 0.16246 | 0.0 | 6.39 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 4.09 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.04 Other | | 0.2478 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 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 : 1964624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964624 -125.87022 -125.87022 61.020107 -126.04356 147.84914 161.25474 -125.87022 0 1964700 -125.87125 -125.87125 -7.2390641 -1.1268727 -13.641243 -6.9490768 -125.87125 0 1964800 -125.87126 -125.87126 0.0074454009 0.072197687 -0.1430651 0.093203616 -125.87126 0 1964900 -125.87126 -125.87126 0.061923611 0.017247799 0.096317972 0.072205061 -125.87126 0 1965000 -125.87126 -125.87126 0.0013725368 3.3342848e-05 0.0029152069 0.0011690605 -125.87126 0 1965100 -125.87126 -125.87126 4.1351466e-07 -2.7918034e-06 7.7603382e-06 -3.7279907e-06 -125.87126 0 1965200 -125.87126 -125.87126 8.8241111e-08 6.1736264e-08 1.258192e-07 7.7167873e-08 -125.87126 0 1965246 -125.87126 -125.87126 9.7886019e-10 7.3689967e-10 1.3920691e-09 8.0761182e-10 -125.87126 0 Loop time of 1.85765 on 1 procs for 622 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.870221453 -125.87126324 -125.87126324 Force two-norm initial, final = 0.629007 6.04995e-12 Force max component initial, final = 0.397221 3.42886e-12 Final line search alpha, max atom move = 1 3.42886e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4955 | 1.4955 | 1.4955 | 0.0 | 80.50 Neigh | 0.12038 | 0.12038 | 0.12038 | 0.0 | 6.48 Comm | 0.083256 | 0.083256 | 0.083256 | 0.0 | 4.48 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.1577 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 1965246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965246 -125.82789 -125.82789 92.160513 -104.54319 142.32712 238.69761 -125.82789 0 1965300 -125.82981 -125.82981 -3.7253043 -12.985201 -5.8830991 7.6923869 -125.82981 0 1965400 -125.82994 -125.82994 -1.6670345 -1.0459238 -1.3708121 -2.5843675 -125.82994 0 1965500 -125.82995 -125.82995 1.8149697 2.378048 -0.046179487 3.1130406 -125.82995 0 1965600 -125.82995 -125.82995 -0.036144968 -0.03067757 -0.042982974 -0.03477436 -125.82995 0 1965700 -125.82995 -125.82995 0.00012841267 -0.00041688034 2.9041979e-05 0.00077307637 -125.82995 0 1965800 -125.82995 -125.82995 4.4400389e-05 3.6105701e-05 3.40203e-05 6.3075166e-05 -125.82995 0 1965900 -125.82995 -125.82995 8.5787291e-07 6.4805592e-07 2.3003971e-07 1.6955231e-06 -125.82995 0 1966000 -125.82995 -125.82995 -4.2543761e-09 -1.8858293e-08 2.0638483e-09 4.0313166e-09 -125.82995 0 1966100 -125.82995 -125.82995 -6.1895059e-09 -6.561589e-09 -9.0934671e-09 -2.9134615e-09 -125.82995 0 1966168 -125.82995 -125.82995 -2.5488399e-09 -4.4001475e-09 -2.1422998e-09 -1.1040725e-09 -125.82995 0 Loop time of 2.41162 on 1 procs for 922 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 = -125.827888015 -125.829946868 -125.829946868 Force two-norm initial, final = 0.744048 1.57706e-11 Force max component initial, final = 0.588072 1.08452e-11 Final line search alpha, max atom move = 1 1.08452e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7983 | 1.7983 | 1.7983 | 0.0 | 74.57 Neigh | 0.19547 | 0.19547 | 0.19547 | 0.0 | 8.11 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 4.74 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.04 Other | | 0.3023 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966168 -125.78352 -125.78352 95.974544 -89.887463 121.95231 255.85879 -125.78352 0 1966200 -125.78559 -125.78559 19.004543 -4.7965 33.63015 28.179979 -125.78559 0 1966300 -125.78584 -125.78584 3.3808268 10.820391 -0.88215636 0.20424515 -125.78584 0 1966400 -125.78586 -125.78586 -0.68488584 -0.58494263 -0.61033263 -0.85938227 -125.78586 0 1966500 -125.78586 -125.78586 0.11551054 0.036413683 0.27745912 0.032658811 -125.78586 0 1966600 -125.78586 -125.78586 -0.046661617 0.12645395 -0.15397385 -0.11246495 -125.78586 0 1966700 -125.78586 -125.78586 -0.063790463 -0.04221223 -0.093080955 -0.056078202 -125.78586 0 1966800 -125.78586 -125.78586 -0.028824887 -0.028146415 -0.060777364 0.0024491187 -125.78586 0 1966900 -125.78586 -125.78586 0.014702719 0.023019691 0.035857706 -0.014769241 -125.78586 0 1967000 -125.78586 -125.78586 0.00046682024 0.00038851257 0.0011238735 -0.00011192534 -125.78586 0 1967100 -125.78586 -125.78586 1.6390848e-06 -4.3270329e-06 -1.4056365e-05 2.3300652e-05 -125.78586 0 1967200 -125.78586 -125.78586 -3.5768581e-08 -5.1062449e-08 -3.7393686e-08 -1.8849608e-08 -125.78586 0 1967263 -125.78586 -125.78586 3.5869472e-09 6.2476001e-10 1.7005929e-09 8.4354888e-09 -125.78586 0 Loop time of 2.30804 on 1 procs for 1095 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 = -125.783524394 -125.785855534 -125.785855534 Force two-norm initial, final = 0.74708 3.99323e-11 Force max component initial, final = 0.630492 2.07857e-11 Final line search alpha, max atom move = 1 2.07857e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8313 | 1.8313 | 1.8313 | 0.0 | 79.35 Neigh | 0.18716 | 0.18716 | 0.18716 | 0.0 | 8.11 Comm | 0.096381 | 0.096381 | 0.096381 | 0.0 | 4.18 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.05 Other | | 0.1917 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967263 -125.74344 -125.74344 89.118823 -68.994879 101.58242 234.76893 -125.74344 0 1967300 -125.74523 -125.74523 -0.9578744 13.826247 -6.2835895 -10.41628 -125.74523 0 1967400 -125.74538 -125.74538 -0.46234567 -1.2485643 -0.64520855 0.5067358 -125.74538 0 1967500 -125.74539 -125.74539 0.52280772 0.19863271 0.81264835 0.55714211 -125.74539 0 1967600 -125.74539 -125.74539 0.052206057 -0.16883529 0.071090044 0.25436341 -125.74539 0 1967700 -125.74539 -125.74539 -5.4555951e-05 -0.00035705671 0.0026534775 -0.0024600887 -125.74539 0 1967800 -125.74539 -125.74539 9.3136904e-06 4.9790177e-06 7.8973946e-06 1.5064659e-05 -125.74539 0 1967900 -125.74539 -125.74539 -3.0943707e-06 -1.2024893e-06 -4.085492e-06 -3.9951307e-06 -125.74539 0 1967969 -125.74539 -125.74539 2.6430321e-10 5.4018523e-09 -3.2628345e-09 -1.3461082e-09 -125.74539 0 Loop time of 1.47362 on 1 procs for 706 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 = -125.743440389 -125.745391407 -125.745391407 Force two-norm initial, final = 0.666593 1.75033e-11 Force max component initial, final = 0.578659 1.33189e-11 Final line search alpha, max atom move = 1 1.33189e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 76.50 Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 11.06 Comm | 0.046846 | 0.046846 | 0.046846 | 0.0 | 3.18 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.1356 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48684 ave 48684 max 48684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48684 Ave neighs/atom = 419.69 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967969 -125.71105 -125.71105 71.06793 -51.944819 75.105178 190.04343 -125.71105 0 1968000 -125.71222 -125.71222 20.889983 56.169522 -15.05467 21.555095 -125.71222 0 1968100 -125.71234 -125.71234 -0.81550542 -0.69038873 -2.6365029 0.88037534 -125.71234 0 1968200 -125.71234 -125.71234 -0.81738452 -0.72233556 -0.34152558 -1.3882924 -125.71234 0 1968300 -125.71234 -125.71234 0.20868826 0.26548025 0.31164905 0.048935473 -125.71234 0 1968400 -125.71234 -125.71234 -0.0071967433 -0.0065411887 -0.0057107323 -0.0093383089 -125.71234 0 1968500 -125.71234 -125.71234 0.00022203693 -0.0015530781 0.002029679 0.00018950985 -125.71234 0 1968600 -125.71234 -125.71234 9.0518783e-07 1.6686797e-06 1.9704204e-06 -9.2353658e-07 -125.71234 0 1968700 -125.71234 -125.71234 -2.4405143e-07 -2.4826587e-07 -2.8296378e-07 -2.0092463e-07 -125.71234 0 1968800 -125.71234 -125.71234 -9.5025661e-10 -1.1811516e-09 -9.7206925e-09 8.0510742e-09 -125.71234 0 1968854 -125.71234 -125.71234 -1.6894496e-09 -1.2167079e-09 -7.5730183e-10 -3.094339e-09 -125.71234 0 Loop time of 1.74115 on 1 procs for 885 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 = -125.711051826 -125.712343411 -125.712343411 Force two-norm initial, final = 0.531002 8.91921e-12 Force max component initial, final = 0.468523 7.62839e-12 Final line search alpha, max atom move = 1 7.62839e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 78.89 Neigh | 0.10977 | 0.10977 | 0.10977 | 0.0 | 6.30 Comm | 0.057098 | 0.057098 | 0.057098 | 0.0 | 3.28 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1994 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 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 : 1968854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968854 -125.68823 -125.68823 51.12358 -34.574588 52.43138 135.51395 -125.68823 0 1968900 -125.68884 -125.68884 -6.4044687 -2.0548369 -18.809143 1.6505741 -125.68884 0 1969000 -125.68888 -125.68888 0.11382234 0.1795205 0.067844885 0.094101649 -125.68888 0 1969100 -125.68888 -125.68888 0.09194208 0.058373596 0.037214527 0.18023812 -125.68888 0 1969200 -125.68888 -125.68888 -0.00085766418 0.082155407 0.045126695 -0.12985509 -125.68888 0 1969300 -125.68888 -125.68888 -0.0050427724 0.012441279 0.007548658 -0.035118254 -125.68888 0 1969400 -125.68888 -125.68888 0.0039157119 0.0060065116 -0.0003381865 0.0060788107 -125.68888 0 1969500 -125.68888 -125.68888 -0.00083292063 -0.0017274011 -0.00014990966 -0.00062145115 -125.68888 0 1969600 -125.68888 -125.68888 -9.1482442e-07 6.4058812e-05 4.8846711e-05 -0.00011565 -125.68888 0 1969668 -125.68888 -125.68888 -1.0228282e-09 -4.3439256e-08 2.9440987e-08 1.0929785e-08 -125.68888 0 Loop time of 1.91051 on 1 procs for 814 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 = -125.688228734 -125.688884757 -125.688884757 Force two-norm initial, final = 0.376165 1.36826e-10 Force max component initial, final = 0.33415 1.07131e-10 Final line search alpha, max atom move = 1 1.07131e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 74.63 Neigh | 0.10904 | 0.10904 | 0.10904 | 0.0 | 5.71 Comm | 0.096663 | 0.096663 | 0.096663 | 0.0 | 5.06 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.05 Other | | 0.278 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48788 ave 48788 max 48788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48788 Ave neighs/atom = 420.586 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 : 1969668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969668 -125.67601 -125.67601 28.031542 -17.580516 27.577043 74.098099 -125.67601 0 1969700 -125.67619 -125.67619 -3.5240756 -0.3383291 -3.796373 -6.4375246 -125.67619 0 1969800 -125.67621 -125.67621 0.76678365 1.1612761 1.2962987 -0.15722381 -125.67621 0 1969900 -125.67621 -125.67621 0.10655779 -0.069220623 -0.15847126 0.54736525 -125.67621 0 1970000 -125.67621 -125.67621 -0.1309889 -0.12763789 -0.10295913 -0.16236967 -125.67621 0 1970100 -125.67621 -125.67621 -0.00060026395 0.0022235434 -0.0028514972 -0.001172838 -125.67621 0 1970200 -125.67621 -125.67621 -1.7731374e-07 9.6235495e-07 -4.5291136e-08 -1.449005e-06 -125.67621 0 1970300 -125.67621 -125.67621 -1.8620885e-09 1.1576028e-09 -5.55395e-09 -1.1899185e-09 -125.67621 0 1970400 -125.67621 -125.67621 2.4291757e-11 1.2054414e-09 -1.2031907e-09 7.0624617e-11 -125.67621 0 1970434 -125.67621 -125.67621 6.2019466e-10 2.1031636e-09 6.6082365e-11 -3.0866202e-10 -125.67621 0 Loop time of 1.62902 on 1 procs for 766 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 = -125.676013477 -125.676209759 -125.676209759 Force two-norm initial, final = 0.204014 6.6034e-12 Force max component initial, final = 0.182735 5.18716e-12 Final line search alpha, max atom move = 1 5.18716e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3476 | 1.3476 | 1.3476 | 0.0 | 82.73 Neigh | 0.041024 | 0.041024 | 0.041024 | 0.0 | 2.52 Comm | 0.071483 | 0.071483 | 0.071483 | 0.0 | 4.39 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1678 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48820 ave 48820 max 48820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48820 Ave neighs/atom = 420.862 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970434 -125.67466 -125.67466 2.7481626 -3.8685743 3.0897764 9.0232857 -125.67466 0 1970500 -125.67466 -125.67466 0.064308954 0.42857784 -0.76470227 0.5290513 -125.67466 0 1970600 -125.67466 -125.67466 -0.29931118 -0.12760675 -0.37077353 -0.39955327 -125.67466 0 1970700 -125.67466 -125.67466 0.012059194 -0.075109111 0.1149553 -0.0036686053 -125.67466 0 1970800 -125.67466 -125.67466 -0.045107685 0.030409939 -0.10975636 -0.055976638 -125.67466 0 1970894 -125.67466 -125.67466 2.6977163e-05 0.0010341222 -0.0010725696 0.00011937893 -125.67466 0 Loop time of 0.829012 on 1 procs for 460 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 = -125.67465504 -125.674658397 -125.674658397 Force two-norm initial, final = 0.0259797 3.75853e-06 Force max component initial, final = 0.0222542 2.64531e-06 Final line search alpha, max atom move = 1 2.64531e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65244 | 0.65244 | 0.65244 | 0.0 | 78.70 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.50 Comm | 0.035937 | 0.035937 | 0.035937 | 0.0 | 4.33 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.1193 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 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 : 1970894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970894 -125.68419 -125.68419 -20.891755 11.44974 -19.579783 -54.545222 -125.68419 0 1970900 -125.68426 -125.68426 -11.631454 -10.193134 -18.356796 -6.3444319 -125.68426 0 1971000 -125.68429 -125.68429 -0.96647009 -0.79319113 1.7406123 -3.8468314 -125.68429 0 1971100 -125.68429 -125.68429 -0.27968013 -0.13743643 -0.52988209 -0.17172186 -125.68429 0 1971200 -125.68429 -125.68429 -0.012886257 -0.18400316 0.11098318 0.034361205 -125.68429 0 1971300 -125.68429 -125.68429 -0.06758745 -0.046326993 -0.036646709 -0.11978865 -125.68429 0 1971400 -125.68429 -125.68429 -0.0004797167 -0.0035183072 -0.0089957597 0.011074917 -125.68429 0 1971500 -125.68429 -125.68429 -5.3407569e-05 -0.0009496917 0.0062775686 -0.0054880996 -125.68429 0 1971600 -125.68429 -125.68429 -0.011288887 -0.0050902282 -0.005444672 -0.023331762 -125.68429 0 1971700 -125.68429 -125.68429 -1.1501246e-05 -2.1025079e-06 -1.6633867e-05 -1.5767365e-05 -125.68429 0 1971800 -125.68429 -125.68429 -2.9791614e-07 -1.8233873e-07 -3.7855841e-07 -3.3285129e-07 -125.68429 0 1971894 -125.68429 -125.68429 1.5502289e-10 -3.4845628e-10 4.3219327e-10 3.8133167e-10 -125.68429 0 Loop time of 2.55483 on 1 procs for 1000 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 = -125.684189573 -125.684294934 -125.684294934 Force two-norm initial, final = 0.148678 2.89212e-12 Force max component initial, final = 0.134527 1.06588e-12 Final line search alpha, max atom move = 1 1.06588e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1188 | 2.1188 | 2.1188 | 0.0 | 82.93 Neigh | 0.067486 | 0.067486 | 0.067486 | 0.0 | 2.64 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 4.01 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.04 Other | | 0.2649 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 1971894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971894 -125.70436 -125.70436 -40.778487 30.235217 -40.999629 -111.57105 -125.70436 0 1971900 -125.70467 -125.70467 -25.575741 -19.425451 -39.23215 -18.069622 -125.70467 0 1972000 -125.70483 -125.70483 -0.36444073 -0.058052114 -3.0442502 2.0089802 -125.70483 0 1972100 -125.70483 -125.70483 0.43992402 0.95992102 0.7645683 -0.40471726 -125.70483 0 1972200 -125.70483 -125.70483 0.22119406 0.59855044 -0.080811397 0.14584314 -125.70483 0 1972300 -125.70483 -125.70483 0.05639807 0.10110172 -0.08367099 0.15176348 -125.70483 0 1972400 -125.70483 -125.70483 0.012014869 0.024882573 -0.0076836565 0.018845691 -125.70483 0 1972500 -125.70483 -125.70483 0.00066867329 0.0012561121 0.00035905586 0.00039085191 -125.70483 0 1972576 -125.70483 -125.70483 0.0005957649 5.7927105e-05 0.0010239842 0.00070538344 -125.70483 0 Loop time of 1.50385 on 1 procs for 682 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 = -125.704362626 -125.704832779 -125.704832779 Force two-norm initial, final = 0.308908 3.10647e-06 Force max component initial, final = 0.275155 2.5251e-06 Final line search alpha, max atom move = 1 2.5251e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 81.86 Neigh | 0.075313 | 0.075313 | 0.075313 | 0.0 | 5.01 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 2.56 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Other | | 0.1579 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 1972576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972576 -125.73442 -125.73442 -61.572231 43.810519 -63.368049 -165.15916 -125.73442 0 1972600 -125.73533 -125.73533 17.051858 -18.346232 33.200461 36.301344 -125.73533 0 1972700 -125.73545 -125.73545 -3.0893962 -4.8427815 1.1427308 -5.5681379 -125.73545 0 1972800 -125.73546 -125.73546 0.39068439 0.40082341 0.60162383 0.16960592 -125.73546 0 1972900 -125.73546 -125.73546 0.050747672 -0.21859545 0.13945051 0.23138796 -125.73546 0 1972967 -125.73546 -125.73546 2.6280321e-05 -0.0028606476 0.0020642761 0.00087521246 -125.73546 0 Loop time of 1.44687 on 1 procs for 391 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 = -125.734416292 -125.735457364 -125.735457364 Force two-norm initial, final = 0.458831 3.2024e-05 Force max component initial, final = 0.407268 7.05249e-06 Final line search alpha, max atom move = 1 7.05249e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 74.24 Neigh | 0.20951 | 0.20951 | 0.20951 | 0.0 | 14.48 Comm | 0.045217 | 0.045217 | 0.045217 | 0.0 | 3.13 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.03 Other | | 0.1174 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 Neighbor list builds = 111 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 : 1972967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972967 -125.77269 -125.77269 -76.604888 59.276196 -83.87264 -205.21822 -125.77269 0 1973000 -125.77419 -125.77419 0.26832891 -7.012247 0.51306851 7.3041653 -125.77419 0 1973100 -125.77433 -125.77433 -0.4645973 -0.74971105 -1.6117229 0.9676421 -125.77433 0 1973200 -125.77434 -125.77434 -0.074253368 -0.25401229 0.058579028 -0.027326844 -125.77434 0 1973300 -125.77434 -125.77434 0.21745661 0.35741364 0.2284683 0.066487887 -125.77434 0 1973400 -125.77435 -125.77435 -0.099498515 -0.28702354 0.074626795 -0.086098798 -125.77435 0 1973500 -125.77435 -125.77435 -0.00076343381 0.0056181669 0.0019295682 -0.0098380366 -125.77435 0 1973600 -125.77435 -125.77435 0.00020662365 -2.7202592e-05 0.00024506788 0.00040200565 -125.77435 0 1973619 -125.77435 -125.77435 -0.0024676716 -0.00054097768 -0.0036155516 -0.0032464856 -125.77435 0 Loop time of 1.53314 on 1 procs for 652 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 = -125.772685792 -125.774345036 -125.774345036 Force two-norm initial, final = 0.577653 1.21457e-05 Force max component initial, final = 0.505965 8.91277e-06 Final line search alpha, max atom move = 1 8.91277e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 74.84 Neigh | 0.1557 | 0.1557 | 0.1557 | 0.0 | 10.16 Comm | 0.052981 | 0.052981 | 0.052981 | 0.0 | 3.46 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.176 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48908 ave 48908 max 48908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48908 Ave neighs/atom = 421.621 Neighbor list builds = 128 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 : 1973619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973619 -125.81611 -125.81611 -87.009438 75.558607 -104.00911 -232.57782 -125.81611 0 1973700 -125.81818 -125.81818 -0.99037446 3.7319844 -1.6518891 -5.0512187 -125.81818 0 1973800 -125.81823 -125.81823 -1.5674096 -1.4759842 -3.851063 0.62481842 -125.81823 0 1973900 -125.81824 -125.81824 -0.21724162 -0.56761941 0.023236262 -0.10734172 -125.81824 0 1974000 -125.81824 -125.81824 -0.12324914 -0.058211712 -0.27900728 -0.032528418 -125.81824 0 1974100 -125.81824 -125.81824 -0.1669856 -0.13464169 -0.24865113 -0.11766398 -125.81824 0 1974200 -125.81824 -125.81824 -0.003698275 -0.0047359859 0.023261177 -0.029620016 -125.81824 0 1974300 -125.81824 -125.81824 -0.0055635684 0.0077979459 -0.0097906418 -0.014698009 -125.81824 0 1974400 -125.81824 -125.81824 8.5788961e-05 -0.00022050843 0.00038465266 9.3222645e-05 -125.81824 0 1974500 -125.81824 -125.81824 2.8682395e-07 -4.448818e-07 5.0041241e-06 -3.6987704e-06 -125.81824 0 1974600 -125.81824 -125.81824 2.3653191e-08 3.605984e-07 -3.2891865e-07 3.9279832e-08 -125.81824 0 1974696 -125.81824 -125.81824 -1.6124097e-09 -1.3785644e-09 -4.0176528e-09 5.5898825e-10 -125.81824 0 Loop time of 2.75711 on 1 procs for 1077 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 = -125.816114065 -125.818236172 -125.818236172 Force two-norm initial, final = 0.667975 1.25446e-11 Force max component initial, final = 0.573301 9.90201e-12 Final line search alpha, max atom move = 1 9.90201e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1297 | 2.1297 | 2.1297 | 0.0 | 77.24 Neigh | 0.1338 | 0.1338 | 0.1338 | 0.0 | 4.85 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 4.68 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.05 Other | | 0.363 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48933 ave 48933 max 48933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48933 Ave neighs/atom = 421.836 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 : 1974696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974696 -125.85954 -125.85954 -85.6474 93.013085 -121.90598 -228.04931 -125.85954 0 1974700 -125.86009 -125.86009 -58.510636 113.23997 26.668477 -315.44035 -125.86009 0 1974800 -125.8616 -125.8616 -8.376091 -23.558948 -0.93530286 -0.63402196 -125.8616 0 1974900 -125.86162 -125.86162 -0.07427552 -0.072522919 0.083578584 -0.23388223 -125.86162 0 1975000 -125.86162 -125.86162 -0.041304061 0.16450091 0.079671497 -0.36808459 -125.86162 0 1975100 -125.86162 -125.86162 -0.0014657447 0.036659557 -0.039861556 -0.0011952349 -125.86162 0 1975200 -125.86162 -125.86162 0.00057271349 -0.009341797 -0.00034352652 0.011403464 -125.86162 0 1975300 -125.86162 -125.86162 0.0062641895 0.014040399 0.0056998851 -0.0009477152 -125.86162 0 1975400 -125.86162 -125.86162 0.00094242323 -0.0066730434 0.0022547925 0.0072455206 -125.86162 0 1975500 -125.86162 -125.86162 -1.2465404e-07 -5.2726101e-06 -2.1015774e-06 7.0002254e-06 -125.86162 0 1975600 -125.86162 -125.86162 -2.8207361e-09 -4.1728205e-09 -2.0303137e-09 -2.2590741e-09 -125.86162 0 1975624 -125.86162 -125.86162 -1.756049e-09 9.1762069e-11 -1.6404275e-09 -3.7194815e-09 -125.86162 0 Loop time of 1.64125 on 1 procs for 928 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 = -125.859542887 -125.861623145 -125.861623145 Force two-norm initial, final = 0.68942 1.26881e-11 Force max component initial, final = 0.562007 9.16687e-12 Final line search alpha, max atom move = 1 9.16687e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 71.55 Neigh | 0.21684 | 0.21684 | 0.21684 | 0.0 | 13.21 Comm | 0.080521 | 0.080521 | 0.080521 | 0.0 | 4.91 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1684 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1975624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975624 -125.8945 -125.8945 -66.264752 112.98326 -134.60222 -177.17529 -125.8945 0 1975700 -125.8958 -125.8958 -1.0532321 -0.020441167 2.4754569 -5.6147121 -125.8958 0 1975800 -125.89583 -125.89583 -0.31281069 -0.29883347 -0.3331076 -0.30649099 -125.89583 0 1975900 -125.89583 -125.89583 0.004584025 -0.022775835 -0.027118261 0.063646171 -125.89583 0 1976000 -125.89583 -125.89583 0.28535842 0.1966755 0.26944009 0.38995965 -125.89583 0 1976100 -125.89583 -125.89583 -9.7813649e-05 -0.00068067632 0.00070240943 -0.00031517406 -125.89583 0 1976123 -125.89583 -125.89583 -0.0013731268 -0.0010967807 -0.0015405545 -0.0014820452 -125.89583 0 Loop time of 0.979982 on 1 procs for 499 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 = -125.894502463 -125.895833784 -125.895833784 Force two-norm initial, final = 0.623361 5.97462e-06 Force max component initial, final = 0.436534 3.7958e-06 Final line search alpha, max atom move = 1 3.7958e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74275 | 0.74275 | 0.74275 | 0.0 | 75.79 Neigh | 0.11833 | 0.11833 | 0.11833 | 0.0 | 12.07 Comm | 0.030528 | 0.030528 | 0.030528 | 0.0 | 3.12 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.05 Other | | 0.08774 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48950 ave 48950 max 48950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48950 Ave neighs/atom = 421.983 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976123 -125.90953 -125.90953 -27.029273 131.51836 -138.64729 -73.958882 -125.90953 0 1976200 -125.90982 -125.90982 2.9436656 2.6599796 5.4771658 0.69385142 -125.90982 0 1976300 -125.90983 -125.90983 -0.15108888 -0.27561961 -0.095496482 -0.082150538 -125.90983 0 1976400 -125.90983 -125.90983 0.031080721 0.0016310841 0.16617327 -0.074562186 -125.90983 0 1976500 -125.90983 -125.90983 -0.04057458 -0.041940661 -0.045891926 -0.033891152 -125.90983 0 1976600 -125.90983 -125.90983 -0.0053508703 0.0083585283 -0.0075935027 -0.016817636 -125.90983 0 1976700 -125.90983 -125.90983 -5.7601976e-05 0.000139209 -8.3878317e-05 -0.00022813661 -125.90983 0 1976800 -125.90983 -125.90983 -0.00013289759 5.8632129e-05 -0.00028187042 -0.00017545447 -125.90983 0 1976900 -125.90983 -125.90983 7.1798281e-08 1.1849618e-07 4.7376444e-08 4.9522217e-08 -125.90983 0 1977000 -125.90983 -125.90983 9.7821989e-10 -5.308963e-09 2.898952e-09 5.3446706e-09 -125.90983 0 1977042 -125.90983 -125.90983 1.937306e-09 3.6034391e-09 7.0544538e-09 -4.8459748e-09 -125.90983 0 Loop time of 1.66999 on 1 procs for 919 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 = -125.90952566 -125.909829652 -125.909829652 Force two-norm initial, final = 0.506632 2.39865e-11 Force max component initial, final = 0.341549 1.73813e-11 Final line search alpha, max atom move = 1 1.73813e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 84.37 Neigh | 0.054887 | 0.054887 | 0.054887 | 0.0 | 3.29 Comm | 0.047623 | 0.047623 | 0.047623 | 0.0 | 2.85 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.1574 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 1977042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977042 -125.89297 -125.89297 33.718663 142.9655 -131.07932 89.269812 -125.89297 0 1977100 -125.89334 -125.89334 -10.826736 0.18886055 -12.597771 -20.071297 -125.89334 0 1977200 -125.89335 -125.89335 -0.15474464 -0.3280813 -0.2874286 0.15127599 -125.89335 0 1977300 -125.89335 -125.89335 0.32633489 0.2770506 0.46876587 0.23318819 -125.89335 0 1977400 -125.89335 -125.89335 -0.016675183 -0.021011531 -0.035583494 0.0065694752 -125.89335 0 1977492 -125.89335 -125.89335 -0.00040725361 -0.0012546428 -0.0008522961 0.00088517806 -125.89335 0 Loop time of 0.735747 on 1 procs for 450 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 = -125.892965742 -125.893350533 -125.893350533 Force two-norm initial, final = 0.528531 7.85126e-06 Force max component initial, final = 0.352163 3.09005e-06 Final line search alpha, max atom move = 1 3.09005e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58235 | 0.58235 | 0.58235 | 0.0 | 79.15 Neigh | 0.059124 | 0.059124 | 0.059124 | 0.0 | 8.04 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 3.59 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.07 Other | | 0.06732 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48939 ave 48939 max 48939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48939 Ave neighs/atom = 421.888 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 : 1977492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977492 -125.83914 -125.83914 107.94437 142.69372 -111.0019 292.14129 -125.83914 0 1977500 -125.84129 -125.84129 -16.246284 -13.338486 -18.631767 -16.768599 -125.84129 0 1977600 -125.84224 -125.84224 -0.21202443 -4.7494213 2.5536558 1.5596922 -125.84224 0 1977700 -125.84226 -125.84226 0.2064811 0.47568443 0.21944623 -0.07568737 -125.84226 0 1977800 -125.84226 -125.84226 0.0020678759 -0.050924293 0.0079868976 0.049141024 -125.84226 0 1977900 -125.84226 -125.84226 0.0060388344 0.01498204 -0.00064591347 0.003780377 -125.84226 0 1978000 -125.84226 -125.84226 5.2269598e-06 1.0936468e-06 5.3839947e-06 9.203238e-06 -125.84226 0 1978100 -125.84226 -125.84226 8.199095e-10 -6.197062e-09 1.2521692e-08 -3.8649018e-09 -125.84226 0 1978200 -125.84226 -125.84226 -8.3867987e-09 -1.2286797e-08 -8.5339827e-09 -4.3396168e-09 -125.84226 0 1978239 -125.84226 -125.84226 -7.8351658e-09 -4.1304742e-09 -2.3720166e-08 4.3451423e-09 -125.84226 0 Loop time of 1.84366 on 1 procs for 747 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 = -125.83913622 -125.842255954 -125.842255954 Force two-norm initial, final = 0.863279 6.04219e-11 Force max component initial, final = 0.719681 5.84616e-11 Final line search alpha, max atom move = 1 5.84616e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 77.50 Neigh | 0.13367 | 0.13367 | 0.13367 | 0.0 | 7.25 Comm | 0.087442 | 0.087442 | 0.087442 | 0.0 | 4.74 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.1925 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 1978239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978239 -125.7534 -125.7534 178.43368 126.19494 -83.506663 492.61277 -125.7534 0 1978300 -125.7612 -125.7612 -29.708662 -34.951127 -11.645688 -42.529171 -125.7612 0 1978400 -125.76149 -125.76149 -1.2476115 -0.51683864 -1.7820532 -1.4439426 -125.76149 0 1978500 -125.7615 -125.7615 -0.575997 -1.0758838 0.4864462 -1.1385534 -125.7615 0 1978600 -125.7615 -125.7615 -0.13435176 -0.54352912 0.2772154 -0.13674157 -125.7615 0 1978700 -125.7615 -125.7615 0.0057232043 -0.003371448 0.0078008279 0.012740233 -125.7615 0 1978800 -125.7615 -125.7615 0.0007850636 0.0023904022 0.00014101465 -0.00017622603 -125.7615 0 1978900 -125.7615 -125.7615 0.00029706509 -2.1843958e-05 0.00032739772 0.00058564152 -125.7615 0 1978926 -125.7615 -125.7615 8.8607658e-05 0.00012047129 -0.00010443399 0.00024978568 -125.7615 0 Loop time of 2.11717 on 1 procs for 687 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 = -125.753400417 -125.761499119 -125.761499119 Force two-norm initial, final = 1.30086 7.31344e-07 Force max component initial, final = 1.21384 6.15423e-07 Final line search alpha, max atom move = 1 6.15423e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.679 | 1.679 | 1.679 | 0.0 | 79.31 Neigh | 0.14933 | 0.14933 | 0.14933 | 0.0 | 7.05 Comm | 0.047354 | 0.047354 | 0.047354 | 0.0 | 2.24 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.2404 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48887 ave 48887 max 48887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48887 Ave neighs/atom = 421.44 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978926 -125.64955 -125.64955 225.14032 95.632741 -56.735867 636.5241 -125.64955 0 1979000 -125.66216 -125.66216 0.081006024 -7.8955264 4.0121262 4.1264183 -125.66216 0 1979100 -125.66234 -125.66234 2.1641891 1.4135975 3.6292165 1.4497532 -125.66234 0 1979200 -125.66234 -125.66234 -0.47312711 -0.52749227 -0.48452793 -0.40736112 -125.66234 0 1979300 -125.66234 -125.66234 0.015620514 -0.060173613 0.27997188 -0.17293673 -125.66234 0 1979400 -125.66234 -125.66234 0.04238772 0.082894341 0.055823859 -0.011555039 -125.66234 0 1979500 -125.66234 -125.66234 0.07128839 0.099365587 -0.029329616 0.1438292 -125.66234 0 1979600 -125.66234 -125.66234 0.015546505 -0.0038414672 0.010508163 0.03997282 -125.66234 0 1979700 -125.66234 -125.66234 0.051779762 0.15021661 0.010067554 -0.0049448771 -125.66234 0 1979800 -125.66234 -125.66234 0.0082329803 0.0062337902 0.013042946 0.0054222053 -125.66234 0 1979900 -125.66234 -125.66234 0.002404518 0.0041377929 0.0031603944 -8.4633316e-05 -125.66234 0 1980000 -125.66234 -125.66234 -0.00015088758 -0.00011484271 -0.00011945174 -0.00021836829 -125.66234 0 1980100 -125.66234 -125.66234 1.1812843e-07 3.3237741e-08 1.8150991e-07 1.3963763e-07 -125.66234 0 1980200 -125.66234 -125.66234 1.7061122e-08 3.3073537e-08 8.1959434e-09 9.9138859e-09 -125.66234 0 1980221 -125.66234 -125.66234 6.5900663e-10 -4.3765035e-09 6.047528e-09 3.0599533e-10 -125.66234 0 Loop time of 4.19484 on 1 procs for 1295 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 = -125.649553391 -125.662341806 -125.662341806 Force two-norm initial, final = 1.63324 2.15741e-11 Force max component initial, final = 1.56911 1.49168e-11 Final line search alpha, max atom move = 1 1.49168e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3581 | 3.3581 | 3.3581 | 0.0 | 80.05 Neigh | 0.26368 | 0.26368 | 0.26368 | 0.0 | 6.29 Comm | 0.14946 | 0.14946 | 0.14946 | 0.0 | 3.56 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.04 Other | | 0.4217 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48815 ave 48815 max 48815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48815 Ave neighs/atom = 420.819 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980221 -125.54145 -125.54145 244.87282 62.71463 -34.784071 706.6879 -125.54145 0 1980300 -125.55612 -125.55612 -4.287761 -10.266154 -10.146176 7.5490465 -125.55612 0 1980400 -125.55659 -125.55659 -1.3537831 -1.7448183 -0.42426647 -1.8922644 -125.55659 0 1980500 -125.55659 -125.55659 1.396701 0.54923875 0.19110065 3.4497635 -125.55659 0 1980600 -125.5566 -125.5566 0.025387523 -0.27857665 0.15663319 0.19810603 -125.5566 0 1980700 -125.5566 -125.5566 0.010380214 0.0071176513 0.016868763 0.007154228 -125.5566 0 1980800 -125.5566 -125.5566 0.0036545873 0.0057252476 -0.00056203875 0.0058005529 -125.5566 0 1980900 -125.5566 -125.5566 0.00088221098 0.0017179631 0.00035530262 0.00057336718 -125.5566 0 1981000 -125.5566 -125.5566 -9.3201331e-09 4.2174857e-07 3.731304e-06 -4.1810129e-06 -125.5566 0 1981100 -125.5566 -125.5566 -6.2237833e-09 -1.9319997e-08 -1.7703388e-10 8.2568134e-10 -125.5566 0 1981200 -125.5566 -125.5566 8.5082515e-10 9.8991884e-10 9.6196344e-10 6.0059316e-10 -125.5566 0 1981215 -125.5566 -125.5566 -1.9879748e-09 -2.3890114e-09 -1.1937526e-09 -2.3811606e-09 -125.5566 0 Loop time of 3.20556 on 1 procs for 994 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.5414507 -125.556595357 -125.556595357 Force two-norm initial, final = 1.7961 1.11762e-11 Force max component initial, final = 1.74303 5.89668e-12 Final line search alpha, max atom move = 1 5.89668e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5261 | 2.5261 | 2.5261 | 0.0 | 78.80 Neigh | 0.26293 | 0.26293 | 0.26293 | 0.0 | 8.20 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 3.67 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.04 Other | | 0.2975 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48745 ave 48745 max 48745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48745 Ave neighs/atom = 420.216 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981215 -125.43802 -125.43802 241.02005 28.038436 -19.427029 714.44874 -125.43802 0 1981300 -125.45289 -125.45289 -1.6351121 -2.6744121 -2.4572748 0.22635075 -125.45289 0 1981400 -125.45315 -125.45315 -3.6824768 1.2013897 -7.9169684 -4.3318516 -125.45315 0 1981500 -125.45319 -125.45319 0.40525285 -0.81961586 -0.016697453 2.0520719 -125.45319 0 1981600 -125.45319 -125.45319 -0.00020457033 -0.036260173 0.019047469 0.016598993 -125.45319 0 1981700 -125.45319 -125.45319 0.004256515 0.00421819 -0.0051739731 0.013725328 -125.45319 0 1981800 -125.45319 -125.45319 4.0973044e-05 3.8939267e-05 6.2168397e-05 2.1811468e-05 -125.45319 0 1981900 -125.45319 -125.45319 7.1963268e-05 2.6674261e-06 0.00011326123 9.9961153e-05 -125.45319 0 1982000 -125.45319 -125.45319 -1.9651653e-08 -2.5019187e-08 -1.2827655e-08 -2.1108118e-08 -125.45319 0 1982052 -125.45319 -125.45319 -4.1332163e-09 -4.0799109e-08 -1.3097775e-08 4.1497235e-08 -125.45319 0 Loop time of 2.82734 on 1 procs for 837 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.438021516 -125.453187939 -125.453187939 Force two-norm initial, final = 1.80873 1.5493e-10 Force max component initial, final = 1.76325 1.02407e-10 Final line search alpha, max atom move = 1 1.02407e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0999 | 2.0999 | 2.0999 | 0.0 | 74.27 Neigh | 0.34121 | 0.34121 | 0.34121 | 0.0 | 12.07 Comm | 0.056073 | 0.056073 | 0.056073 | 0.0 | 1.98 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.04 Other | | 0.3289 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48729 ave 48729 max 48729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48729 Ave neighs/atom = 420.078 Neighbor list builds = 154 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 : 1982052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982052 -125.34392 -125.34392 223.81046 2.5168597 -9.8340526 678.74857 -125.34392 0 1982100 -125.35685 -125.35685 5.1135282 1.0665792 7.3704633 6.9035421 -125.35685 0 1982200 -125.3574 -125.3574 0.45423309 -2.0297341 3.7272195 -0.33478611 -125.3574 0 1982300 -125.3574 -125.3574 -0.26002234 -0.37282539 -0.59374228 0.18650066 -125.3574 0 1982400 -125.35741 -125.35741 0.11570404 0.15815002 0.16885185 0.020110256 -125.35741 0 1982500 -125.35741 -125.35741 -0.049117171 -0.027036868 -0.099159082 -0.021155562 -125.35741 0 1982600 -125.35741 -125.35741 -0.005671656 0.029296592 -0.0023984068 -0.043913153 -125.35741 0 1982700 -125.35741 -125.35741 -0.0051621307 -0.0011336415 0.000769363 -0.015122113 -125.35741 0 1982800 -125.35741 -125.35741 -0.00084563215 0.00045181502 -0.0012188926 -0.0017698189 -125.35741 0 1982900 -125.35741 -125.35741 -0.0013011782 -0.011196069 -0.0034135568 0.010706091 -125.35741 0 1983000 -125.35741 -125.35741 -0.00027058003 -0.00018135514 9.4047573e-05 -0.00072443251 -125.35741 0 1983100 -125.35741 -125.35741 -0.00028840659 -6.0818958e-05 -0.00020175892 -0.00060264189 -125.35741 0 1983200 -125.35741 -125.35741 -1.4303325e-08 -6.1053313e-09 -1.2766533e-08 -2.403811e-08 -125.35741 0 1983300 -125.35741 -125.35741 1.1383091e-09 2.2243582e-09 8.8182841e-10 3.0874069e-10 -125.35741 0 1983363 -125.35741 -125.35741 -2.0378382e-09 -1.8840286e-09 -1.0927389e-09 -3.1367471e-09 -125.35741 0 Loop time of 4.17341 on 1 procs for 1311 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.343921727 -125.35740542 -125.35740542 Force two-norm initial, final = 1.71652 9.47774e-12 Force max component initial, final = 1.67621 7.746e-12 Final line search alpha, max atom move = 1 7.746e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2927 | 3.2927 | 3.2927 | 0.0 | 78.90 Neigh | 0.30302 | 0.30302 | 0.30302 | 0.0 | 7.26 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 2.65 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.04 Other | | 0.4654 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983363 -125.26067 -125.26067 202.75398 -9.8754587 -3.9851822 622.12259 -125.26067 0 1983400 -125.27121 -125.27121 15.054446 31.095188 -7.328235 21.396386 -125.27121 0 1983500 -125.27185 -125.27185 2.7404477 -2.2858944 -0.61148037 11.118718 -125.27185 0 1983600 -125.27188 -125.27188 1.4371634 4.5472292 -3.1160418 2.8803029 -125.27188 0 1983700 -125.27189 -125.27189 -0.11714731 0.025044139 -1.0777052 0.70121911 -125.27189 0 1983800 -125.27189 -125.27189 -0.094937214 -0.46841604 0.19782702 -0.014222615 -125.27189 0 1983900 -125.27189 -125.27189 0.010144738 -0.016520491 0.02056711 0.026387594 -125.27189 0 1984000 -125.27189 -125.27189 0.0013766591 0.0053181635 0.00011349906 -0.0013016852 -125.27189 0 1984100 -125.27189 -125.27189 5.3263165e-05 -0.00086660185 -0.00068726953 0.0017136609 -125.27189 0 1984146 -125.27189 -125.27189 -1.1615849e-08 2.8588024e-07 -5.0136659e-07 1.8063881e-07 -125.27189 0 Loop time of 2.84999 on 1 procs for 783 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.260666507 -125.271888907 -125.271888907 Force two-norm initial, final = 1.57294 2.52503e-09 Force max component initial, final = 1.53731 1.23956e-09 Final line search alpha, max atom move = 0.5 6.19779e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0259 | 2.0259 | 2.0259 | 0.0 | 71.08 Neigh | 0.45346 | 0.45346 | 0.45346 | 0.0 | 15.91 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 4.56 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.04 Other | | 0.2392 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48677 ave 48677 max 48677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48677 Ave neighs/atom = 419.629 Neighbor list builds = 210 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984146 -125.18885 -125.18885 178.55722 -17.296455 -0.70808447 553.67621 -125.18885 0 1984200 -125.19718 -125.19718 4.2676611 5.6900881 7.3862107 -0.27331543 -125.19718 0 1984300 -125.19764 -125.19764 -5.4158569 -7.0167803 -10.592549 1.3617583 -125.19764 0 1984400 -125.19767 -125.19767 -0.087791351 -0.29736772 -0.089856332 0.12385 -125.19767 0 1984500 -125.19767 -125.19767 -0.32090688 -0.44553354 -0.26959436 -0.24759273 -125.19767 0 1984600 -125.19767 -125.19767 -0.15879825 -0.1874943 0.15035351 -0.43925396 -125.19767 0 1984700 -125.19767 -125.19767 0.036886726 -0.0051625195 0.11194188 0.0038808156 -125.19767 0 1984800 -125.19767 -125.19767 0.134172 0.15891426 0.1223128 0.12128893 -125.19767 0 1984900 -125.19767 -125.19767 -0.0025441385 0.0069927495 -0.012633876 -0.0019912893 -125.19767 0 1985000 -125.19767 -125.19767 -6.4720051e-06 -2.2804903e-05 3.7214713e-06 -3.3258354e-07 -125.19767 0 1985100 -125.19767 -125.19767 -2.0081042e-06 -1.4483679e-06 -2.5659278e-06 -2.0100167e-06 -125.19767 0 1985200 -125.19767 -125.19767 -4.7732814e-08 -6.3399112e-08 1.7777355e-08 -9.7576685e-08 -125.19767 0 1985300 -125.19767 -125.19767 -9.101396e-09 -1.3391548e-08 -1.2944344e-09 -1.2618205e-08 -125.19767 0 1985320 -125.19767 -125.19767 -1.9542637e-09 -3.61098e-10 -6.3523854e-10 -4.8664547e-09 -125.19767 0 Loop time of 3.75247 on 1 procs for 1174 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.188851686 -125.197669782 -125.197669782 Force two-norm initial, final = 1.39987 1.79016e-11 Force max component initial, final = 1.36897 1.20322e-11 Final line search alpha, max atom move = 1 1.20322e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9391 | 2.9391 | 2.9391 | 0.0 | 78.32 Neigh | 0.24536 | 0.24536 | 0.24536 | 0.0 | 6.54 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 4.25 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.04 Other | | 0.4068 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985320 -125.12815 -125.12815 149.34496 -24.539643 0.18495109 472.38957 -125.12815 0 1985400 -125.13455 -125.13455 22.170575 32.128372 16.243468 18.139886 -125.13455 0 1985500 -125.13467 -125.13467 -2.7584265 -4.5989175 -2.148754 -1.527608 -125.13467 0 1985600 -125.13467 -125.13467 -0.20043373 -0.10406147 -0.046095189 -0.45114452 -125.13467 0 1985700 -125.13467 -125.13467 -0.080572044 -0.35165631 0.011344716 0.098595463 -125.13467 0 1985800 -125.13467 -125.13467 -0.0052826393 0.011518814 -0.0080251495 -0.019341582 -125.13467 0 1985900 -125.13467 -125.13467 -0.018996434 0.016775287 -0.027014821 -0.046749766 -125.13467 0 1986000 -125.13467 -125.13467 -0.013631085 0.0059855306 -0.012822248 -0.034056539 -125.13467 0 1986100 -125.13467 -125.13467 0.00038582612 0.0025158912 -0.0069011365 0.0055427236 -125.13467 0 1986200 -125.13467 -125.13467 1.9508806e-05 1.6622834e-05 2.3467119e-05 1.8436466e-05 -125.13467 0 1986300 -125.13467 -125.13467 4.6005796e-09 1.4490418e-09 5.7997171e-09 6.5529799e-09 -125.13467 0 1986386 -125.13467 -125.13467 9.7306267e-10 2.1731755e-09 1.1107739e-09 -3.6476141e-10 -125.13467 0 Loop time of 3.45931 on 1 procs for 1066 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 = -125.12814531 -125.134672377 -125.134672377 Force two-norm initial, final = 1.19561 7.8746e-12 Force max component initial, final = 1.16861 5.37885e-12 Final line search alpha, max atom move = 1 5.37885e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6769 | 2.6769 | 2.6769 | 0.0 | 77.38 Neigh | 0.25681 | 0.25681 | 0.25681 | 0.0 | 7.42 Comm | 0.17883 | 0.17883 | 0.17883 | 0.0 | 5.17 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.04 Other | | 0.3453 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986386 -125.07784 -125.07784 122.63329 -27.068263 0.73303826 394.2351 -125.07784 0 1986400 -125.08162 -125.08162 -133.37718 -100.9723 -169.6824 -129.47685 -125.08162 0 1986500 -125.0824 -125.0824 -0.97493888 15.107761 1.3952281 -19.427806 -125.0824 0 1986600 -125.08244 -125.08244 -0.080081634 -0.48428537 0.14249764 0.10154283 -125.08244 0 1986700 -125.08244 -125.08244 0.13130166 0.19769324 0.020541862 0.17566989 -125.08244 0 1986800 -125.08244 -125.08244 -0.066488055 -0.084113736 -0.26997394 0.15462351 -125.08244 0 1986900 -125.08244 -125.08244 -2.2353866e-05 3.0949587e-06 -0.00031845164 0.00024829508 -125.08244 0 1987000 -125.08244 -125.08244 8.3024639e-07 -0.00011841013 -2.301051e-05 0.00014391138 -125.08244 0 1987100 -125.08244 -125.08244 6.1640841e-08 2.26986e-07 1.4311355e-07 -1.8517702e-07 -125.08244 0 1987183 -125.08244 -125.08244 -8.394452e-10 4.9452312e-10 -7.4600492e-10 -2.2668538e-09 -125.08244 0 Loop time of 2.68891 on 1 procs for 797 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.077841694 -125.082444075 -125.082444075 Force two-norm initial, final = 0.998788 3.68604e-11 Force max component initial, final = 0.975723 7.32742e-12 Final line search alpha, max atom move = 1 7.32742e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9949 | 1.9949 | 1.9949 | 0.0 | 74.19 Neigh | 0.24425 | 0.24425 | 0.24425 | 0.0 | 9.08 Comm | 0.17265 | 0.17265 | 0.17265 | 0.0 | 6.42 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.04 Other | | 0.2758 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1987183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987183 -125.03742 -125.03742 97.549307 -26.615885 1.5141632 317.74964 -125.03742 0 1987200 -125.04 -125.04 -7.5497872 -8.7748911 -7.5556754 -6.3187949 -125.04 0 1987300 -125.04042 -125.04042 4.7417638 4.5183054 10.046872 -0.33988606 -125.04042 0 1987400 -125.04045 -125.04045 0.16757162 0.31187336 -0.10486983 0.29571134 -125.04045 0 1987500 -125.04045 -125.04045 0.1167098 -0.44141859 0.2714155 0.5201325 -125.04045 0 1987600 -125.04045 -125.04045 0.0051219306 -0.0014138074 -0.0042709579 0.021050557 -125.04045 0 1987700 -125.04045 -125.04045 -0.0043917559 -0.010486377 0.0043563362 -0.0070452266 -125.04045 0 1987800 -125.04045 -125.04045 0.0010517177 0.0010913294 -0.0013544743 0.0034182979 -125.04045 0 1987900 -125.04045 -125.04045 -0.00097933027 -0.0004184023 -0.0015056623 -0.0010139262 -125.04045 0 1988000 -125.04045 -125.04045 -1.3561618e-09 -2.8256624e-10 -3.1348068e-10 -3.4724385e-09 -125.04045 0 1988056 -125.04045 -125.04045 1.5242994e-09 -3.5602218e-08 3.5094979e-08 5.080137e-09 -125.04045 0 Loop time of 2.75882 on 1 procs for 873 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.037419995 -125.04044945 -125.04044945 Force two-norm initial, final = 0.805957 1.25861e-10 Force max component initial, final = 0.786735 8.81812e-11 Final line search alpha, max atom move = 1 8.81812e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2238 | 2.2238 | 2.2238 | 0.0 | 80.61 Neigh | 0.17447 | 0.17447 | 0.17447 | 0.0 | 6.32 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 3.94 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.04 Other | | 0.2504 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 93 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 : 1988056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988056 -125.00632 -125.00632 76.710747 -18.999639 3.4070511 245.72483 -125.00632 0 1988100 -125.00804 -125.00804 7.4358836 16.798144 -1.7710847 7.2805918 -125.00804 0 1988200 -125.00815 -125.00815 1.1670846 1.498422 0.82075928 1.1820726 -125.00815 0 1988300 -125.00815 -125.00815 -0.28787443 -0.10155639 -0.58843217 -0.17363472 -125.00815 0 1988400 -125.00815 -125.00815 -0.010510769 -0.015573643 -0.0019243347 -0.014034331 -125.00815 0 1988500 -125.00815 -125.00815 -0.00059727902 -0.0012663246 -8.501513e-05 -0.00044049728 -125.00815 0 1988600 -125.00815 -125.00815 -4.1834224e-06 1.2534431e-05 -2.0050094e-05 -5.0346047e-06 -125.00815 0 1988700 -125.00815 -125.00815 -6.8481319e-06 -4.6854737e-06 -8.2857908e-06 -7.5731312e-06 -125.00815 0 1988800 -125.00815 -125.00815 8.6609228e-09 -1.932881e-08 -2.3306544e-09 4.7642233e-08 -125.00815 0 1988814 -125.00815 -125.00815 8.6689116e-09 4.2509254e-08 -2.9327607e-08 1.2825088e-08 -125.00815 0 Loop time of 2.4359 on 1 procs for 758 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.006319612 -125.008150479 -125.008150479 Force two-norm initial, final = 0.622949 1.7933e-10 Force max component initial, final = 0.608602 1.05315e-10 Final line search alpha, max atom move = 1 1.05315e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.028 | 2.028 | 2.028 | 0.0 | 83.25 Neigh | 0.15082 | 0.15082 | 0.15082 | 0.0 | 6.19 Comm | 0.062658 | 0.062658 | 0.062658 | 0.0 | 2.57 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.1933 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988814 -124.9841 -124.9841 52.615027 -15.649037 0.37542339 173.11869 -124.9841 0 1988900 -124.98502 -124.98502 -1.6547993 1.4675444 -3.8371176 -2.5948248 -124.98502 0 1989000 -124.98503 -124.98503 -0.067679283 0.41327667 -0.37797038 -0.23834414 -124.98503 0 1989100 -124.98503 -124.98503 -0.002794745 0.0030295616 0.015036076 -0.026449873 -124.98503 0 1989200 -124.98503 -124.98503 -0.0011865893 -0.0012135826 -0.0013981009 -0.0009480845 -124.98503 0 1989300 -124.98503 -124.98503 -3.6217635e-07 2.8279866e-07 -2.2401464e-06 8.7081867e-07 -124.98503 0 1989400 -124.98503 -124.98503 -6.7895155e-09 -2.1882386e-08 -5.1506642e-11 1.5653459e-09 -124.98503 0 1989500 -124.98503 -124.98503 -7.0344601e-09 -1.1683629e-09 -7.2886731e-09 -1.2646344e-08 -124.98503 0 1989527 -124.98503 -124.98503 3.5257532e-10 6.5740921e-10 -4.9136101e-11 4.4945286e-10 -124.98503 0 Loop time of 2.24369 on 1 procs for 713 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.984095648 -124.985031458 -124.985031458 Force two-norm initial, final = 0.43947 2.90702e-12 Force max component initial, final = 0.428885 1.62899e-12 Final line search alpha, max atom move = 1 1.62899e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6996 | 1.6996 | 1.6996 | 0.0 | 75.75 Neigh | 0.2057 | 0.2057 | 0.2057 | 0.0 | 9.17 Comm | 0.074798 | 0.074798 | 0.074798 | 0.0 | 3.33 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.04 Other | | 0.2626 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1989527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989527 -124.97048 -124.97048 30.782864 -11.081569 -1.2300954 104.66026 -124.97048 0 1989600 -124.97082 -124.97082 -5.0759991 -14.190113 -5.3487267 4.310842 -124.97082 0 1989700 -124.97083 -124.97083 -0.065369362 -0.26999393 -0.31450784 0.38839369 -124.97083 0 1989800 -124.97083 -124.97083 -0.22079597 -0.61945925 0.19475296 -0.23768162 -124.97083 0 1989900 -124.97083 -124.97083 0.13369476 0.098420091 0.22673944 0.075924737 -124.97083 0 1990000 -124.97083 -124.97083 0.021655413 0.018327329 -0.0027209137 0.049359824 -124.97083 0 1990100 -124.97083 -124.97083 -2.4342656e-05 -6.2124474e-05 -0.00035255551 0.00034165201 -124.97083 0 1990200 -124.97083 -124.97083 -1.1161194e-05 -9.5338726e-06 -8.0905483e-06 -1.5859162e-05 -124.97083 0 1990300 -124.97083 -124.97083 2.616111e-07 2.6677612e-07 2.8535282e-07 2.3270436e-07 -124.97083 0 1990400 -124.97083 -124.97083 -6.4210878e-09 -1.3926442e-08 -2.1485081e-09 -3.1883138e-09 -124.97083 0 1990445 -124.97083 -124.97083 -7.3149565e-10 -7.0105618e-10 -1.9913529e-09 4.9792208e-10 -124.97083 0 Loop time of 2.85969 on 1 procs for 918 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 = -124.970478008 -124.970830161 -124.970830161 Force two-norm initial, final = 0.266198 5.70336e-12 Force max component initial, final = 0.259334 4.93481e-12 Final line search alpha, max atom move = 1 4.93481e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3321 | 2.3321 | 2.3321 | 0.0 | 81.55 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 3.79 Comm | 0.07819 | 0.07819 | 0.07819 | 0.0 | 2.73 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.3396 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1990445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990445 -124.96523 -124.96523 13.558273 -0.90568035 -0.6419862 42.222484 -124.96523 0 1990500 -124.96528 -124.96528 0.12805597 3.1285738 -1.7593445 -0.98506145 -124.96528 0 1990600 -124.96528 -124.96528 -0.021234789 -0.022742266 -0.020700707 -0.020261395 -124.96528 0 1990700 -124.96528 -124.96528 0.00052992352 -8.0986803e-06 -0.00075340614 0.0023512754 -124.96528 0 1990800 -124.96528 -124.96528 0.0010706247 0.0016339912 0.0015384435 3.9439436e-05 -124.96528 0 1990900 -124.96528 -124.96528 -3.1104875e-06 -3.5908518e-05 1.7660047e-05 8.9170089e-06 -124.96528 0 1991000 -124.96528 -124.96528 1.1867548e-08 1.1878893e-08 1.8772933e-08 4.9508191e-09 -124.96528 0 1991100 -124.96528 -124.96528 2.4742746e-09 1.928553e-09 1.1190782e-09 4.3751926e-09 -124.96528 0 1991106 -124.96528 -124.96528 -5.8708897e-10 -1.643216e-09 -5.0658746e-10 3.8853656e-10 -124.96528 0 Loop time of 2.02141 on 1 procs for 661 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.96522507 -124.965281132 -124.965281132 Force two-norm initial, final = 0.106724 6.29153e-12 Force max component initial, final = 0.104633 4.07231e-12 Final line search alpha, max atom move = 1 4.07231e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6178 | 1.6178 | 1.6178 | 0.0 | 80.03 Neigh | 0.078637 | 0.078637 | 0.078637 | 0.0 | 3.89 Comm | 0.062569 | 0.062569 | 0.062569 | 0.0 | 3.10 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.2614 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 1991106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991106 -124.96824 -124.96824 -6.698047 1.8329643 -0.095855639 -21.83125 -124.96824 0 1991200 -124.96826 -124.96826 0.37077987 1.1004758 -0.36354131 0.37540516 -124.96826 0 1991300 -124.96826 -124.96826 -0.20583807 -0.34298755 -0.093918168 -0.18060848 -124.96826 0 1991400 -124.96826 -124.96826 0.032496132 0.037696682 -0.11021246 0.17000417 -124.96826 0 1991500 -124.96826 -124.96826 -0.0005235707 0.0024925276 0.0011566541 -0.0052198938 -124.96826 0 1991600 -124.96826 -124.96826 4.7108943e-05 0.00014637782 -0.00037397376 0.00036892277 -124.96826 0 1991700 -124.96826 -124.96826 -3.9145722e-09 -1.4699274e-07 9.5902562e-08 3.9346462e-08 -124.96826 0 1991711 -124.96826 -124.96826 6.7545601e-09 -1.3034057e-07 -2.925966e-07 4.4320085e-07 -124.96826 0 Loop time of 1.82824 on 1 procs for 605 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.968243526 -124.968258964 -124.968258964 Force two-norm initial, final = 0.0553709 1.36729e-09 Force max component initial, final = 0.0541035 1.09837e-09 Final line search alpha, max atom move = 1 1.09837e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 84.39 Neigh | 0.015385 | 0.015385 | 0.015385 | 0.0 | 0.84 Comm | 0.090217 | 0.090217 | 0.090217 | 0.0 | 4.93 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.04 Other | | 0.1788 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1991711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991711 -124.97953 -124.97953 -25.240629 6.8030855 -0.54054309 -81.984429 -124.97953 0 1991800 -124.97975 -124.97975 -0.058981492 -0.26847045 -0.053561954 0.14508792 -124.97975 0 1991900 -124.97975 -124.97975 -0.047281095 0.011510995 -0.061239793 -0.092114486 -124.97975 0 1992000 -124.97975 -124.97975 -0.0077205537 -0.035879603 -0.021334107 0.034052049 -124.97975 0 1992100 -124.97975 -124.97975 -0.00060151879 -0.00022115959 -0.00086662112 -0.00071677566 -124.97975 0 1992200 -124.97975 -124.97975 -0.00013138409 -8.7486001e-05 1.4767907e-05 -0.00032143419 -124.97975 0 1992234 -124.97975 -124.97975 1.140315e-05 2.0640543e-05 1.3125636e-06 1.2256345e-05 -124.97975 0 Loop time of 1.71705 on 1 procs for 523 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 = -124.979525081 -124.979753442 -124.979753442 Force two-norm initial, final = 0.208091 8.03464e-08 Force max component initial, final = 0.203174 5.11463e-08 Final line search alpha, max atom move = 1 5.11463e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3535 | 1.3535 | 1.3535 | 0.0 | 78.82 Neigh | 0.073186 | 0.073186 | 0.073186 | 0.0 | 4.26 Comm | 0.086619 | 0.086619 | 0.086619 | 0.0 | 5.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.016314 | 0.016314 | 0.016314 | 0.0 | 0.95 Other | | 0.1873 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 1992234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992234 -124.99936 -124.99936 -44.865794 11.737672 -1.5010469 -144.83401 -124.99936 0 1992300 -125.00004 -125.00004 0.70857207 0.6727119 2.0162591 -0.56325477 -125.00004 0 1992400 -125.00007 -125.00007 -0.55353003 -0.45480038 -0.6988428 -0.50694693 -125.00007 0 1992500 -125.00007 -125.00007 0.075459772 -0.02982586 0.084842197 0.17136298 -125.00007 0 1992600 -125.00007 -125.00007 0.048494806 0.046420701 0.029118236 0.069945481 -125.00007 0 1992700 -125.00007 -125.00007 0.022680019 0.0086569867 0.0157619 0.043621171 -125.00007 0 1992800 -125.00007 -125.00007 0.0023669946 0.00080653697 0.0036023964 0.0026920504 -125.00007 0 1992900 -125.00007 -125.00007 -0.0061826377 -0.0040212939 -0.006426981 -0.0080996381 -125.00007 0 1993000 -125.00007 -125.00007 -2.3769426e-06 -1.4916517e-05 -3.8053513e-05 4.5839203e-05 -125.00007 0 1993100 -125.00007 -125.00007 4.484165e-08 -2.172891e-07 -9.6568279e-09 3.6147088e-07 -125.00007 0 1993200 -125.00007 -125.00007 -3.9912209e-10 -3.1467855e-10 -2.0236525e-09 1.1409648e-09 -125.00007 0 1993216 -125.00007 -125.00007 -3.6974999e-09 -4.7989016e-09 -2.1800698e-09 -4.1135284e-09 -125.00007 0 Loop time of 3.08961 on 1 procs for 982 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.999362544 -125.000066567 -125.000066567 Force two-norm initial, final = 0.367239 1.91964e-11 Force max component initial, final = 0.358894 1.18894e-11 Final line search alpha, max atom move = 1 1.18894e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4061 | 2.4061 | 2.4061 | 0.0 | 77.88 Neigh | 0.1862 | 0.1862 | 0.1862 | 0.0 | 6.03 Comm | 0.16036 | 0.16036 | 0.16036 | 0.0 | 5.19 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.017335 | 0.017335 | 0.017335 | 0.0 | 0.56 Other | | 0.3193 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 82 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 : 1993216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993216 -125.02803 -125.02803 -62.350497 17.260307 -1.9514999 -202.3603 -125.02803 0 1993300 -125.02943 -125.02943 4.5201585 3.1650608 10.329686 0.06572849 -125.02943 0 1993400 -125.02945 -125.02945 -0.76884077 -0.99030457 -0.66083862 -0.65537913 -125.02945 0 1993500 -125.02945 -125.02945 -0.27828682 -0.74831437 0.081441509 -0.16798761 -125.02945 0 1993600 -125.02945 -125.02945 0.11282461 0.15627139 0.054415858 0.12778659 -125.02945 0 1993700 -125.02945 -125.02945 0.0040663933 -0.024972114 0.064821882 -0.027650587 -125.02945 0 1993800 -125.02945 -125.02945 -0.00025078123 0.032912842 0.00446081 -0.038125996 -125.02945 0 1993900 -125.02945 -125.02945 -0.036321086 -0.043880666 -0.023152788 -0.041929804 -125.02945 0 1994000 -125.02945 -125.02945 -0.0030931106 -0.0052192419 0.00027500566 -0.0043350956 -125.02945 0 1994100 -125.02945 -125.02945 -0.00098769003 -0.00052660242 -0.0011686689 -0.0012677988 -125.02945 0 1994200 -125.02945 -125.02945 -1.6219798e-05 -1.7783052e-05 -2.0090075e-05 -1.0786268e-05 -125.02945 0 1994300 -125.02945 -125.02945 8.4216116e-07 2.2018538e-07 2.5032792e-07 2.0559702e-06 -125.02945 0 1994394 -125.02945 -125.02945 -1.7664283e-08 -3.062677e-08 -5.9305518e-09 -1.6435526e-08 -125.02945 0 Loop time of 3.6133 on 1 procs for 1178 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.028026777 -125.029451741 -125.029451741 Force two-norm initial, final = 0.513485 9.0649e-11 Force max component initial, final = 0.501359 7.586e-11 Final line search alpha, max atom move = 1 7.586e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9907 | 2.9907 | 2.9907 | 0.0 | 82.77 Neigh | 0.1149 | 0.1149 | 0.1149 | 0.0 | 3.18 Comm | 0.12151 | 0.12151 | 0.12151 | 0.0 | 3.36 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.04 Other | | 0.3845 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 1994394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994394 -125.06595 -125.06595 -81.159764 20.094925 -0.97590399 -262.59831 -125.06595 0 1994400 -125.06756 -125.06756 8.2456223 18.974285 7.2008436 -1.4382614 -125.06756 0 1994500 -125.06834 -125.06834 0.37995022 6.4366958 -4.2957041 -1.0011411 -125.06834 0 1994600 -125.06837 -125.06837 -0.042595358 -0.10628711 0.025258198 -0.046757163 -125.06837 0 1994700 -125.06837 -125.06837 -0.059917249 -0.030171625 -0.11378592 -0.035794199 -125.06837 0 1994800 -125.06837 -125.06837 0.013257406 0.048272678 0.0065847945 -0.015085255 -125.06837 0 1994900 -125.06837 -125.06837 0.0029887149 0.012679096 0.00095734624 -0.0046702974 -125.06837 0 1995000 -125.06837 -125.06837 -0.00011665412 -3.4080941e-05 -0.00014263428 -0.00017324713 -125.06837 0 1995079 -125.06837 -125.06837 -3.0767765e-06 4.5824462e-06 -4.135443e-06 -9.6773328e-06 -125.06837 0 Loop time of 2.23505 on 1 procs for 685 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 = -125.065945641 -125.068370885 -125.068370885 Force two-norm initial, final = 0.665684 3.21839e-08 Force max component initial, final = 0.650447 2.39703e-08 Final line search alpha, max atom move = 1 2.39703e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6458 | 1.6458 | 1.6458 | 0.0 | 73.64 Neigh | 0.18655 | 0.18655 | 0.18655 | 0.0 | 8.35 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 4.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.04 Other | | 0.2942 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 100 Dangerous builds = 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 : 1995079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995079 -125.11363 -125.11363 -100.93383 20.356429 -1.7534826 -321.40442 -125.11363 0 1995100 -125.11676 -125.11676 20.987156 70.359916 3.1158805 -10.514329 -125.11676 0 1995200 -125.11733 -125.11733 -12.654804 -4.9475452 -19.657494 -13.359372 -125.11733 0 1995300 -125.11734 -125.11734 -0.26605888 -0.5512596 0.24895679 -0.49587383 -125.11734 0 1995400 -125.11734 -125.11734 -0.18954343 -0.55395148 0.003895699 -0.018574498 -125.11734 0 1995500 -125.11734 -125.11734 0.07217713 0.043743562 0.071545057 0.10124277 -125.11734 0 1995600 -125.11734 -125.11734 0.0034047728 0.052375633 0.03554311 -0.077704425 -125.11734 0 1995700 -125.11734 -125.11734 0.0067767338 -0.0026124821 -0.022459005 0.045401689 -125.11734 0 1995800 -125.11734 -125.11734 0.0045947836 0.0091731746 -0.020540305 0.025151481 -125.11734 0 1995900 -125.11734 -125.11734 -0.00035459152 0.00024716219 -0.00020909961 -0.0011018371 -125.11734 0 1995996 -125.11734 -125.11734 -3.6646045e-05 -5.4700337e-05 -1.7823144e-05 -3.7414653e-05 -125.11734 0 Loop time of 3.0107 on 1 procs for 917 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 = -125.11363109 -125.11733747 -125.11733747 Force two-norm initial, final = 0.813986 1.73074e-07 Force max component initial, final = 0.795865 1.35394e-07 Final line search alpha, max atom move = 1 1.35394e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4268 | 2.4268 | 2.4268 | 0.0 | 80.61 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 6.62 Comm | 0.074552 | 0.074552 | 0.074552 | 0.0 | 2.48 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.04 Other | | 0.3085 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995996 -125.17165 -125.17165 -118.78418 21.3175 0.12783727 -377.79788 -125.17165 0 1996000 -125.17392 -125.17392 76.482391 227.17173 331.81344 -329.53799 -125.17392 0 1996100 -125.17683 -125.17683 -3.6974207 -2.6074098 -5.7969608 -2.6878914 -125.17683 0 1996200 -125.1769 -125.1769 -0.26477146 -0.18246331 -0.39212406 -0.219727 -125.1769 0 1996300 -125.1769 -125.1769 -0.43333427 -0.14091612 -0.82977697 -0.32930972 -125.1769 0 1996400 -125.1769 -125.1769 0.087728837 0.41746813 0.11682612 -0.27110775 -125.1769 0 1996500 -125.1769 -125.1769 0.028161986 0.05400562 -0.024815748 0.055296086 -125.1769 0 1996600 -125.1769 -125.1769 0.0043629052 -0.00589504 -0.0021700708 0.021153826 -125.1769 0 1996700 -125.1769 -125.1769 0.0063858666 0.057381116 0.002150263 -0.04037378 -125.1769 0 1996800 -125.1769 -125.1769 0.0016644605 0.00040563762 0.0024927405 0.0020950034 -125.1769 0 1996900 -125.1769 -125.1769 3.4177023e-06 3.4865801e-05 -0.00011213239 8.7519694e-05 -125.1769 0 1997000 -125.1769 -125.1769 2.0698299e-07 3.2744824e-07 2.235473e-07 6.9953425e-08 -125.1769 0 1997100 -125.1769 -125.1769 1.509257e-08 1.9638371e-08 2.9208472e-08 -3.5691338e-09 -125.1769 0 1997200 -125.1769 -125.1769 -3.7822485e-09 -7.924013e-09 -3.9373125e-09 5.1457998e-10 -125.1769 0 1997251 -125.1769 -125.1769 1.4032104e-09 4.9233193e-09 4.9093387e-09 -5.6230267e-09 -125.1769 0 Loop time of 4.044 on 1 procs for 1255 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.171649366 -125.176902075 -125.176902075 Force two-norm initial, final = 0.956458 2.25031e-11 Force max component initial, final = 0.935155 1.39186e-11 Final line search alpha, max atom move = 1 1.39186e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0912 | 3.0912 | 3.0912 | 0.0 | 76.44 Neigh | 0.34752 | 0.34752 | 0.34752 | 0.0 | 8.59 Comm | 0.15824 | 0.15824 | 0.15824 | 0.0 | 3.91 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.04 Other | | 0.4452 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997251 -125.24051 -125.24051 -138.18722 17.782668 0.31940453 -432.66374 -125.24051 0 1997300 -125.24719 -125.24719 16.73605 65.159141 8.5537953 -23.504787 -125.24719 0 1997400 -125.24755 -125.24755 -0.031632858 2.411145 2.5930055 -5.099049 -125.24755 0 1997500 -125.24756 -125.24756 -0.79976033 -0.88955735 -0.62054899 -0.88917466 -125.24756 0 1997600 -125.24756 -125.24756 0.099674826 0.14564153 0.66092605 -0.5075431 -125.24756 0 1997700 -125.24756 -125.24756 0.17255077 -0.093834887 0.28849589 0.32299132 -125.24756 0 1997800 -125.24756 -125.24756 -0.20536177 -0.37786851 -0.067926531 -0.17029028 -125.24756 0 1997900 -125.24756 -125.24756 0.077221767 0.021224558 0.13336942 0.07707132 -125.24756 0 1998000 -125.24756 -125.24756 -0.0055335241 -0.005656044 -0.0040943654 -0.0068501631 -125.24756 0 1998100 -125.24756 -125.24756 -4.6892293e-08 -2.3676563e-06 -1.1601701e-06 3.3871496e-06 -125.24756 0 1998200 -125.24756 -125.24756 7.5143349e-09 1.150672e-07 3.9434139e-09 -9.6467611e-08 -125.24756 0 1998300 -125.24756 -125.24756 -5.7220343e-09 1.3711142e-09 -8.5676768e-09 -9.9695402e-09 -125.24756 0 1998348 -125.24756 -125.24756 -3.7147868e-10 -7.0910547e-10 2.9176893e-10 -6.9709949e-10 -125.24756 0 Loop time of 3.49794 on 1 procs for 1097 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.240512725 -125.247557786 -125.247557786 Force two-norm initial, final = 1.09459 3.01419e-12 Force max component initial, final = 1.07049 1.75345e-12 Final line search alpha, max atom move = 1 1.75345e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9011 | 2.9011 | 2.9011 | 0.0 | 82.94 Neigh | 0.24841 | 0.24841 | 0.24841 | 0.0 | 7.10 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 3.07 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.04 Other | | 0.2395 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998348 -125.32043 -125.32043 -158.93218 9.3219671 1.6913157 -487.80982 -125.32043 0 1998400 -125.329 -125.329 -16.211381 -42.370492 3.3750721 -9.6387225 -125.329 0 1998500 -125.32948 -125.32948 -0.31566424 -0.026440828 -2.2025947 1.2820428 -125.32948 0 1998600 -125.32948 -125.32948 0.37023834 1.4827995 1.6854204 -2.0575049 -125.32948 0 1998700 -125.32948 -125.32948 0.022143491 -0.1563158 0.016917522 0.20582875 -125.32948 0 1998800 -125.32948 -125.32948 0.010099912 0.013732476 0.021123546 -0.0045562858 -125.32948 0 1998900 -125.32948 -125.32948 -0.00014101394 -0.0002011014 -9.4340852e-05 -0.00012759955 -125.32948 0 1999000 -125.32948 -125.32948 3.0860414e-06 -2.797703e-06 -7.1458343e-07 1.2770411e-05 -125.32948 0 1999100 -125.32948 -125.32948 1.7435422e-06 1.7552515e-06 1.6988731e-06 1.7765019e-06 -125.32948 0 1999117 -125.32948 -125.32948 6.2967282e-08 5.3705624e-07 -7.5264368e-08 -2.7289002e-07 -125.32948 0 Loop time of 2.54957 on 1 procs for 769 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.320428273 -125.329479894 -125.329479894 Force two-norm initial, final = 1.2329 1.52074e-09 Force max component initial, final = 1.20632 1.32724e-09 Final line search alpha, max atom move = 1 1.32724e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9511 | 1.9511 | 1.9511 | 0.0 | 76.53 Neigh | 0.26588 | 0.26588 | 0.26588 | 0.0 | 10.43 Comm | 0.082467 | 0.082467 | 0.082467 | 0.0 | 3.23 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.04 Other | | 0.2489 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999117 -125.41113 -125.41113 -174.65317 -1.869449 4.7352768 -526.82533 -125.41113 0 1999200 -125.42184 -125.42184 4.8964107 2.320505 7.1711888 5.1975384 -125.42184 0 1999300 -125.42207 -125.42207 0.061750789 -0.0018760746 -0.3420607 0.52918914 -125.42207 0 1999400 -125.42207 -125.42207 0.08683821 -0.48851131 0.56685852 0.18216741 -125.42207 0 1999500 -125.42207 -125.42207 0.026600873 0.021264985 0.013154809 0.045382823 -125.42207 0 1999600 -125.42207 -125.42207 -0.14613657 -0.13776842 0.0066592357 -0.30730052 -125.42207 0 1999700 -125.42207 -125.42207 -0.017030019 0.0026172114 -0.030456769 -0.023250499 -125.42207 0 1999800 -125.42207 -125.42207 -0.0032576625 -0.03081999 0.010797644 0.010249359 -125.42207 0 1999900 -125.42207 -125.42207 0.00037538758 0.00012403626 0.00061266432 0.00038946217 -125.42207 0 2000000 -125.42207 -125.42207 2.0027262e-07 -3.7402569e-08 3.4651037e-07 2.9171007e-07 -125.42207 0 2000100 -125.42207 -125.42207 -1.4614914e-09 6.7517681e-09 -1.3779918e-08 2.6436754e-09 -125.42207 0 2000200 -125.42207 -125.42207 1.7291189e-09 -1.7242905e-10 6.4315467e-09 -1.0717609e-09 -125.42207 0 2000223 -125.42207 -125.42207 -5.7107621e-10 -2.7278375e-09 -1.1188316e-09 2.1334405e-09 -125.42207 0 Loop time of 3.55559 on 1 procs for 1106 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 = -125.411130598 -125.422073112 -125.422073112 Force two-norm initial, final = 1.33182 9.59096e-12 Force max component initial, final = 1.30206 6.73714e-12 Final line search alpha, max atom move = 1 6.73714e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7518 | 2.7518 | 2.7518 | 0.0 | 77.40 Neigh | 0.30047 | 0.30047 | 0.30047 | 0.0 | 8.45 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 3.63 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.04 Other | | 0.3726 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48615 ave 48615 max 48615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48615 Ave neighs/atom = 419.095 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000223 -125.51081 -125.51081 -187.15145 -17.633029 11.12934 -554.95067 -125.51081 0 2000300 -125.52285 -125.52285 -22.049315 -41.743795 -22.493892 -1.9102583 -125.52285 0 2000400 -125.52323 -125.52323 -0.90094295 -4.4740727 0.27569933 1.4955446 -125.52323 0 2000500 -125.52325 -125.52325 -1.2347844 -3.0439037 -0.020168833 -0.64028059 -125.52325 0 2000600 -125.52326 -125.52326 0.19163322 0.17423297 0.11132621 0.28934048 -125.52326 0 2000700 -125.52326 -125.52326 0.027943782 0.045909592 0.033121839 0.0047999153 -125.52326 0 2000800 -125.52326 -125.52326 0.045500783 0.075727344 0.050326012 0.010448992 -125.52326 0 2000900 -125.52326 -125.52326 0.0090134331 -0.0056393556 0.016609038 0.016070617 -125.52326 0 2001000 -125.52326 -125.52326 -0.00012997134 -0.00097769345 0.0015841185 -0.00099633909 -125.52326 0 2001100 -125.52326 -125.52326 -2.262815e-07 -8.2996407e-07 2.7719113e-07 -1.2607157e-07 -125.52326 0 2001192 -125.52326 -125.52326 -2.9309989e-08 -3.175661e-08 -3.0327159e-08 -2.5846199e-08 -125.52326 0 Loop time of 3.20802 on 1 procs for 969 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.510811814 -125.523255285 -125.523255285 Force two-norm initial, final = 1.40398 1.29764e-10 Force max component initial, final = 1.37074 7.83808e-11 Final line search alpha, max atom move = 1 7.83808e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3694 | 2.3694 | 2.3694 | 0.0 | 73.86 Neigh | 0.36268 | 0.36268 | 0.36268 | 0.0 | 11.31 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 4.71 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.04 Other | | 0.3233 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48652 ave 48652 max 48652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48652 Ave neighs/atom = 419.414 Neighbor list builds = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001192 -125.61573 -125.61573 -193.56627 -38.23267 20.331707 -562.79786 -125.61573 0 2001200 -125.62439 -125.62439 22.006962 23.882007 24.090442 18.048436 -125.62439 0 2001300 -125.62865 -125.62865 -32.839472 -27.604465 -11.080866 -59.833085 -125.62865 0 2001400 -125.62869 -125.62869 -0.59212364 -2.1693059 -1.202282 1.5952169 -125.62869 0 2001500 -125.6287 -125.6287 -0.24462169 -0.022500069 -0.34311754 -0.36824747 -125.6287 0 2001600 -125.6287 -125.6287 -0.021822958 0.015794121 0.057761091 -0.13902409 -125.6287 0 2001700 -125.6287 -125.6287 0.00014089422 -0.00071122116 -0.0002663418 0.0014002456 -125.6287 0 2001800 -125.6287 -125.6287 3.4944028e-07 -6.9049359e-06 7.4602094e-06 4.9304738e-07 -125.6287 0 2001880 -125.6287 -125.6287 1.8681373e-07 -4.0430171e-06 5.5752912e-06 -9.7183298e-07 -125.6287 0 Loop time of 2.36182 on 1 procs for 688 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.615731926 -125.628697356 -125.628697356 Force two-norm initial, final = 1.42676 1.723e-08 Force max component initial, final = 1.38924 1.37542e-08 Final line search alpha, max atom move = 1 1.37542e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8742 | 1.8742 | 1.8742 | 0.0 | 79.35 Neigh | 0.19772 | 0.19772 | 0.19772 | 0.0 | 8.37 Comm | 0.088909 | 0.088909 | 0.088909 | 0.0 | 3.76 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.04 Other | | 0.2 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001880 -125.71885 -125.71885 -184.76682 -64.432282 37.457434 -527.32561 -125.71885 0 2001900 -125.72898 -125.72898 -1.6585424 2.2414278 2.7417636 -9.9588187 -125.72898 0 2002000 -125.73043 -125.73043 12.69059 39.602321 -19.66227 18.13172 -125.73043 0 2002100 -125.73054 -125.73054 -0.16070053 -0.49654137 -0.039244092 0.053683878 -125.73054 0 2002200 -125.73054 -125.73054 0.1004898 0.3579448 -0.12534489 0.068869495 -125.73054 0 2002300 -125.73054 -125.73054 -0.00066812513 -0.00071840922 -0.0010864345 -0.00019953169 -125.73054 0 2002400 -125.73054 -125.73054 -8.7840745e-06 -1.1668313e-05 -2.7377395e-06 -1.1946171e-05 -125.73054 0 2002500 -125.73054 -125.73054 -2.860343e-07 -3.7394108e-07 -3.5588154e-07 -1.2828029e-07 -125.73054 0 2002600 -125.73054 -125.73054 7.3758636e-10 -2.7756104e-09 4.9954165e-09 -7.0469203e-12 -125.73054 0 2002603 -125.73054 -125.73054 -7.9331116e-09 9.6204614e-09 -7.690694e-10 -3.2650727e-08 -125.73054 0 Loop time of 2.42808 on 1 procs for 723 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 = -125.71884602 -125.730539284 -125.730539284 Force two-norm initial, final = 1.34643 8.41548e-11 Force max component initial, final = 1.30087 8.05559e-11 Final line search alpha, max atom move = 1 8.05559e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7923 | 1.7923 | 1.7923 | 0.0 | 73.82 Neigh | 0.33166 | 0.33166 | 0.33166 | 0.0 | 13.66 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 5.17 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.1774 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48720 ave 48720 max 48720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48720 Ave neighs/atom = 420 Neighbor list builds = 178 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002603 -125.80939 -125.80939 -159.9092 -94.230377 61.232347 -446.72956 -125.80939 0 2002700 -125.81772 -125.81772 1.3944699 -1.028996 -3.3770286 8.5894343 -125.81772 0 2002800 -125.81781 -125.81781 0.20754337 0.42311275 -0.15870633 0.35822367 -125.81781 0 2002900 -125.81781 -125.81781 0.016349726 0.261703 -0.10241191 -0.11024192 -125.81781 0 2003000 -125.81781 -125.81781 -0.00095630999 -0.0081934748 0.10079099 -0.095466444 -125.81781 0 2003100 -125.81781 -125.81781 0.00042129662 -0.0041446842 0.0038077109 0.0016008632 -125.81781 0 2003200 -125.81781 -125.81781 -0.00032006834 0.0025891013 -0.0023653498 -0.0011839565 -125.81781 0 2003300 -125.81781 -125.81781 -6.636678e-05 -0.0012062059 0.00036373313 0.00064337238 -125.81781 0 2003400 -125.81781 -125.81781 2.5692168e-06 2.1447705e-06 2.7932587e-06 2.7696211e-06 -125.81781 0 2003435 -125.81781 -125.81781 -1.1744067e-09 2.1112645e-08 -2.5398335e-08 7.624701e-10 -125.81781 0 Loop time of 2.76523 on 1 procs for 832 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.809393856 -125.81781404 -125.81781404 Force two-norm initial, final = 1.16374 1.10687e-10 Force max component initial, final = 1.10141 6.25838e-11 Final line search alpha, max atom move = 1 6.25838e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2095 | 2.2095 | 2.2095 | 0.0 | 79.90 Neigh | 0.26007 | 0.26007 | 0.26007 | 0.0 | 9.41 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 4.12 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Other | | 0.1806 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48784 ave 48784 max 48784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48784 Ave neighs/atom = 420.552 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 : 2003435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003435 -125.87448 -125.87448 -119.53696 -126.35875 86.985778 -319.2379 -125.87448 0 2003500 -125.87847 -125.87847 -5.1377342 -8.4577799 -2.4865853 -4.4688374 -125.87847 0 2003600 -125.87863 -125.87863 -0.58509974 0.17494679 -1.1670832 -0.76316284 -125.87863 0 2003700 -125.87863 -125.87863 -0.45696474 -0.25702494 -0.79777254 -0.31609673 -125.87863 0 2003800 -125.87863 -125.87863 -0.042580233 0.084196981 -0.20215109 -0.0097865915 -125.87863 0 2003900 -125.87863 -125.87863 -0.0010790492 -0.0092380987 0.0054285567 0.00057239426 -125.87863 0 2004000 -125.87863 -125.87863 -2.4535653e-05 -7.3000023e-05 -0.00011696765 0.00011636071 -125.87863 0 2004055 -125.87863 -125.87863 2.2319092e-06 1.5934622e-06 2.7452611e-06 2.3570041e-06 -125.87863 0 Loop time of 2.04175 on 1 procs for 620 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.874484963 -125.878634513 -125.878634513 Force two-norm initial, final = 0.891271 1.30729e-08 Force max component initial, final = 0.786718 6.76181e-09 Final line search alpha, max atom move = 1 6.76181e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 72.70 Neigh | 0.24437 | 0.24437 | 0.24437 | 0.0 | 11.97 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 5.34 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.2031 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 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 : 2004055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004055 -125.90477 -125.90477 -52.669046 -136.46694 118.56493 -140.10514 -125.90477 0 2004100 -125.90558 -125.90558 -10.159435 -1.8855828 -16.281806 -12.310916 -125.90558 0 2004200 -125.90563 -125.90563 1.1604709 -0.1944198 1.1704461 2.5053864 -125.90563 0 2004300 -125.90563 -125.90563 -0.042364566 -0.084937447 -0.064044731 0.02188848 -125.90563 0 2004400 -125.90563 -125.90563 -0.034858434 -0.037373145 -0.01695526 -0.050246898 -125.90563 0 2004500 -125.90563 -125.90563 -5.4797902e-06 0.00045508356 -0.0004073352 -6.4187733e-05 -125.90563 0 2004600 -125.90563 -125.90563 -1.436602e-06 -1.7338332e-05 7.4962543e-06 5.532272e-06 -125.90563 0 2004695 -125.90563 -125.90563 -4.0198625e-08 -1.2629293e-07 3.5191028e-08 -2.9493975e-08 -125.90563 0 Loop time of 2.0551 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 = -125.904766021 -125.905628569 -125.905628569 Force two-norm initial, final = 0.569322 3.59026e-10 Force max component initial, final = 0.34516 3.11157e-10 Final line search alpha, max atom move = 1 3.11157e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6673 | 1.6673 | 1.6673 | 0.0 | 81.13 Neigh | 0.12842 | 0.12842 | 0.12842 | 0.0 | 6.25 Comm | 0.039398 | 0.039398 | 0.039398 | 0.0 | 1.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.04 Other | | 0.219 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48760 ave 48760 max 48760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48760 Ave neighs/atom = 420.345 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 : 2004695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004695 -125.89992 -125.89992 11.110274 -137.74594 139.71218 31.364586 -125.89992 0 2004700 -125.90002 -125.90002 -16.938848 -25.509672 23.657776 -48.964647 -125.90002 0 2004800 -125.90004 -125.90004 -0.050037133 0.13420373 -0.47960252 0.19528739 -125.90004 0 2004900 -125.90004 -125.90004 -0.012740221 -0.068726651 0.070479408 -0.039973419 -125.90004 0 2005000 -125.90004 -125.90004 0.038063044 0.036202037 0.072667891 0.0053192043 -125.90004 0 2005100 -125.90004 -125.90004 -0.012984772 -0.027303566 -0.0031155896 -0.0085351623 -125.90004 0 2005200 -125.90004 -125.90004 5.4360872e-05 3.7014341e-05 7.9197131e-05 4.6871143e-05 -125.90004 0 2005273 -125.90004 -125.90004 2.2571484e-06 2.5114653e-06 2.0559885e-06 2.2039913e-06 -125.90004 0 Loop time of 1.8088 on 1 procs for 578 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 = -125.899916209 -125.900043024 -125.900043024 Force two-norm initial, final = 0.489763 1.39895e-08 Force max component initial, final = 0.344146 6.18818e-09 Final line search alpha, max atom move = 1 6.18818e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 82.87 Neigh | 0.081003 | 0.081003 | 0.081003 | 0.0 | 4.48 Comm | 0.070212 | 0.070212 | 0.070212 | 0.0 | 3.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1577 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 420.448 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 : 2005273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005273 -125.9166 -125.9166 -32.91639 -5.8856958 -4.2317216 -88.631752 -125.9166 0 2005300 -125.91688 -125.91688 27.306804 34.093253 19.046243 28.780915 -125.91688 0 2005400 -125.91691 -125.91691 0.040854872 -0.098049014 -0.17824494 0.39885857 -125.91691 0 2005500 -125.91691 -125.91691 -0.043682513 -0.14204369 0.0064806716 0.0045154844 -125.91691 0 2005600 -125.91691 -125.91691 -0.078529656 -0.053270421 -0.13183038 -0.050488165 -125.91691 0 2005657 -125.91691 -125.91691 -0.00019668643 -0.0005831084 0.0010401081 -0.001047059 -125.91691 0 Loop time of 1.32723 on 1 procs for 384 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.916599076 -125.916913764 -125.916913764 Force two-norm initial, final = 0.225086 1.01673e-05 Force max component initial, final = 0.218328 2.57931e-06 Final line search alpha, max atom move = 1 2.57931e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9926 | 0.9926 | 0.9926 | 0.0 | 74.79 Neigh | 0.14862 | 0.14862 | 0.14862 | 0.0 | 11.20 Comm | 0.04182 | 0.04182 | 0.04182 | 0.0 | 3.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.1436 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 2005657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005657 -125.88977 -125.88977 54.157345 -132.85035 151.70065 143.62173 -125.88977 0 2005700 -125.89058 -125.89058 -3.903802 -5.3721002 0.13250558 -6.4718115 -125.89058 0 2005800 -125.89063 -125.89063 -0.095730079 -0.15880196 0.17991109 -0.30829936 -125.89063 0 2005900 -125.89063 -125.89063 -0.061967819 -0.18884509 0.00023359955 0.0027080359 -125.89063 0 2006000 -125.89063 -125.89063 -0.0058872637 -0.0019842864 -0.0066947772 -0.0089827275 -125.89063 0 2006100 -125.89063 -125.89063 -0.010517549 -0.0042090862 -0.0098422935 -0.017501267 -125.89063 0 2006200 -125.89063 -125.89063 1.2960492e-05 -6.1335984e-05 0.00028101928 -0.00018080182 -125.89063 0 2006300 -125.89063 -125.89063 5.3674669e-07 -1.1247742e-06 1.6628049e-06 1.0722093e-06 -125.89063 0 2006400 -125.89063 -125.89063 -3.718376e-08 -2.1990721e-08 -5.0733968e-08 -3.8826591e-08 -125.89063 0 2006464 -125.89063 -125.89063 2.2668557e-09 3.381051e-09 -1.329121e-09 4.7486371e-09 -125.89063 0 Loop time of 2.48091 on 1 procs for 807 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.889773774 -125.890633447 -125.890633447 Force two-norm initial, final = 0.615557 1.59389e-11 Force max component initial, final = 0.373656 1.16959e-11 Final line search alpha, max atom move = 1 1.16959e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0308 | 2.0308 | 2.0308 | 0.0 | 81.86 Neigh | 0.081914 | 0.081914 | 0.081914 | 0.0 | 3.30 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 4.63 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.04 Other | | 0.2523 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 2006464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006464 -125.84905 -125.84905 87.777263 -108.3317 146.6861 224.97738 -125.84905 0 2006500 -125.85079 -125.85079 8.708991 8.2009753 -45.175735 63.101733 -125.85079 0 2006600 -125.85091 -125.85091 -4.4830922 -4.8935847 -2.2875902 -6.2681019 -125.85091 0 2006700 -125.85092 -125.85092 0.75215885 1.0726928 0.74691896 0.43686477 -125.85092 0 2006800 -125.85092 -125.85092 0.1633047 0.53689623 -0.077586847 0.030604714 -125.85092 0 2006900 -125.85092 -125.85092 0.10269068 0.13660064 0.041752293 0.1297191 -125.85092 0 2007000 -125.85092 -125.85092 -0.095731548 -0.31494839 -0.11015046 0.13790421 -125.85092 0 2007100 -125.85092 -125.85092 -0.037238941 -0.10870281 0.10140668 -0.10442069 -125.85092 0 2007200 -125.85092 -125.85092 -0.0098987818 -0.012228777 -0.014837618 -0.0026299501 -125.85092 0 2007300 -125.85092 -125.85092 -0.024093985 -0.018277298 -0.024972126 -0.029032529 -125.85092 0 2007400 -125.85092 -125.85092 -9.7342426e-06 6.1248857e-05 5.6793845e-05 -0.00014724543 -125.85092 0 2007500 -125.85092 -125.85092 -1.1583972e-05 0.00010521922 0.00022634686 -0.00036631799 -125.85092 0 2007600 -125.85092 -125.85092 -4.241422e-09 -4.6133203e-09 -4.3629713e-09 -3.7479744e-09 -125.85092 0 2007700 -125.85092 -125.85092 4.7391611e-09 -6.203308e-09 1.5229397e-08 5.191394e-09 -125.85092 0 2007702 -125.85092 -125.85092 2.1524548e-09 2.4648861e-09 8.6784677e-10 3.1246316e-09 -125.85092 0 Loop time of 4.06841 on 1 procs for 1238 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 = -125.849047006 -125.850921805 -125.850921805 Force two-norm initial, final = 0.725019 1.15936e-11 Force max component initial, final = 0.554215 7.69693e-12 Final line search alpha, max atom move = 1 7.69693e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3895 | 3.3895 | 3.3895 | 0.0 | 83.31 Neigh | 0.24933 | 0.24933 | 0.24933 | 0.0 | 6.13 Comm | 0.10607 | 0.10607 | 0.10607 | 0.0 | 2.61 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.04 Other | | 0.3217 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48804 ave 48804 max 48804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48804 Ave neighs/atom = 420.724 Neighbor list builds = 134 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007702 -125.80547 -125.80547 95.666785 -92.233615 130.29481 248.93916 -125.80547 0 2007800 -125.80768 -125.80768 -4.7155718 3.1835829 -3.8482675 -13.482031 -125.80768 0 2007900 -125.8077 -125.8077 -0.29415777 -0.66659728 0.30595939 -0.52183543 -125.8077 0 2008000 -125.8077 -125.8077 0.065494247 0.045416843 -0.18533521 0.33640111 -125.8077 0 2008100 -125.8077 -125.8077 0.0002705321 0.0013035377 0.00047413766 -0.00096607904 -125.8077 0 2008200 -125.8077 -125.8077 -7.0405157e-05 0.001749589 0.0073240733 -0.0092848778 -125.8077 0 2008300 -125.8077 -125.8077 0.0069859046 0.0135796 0.0055337806 0.0018443336 -125.8077 0 2008400 -125.8077 -125.8077 0.00010804446 0.0030987911 -0.00059420535 -0.0021804524 -125.8077 0 2008500 -125.8077 -125.8077 -0.0001820853 -0.00021241593 -0.00021612273 -0.00011771725 -125.8077 0 2008600 -125.8077 -125.8077 -3.7972294e-05 -6.7896068e-05 -1.2232692e-05 -3.3788122e-05 -125.8077 0 2008700 -125.8077 -125.8077 -3.0980169e-07 -1.5740153e-06 8.9974501e-07 -2.5513483e-07 -125.8077 0 2008800 -125.8077 -125.8077 4.837013e-09 6.7431493e-09 4.1920076e-09 3.5758819e-09 -125.8077 0 2008884 -125.8077 -125.8077 -1.3383817e-09 -2.1522933e-09 -9.3226302e-10 -9.3058888e-10 -125.8077 0 Loop time of 3.90972 on 1 procs for 1182 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.805473412 -125.807702887 -125.807702887 Force two-norm initial, final = 0.742318 6.64857e-12 Force max component initial, final = 0.613373 5.30525e-12 Final line search alpha, max atom move = 1 5.30525e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0529 | 3.0529 | 3.0529 | 0.0 | 78.08 Neigh | 0.29202 | 0.29202 | 0.29202 | 0.0 | 7.47 Comm | 0.14144 | 0.14144 | 0.14144 | 0.0 | 3.62 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.04 Other | | 0.4216 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48756 ave 48756 max 48756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48756 Ave neighs/atom = 420.31 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 : 2008884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008884 -125.76583 -125.76583 87.243845 -73.051957 105.73731 229.04619 -125.76583 0 2008900 -125.76739 -125.76739 -83.152368 -8.853737 -86.032712 -154.57065 -125.76739 0 2009000 -125.76771 -125.76771 -0.57814468 -0.41348947 -0.2713592 -1.0495854 -125.76771 0 2009100 -125.76772 -125.76772 -0.063895727 -0.3291584 0.20514928 -0.067678054 -125.76772 0 2009200 -125.76772 -125.76772 -0.0690613 0.021284899 0.020275203 -0.248744 -125.76772 0 2009300 -125.76772 -125.76772 0.013076457 -0.0057640837 -0.010798552 0.055792008 -125.76772 0 2009400 -125.76772 -125.76772 0.0010421991 0.002163821 0.0014693463 -0.00050656982 -125.76772 0 2009500 -125.76772 -125.76772 2.9374183e-06 1.0113324e-05 9.8387163e-06 -1.1139785e-05 -125.76772 0 2009600 -125.76772 -125.76772 5.8936987e-06 1.2094448e-06 7.326558e-06 9.1450934e-06 -125.76772 0 2009700 -125.76772 -125.76772 -3.4947619e-09 -5.697837e-09 -6.5294367e-09 1.7429881e-09 -125.76772 0 2009800 -125.76772 -125.76772 -4.8013646e-09 -1.9788115e-09 -1.4441811e-09 -1.0981101e-08 -125.76772 0 2009876 -125.76772 -125.76772 -6.0142532e-09 -2.2029974e-09 -1.4371323e-08 -1.4684394e-09 -125.76772 0 Loop time of 3.32742 on 1 procs for 992 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.765834275 -125.767715449 -125.767715449 Force two-norm initial, final = 0.660442 3.84621e-11 Force max component initial, final = 0.564492 3.54237e-11 Final line search alpha, max atom move = 1 3.54237e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6051 | 2.6051 | 2.6051 | 0.0 | 78.29 Neigh | 0.26068 | 0.26068 | 0.26068 | 0.0 | 7.83 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 3.05 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.04 Other | | 0.3586 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48708 ave 48708 max 48708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48708 Ave neighs/atom = 419.897 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009876 -125.73363 -125.73363 71.402903 -53.311393 80.266221 187.25388 -125.73363 0 2009900 -125.73474 -125.73474 -2.8989453 -1.6462872 -5.5365369 -1.5140118 -125.73474 0 2010000 -125.73489 -125.73489 1.6397308 3.9027317 0.66925335 0.34720729 -125.73489 0 2010100 -125.73489 -125.73489 -0.033424322 0.033725533 -0.025890928 -0.10810757 -125.73489 0 2010200 -125.73489 -125.73489 0.044408616 -0.025346037 0.001459824 0.15711206 -125.73489 0 2010300 -125.73489 -125.73489 0.020361204 0.0096941432 0.044426644 0.0069628252 -125.73489 0 2010400 -125.73489 -125.73489 0.006699823 0.019511465 -0.0013178252 0.0019058287 -125.73489 0 2010500 -125.73489 -125.73489 0.0016752988 -0.013986664 0.012849864 0.0061626967 -125.73489 0 2010600 -125.73489 -125.73489 0.00075101899 0.00012833813 0.001855269 0.00026944987 -125.73489 0 2010700 -125.73489 -125.73489 9.735824e-05 3.5295067e-05 0.0001686782 8.8101454e-05 -125.73489 0 2010800 -125.73489 -125.73489 -9.7878089e-08 -3.3440351e-07 -2.2228995e-07 2.630592e-07 -125.73489 0 2010900 -125.73489 -125.73489 9.6283562e-08 1.0904286e-07 7.612779e-08 1.0368004e-07 -125.73489 0 2011000 -125.73489 -125.73489 1.206873e-09 -1.1428686e-10 1.6312534e-09 2.1036524e-09 -125.73489 0 2011088 -125.73489 -125.73489 -4.9178109e-10 -1.3606542e-10 -1.0487824e-09 -2.904954e-10 -125.73489 0 Loop time of 3.75364 on 1 procs for 1212 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 = -125.733625954 -125.734889083 -125.734889083 Force two-norm initial, final = 0.530048 3.18675e-12 Force max component initial, final = 0.461592 2.58567e-12 Final line search alpha, max atom move = 1 2.58567e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0985 | 3.0985 | 3.0985 | 0.0 | 82.55 Neigh | 0.13283 | 0.13283 | 0.13283 | 0.0 | 3.54 Comm | 0.1613 | 0.1613 | 0.1613 | 0.0 | 4.30 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.04 Other | | 0.3593 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48724 ave 48724 max 48724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48724 Ave neighs/atom = 420.034 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 : 2011088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011088 -125.71094 -125.71094 51.240183 -35.581359 54.776908 134.525 -125.71094 0 2011100 -125.71145 -125.71145 -6.245031 4.0526412 22.85906 -45.646794 -125.71145 0 2011200 -125.71158 -125.71158 -0.54251322 -3.6489109 2.5006429 -0.4792717 -125.71158 0 2011300 -125.71158 -125.71158 0.024622208 -0.049921399 -0.18041665 0.30420467 -125.71158 0 2011400 -125.71158 -125.71158 -0.004880779 0.051833264 0.0049045839 -0.071380185 -125.71158 0 2011500 -125.71158 -125.71158 -0.030842729 -0.010508695 -0.02819787 -0.053821623 -125.71158 0 2011600 -125.71158 -125.71158 0.0010591347 0.0012390988 0.0056298224 -0.0036915172 -125.71158 0 2011700 -125.71158 -125.71158 -0.00066749933 5.877124e-05 -0.00073953103 -0.0013217382 -125.71158 0 2011800 -125.71158 -125.71158 -2.6778182e-06 1.9863057e-06 -3.0198903e-06 -6.99987e-06 -125.71158 0 2011870 -125.71158 -125.71158 -8.491659e-08 -4.3980394e-08 -1.2290439e-07 -8.7864989e-08 -125.71158 0 Loop time of 2.46114 on 1 procs for 782 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.710939186 -125.711583543 -125.711583543 Force two-norm initial, final = 0.376388 4.12057e-10 Force max component initial, final = 0.331672 3.03054e-10 Final line search alpha, max atom move = 1 3.03054e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9741 | 1.9741 | 1.9741 | 0.0 | 80.21 Neigh | 0.061043 | 0.061043 | 0.061043 | 0.0 | 2.48 Comm | 0.16538 | 0.16538 | 0.16538 | 0.0 | 6.72 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.04 Other | | 0.2594 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48796 ave 48796 max 48796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48796 Ave neighs/atom = 420.655 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 : 2011870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011870 -125.69882 -125.69882 26.978215 -18.2186 27.575429 71.577816 -125.69882 0 2011900 -125.69899 -125.69899 -0.40160448 -0.079482373 -0.060301329 -1.0650297 -125.69899 0 2012000 -125.69901 -125.69901 0.54278236 -0.39795132 0.041048696 1.9852497 -125.69901 0 2012100 -125.69901 -125.69901 0.04986891 0.058224641 0.096248331 -0.0048662423 -125.69901 0 2012200 -125.69901 -125.69901 0.0033102114 -0.0052699487 0.0080031951 0.0071973878 -125.69901 0 2012300 -125.69901 -125.69901 0.00031126325 0.0013649316 -0.00165155 0.0012204081 -125.69901 0 2012400 -125.69901 -125.69901 7.7501216e-07 2.4153103e-06 3.5840265e-06 -3.6743003e-06 -125.69901 0 2012500 -125.69901 -125.69901 3.3071435e-09 9.65558e-09 1.2227984e-07 -1.2201399e-07 -125.69901 0 2012600 -125.69901 -125.69901 -7.5307945e-10 4.4273174e-10 7.5247248e-11 -2.7772173e-09 -125.69901 0 2012624 -125.69901 -125.69901 5.6881381e-10 1.2026844e-09 8.8184435e-10 -3.7808728e-10 -125.69901 0 Loop time of 2.27687 on 1 procs for 754 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 = -125.698820932 -125.699009517 -125.699009517 Force two-norm initial, final = 0.198641 5.5715e-12 Force max component initial, final = 0.176499 2.96589e-12 Final line search alpha, max atom move = 1 2.96589e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8856 | 1.8856 | 1.8856 | 0.0 | 82.81 Neigh | 0.067251 | 0.067251 | 0.067251 | 0.0 | 2.95 Comm | 0.095068 | 0.095068 | 0.095068 | 0.0 | 4.18 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.2279 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 421.276 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 : 2012624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012624 -125.6976 -125.6976 2.4677663 -3.795547 3.0074671 8.1913786 -125.6976 0 2012700 -125.6976 -125.6976 -0.030675581 0.33413607 -0.12785747 -0.29830535 -125.6976 0 2012800 -125.6976 -125.6976 -0.20613597 -0.29105036 -0.014416808 -0.31294074 -125.6976 0 2012900 -125.6976 -125.6976 -0.052744597 0.020119117 -0.11247543 -0.065877476 -125.6976 0 2013000 -125.6976 -125.6976 0.00090332573 -0.03860691 0.053588745 -0.012271858 -125.6976 0 2013100 -125.6976 -125.6976 0.00032103335 -0.00014109155 0.00034914048 0.00075505112 -125.6976 0 2013200 -125.6976 -125.6976 5.5874242e-06 8.1375597e-06 -6.0076477e-06 1.463236e-05 -125.6976 0 2013300 -125.6976 -125.6976 -1.7778213e-08 -1.1082967e-07 7.3251461e-08 -1.5756433e-08 -125.6976 0 2013393 -125.6976 -125.6976 5.0555582e-09 8.7203546e-09 -3.8511123e-10 6.8314312e-09 -125.6976 0 Loop time of 2.28394 on 1 procs for 769 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 = -125.697600825 -125.697603657 -125.697603657 Force two-norm initial, final = 0.0240121 2.76065e-11 Force max component initial, final = 0.0202 2.15047e-11 Final line search alpha, max atom move = 1 2.15047e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9429 | 1.9429 | 1.9429 | 0.0 | 85.07 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.98 Comm | 0.09355 | 0.09355 | 0.09355 | 0.0 | 4.10 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.04 Other | | 0.224 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 2013393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013393 -125.70728 -125.70728 -19.962725 13.493207 -20.252834 -53.128548 -125.70728 0 2013400 -125.70735 -125.70735 -2.2607873 -7.3703722 -7.741363 8.3293735 -125.70735 0 2013500 -125.70739 -125.70739 -0.056863377 -0.050360285 -0.13595409 0.015724246 -125.70739 0 2013600 -125.70739 -125.70739 0.009654881 -0.095165963 -0.0084835811 0.13261419 -125.70739 0 2013700 -125.70739 -125.70739 0.0041921307 -0.00099603095 0.0064367282 0.007135695 -125.70739 0 2013800 -125.70739 -125.70739 -0.026263049 -0.03283795 -0.021324274 -0.024626922 -125.70739 0 2013900 -125.70739 -125.70739 3.2653588e-07 2.1171803e-06 2.8278307e-06 -3.9654034e-06 -125.70739 0 2014000 -125.70739 -125.70739 -1.6589256e-08 -7.915516e-08 7.1526738e-08 -4.2139347e-08 -125.70739 0 2014037 -125.70739 -125.70739 2.9654219e-08 -9.8003334e-08 3.8704888e-08 1.482611e-07 -125.70739 0 Loop time of 1.95399 on 1 procs for 644 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 = -125.707284264 -125.707389292 -125.707389292 Force two-norm initial, final = 0.147157 4.50201e-10 Force max component initial, final = 0.131016 3.65618e-10 Final line search alpha, max atom move = 1 3.65618e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5728 | 1.5728 | 1.5728 | 0.0 | 80.49 Neigh | 0.088892 | 0.088892 | 0.088892 | 0.0 | 4.55 Comm | 0.065209 | 0.065209 | 0.065209 | 0.0 | 3.34 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.2261 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48892 ave 48892 max 48892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48892 Ave neighs/atom = 421.483 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 : 2014037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014037 -125.72759 -125.72759 -43.530136 28.641263 -44.655143 -114.57653 -125.72759 0 2014100 -125.72805 -125.72805 0.062635373 -0.23202643 3.0756856 -2.6557531 -125.72805 0 2014200 -125.72807 -125.72807 -0.11860044 0.073927846 -0.16597346 -0.26375569 -125.72807 0 2014300 -125.72807 -125.72807 0.028046981 0.094201498 0.025905372 -0.035965926 -125.72807 0 2014400 -125.72807 -125.72807 0.011992783 0.00093062724 0.030688556 0.0043591647 -125.72807 0 2014500 -125.72807 -125.72807 -0.00024187803 -3.0379471e-05 -0.00028760528 -0.00040764934 -125.72807 0 2014600 -125.72807 -125.72807 -0.00027940762 -0.00030603365 -0.00024387937 -0.00028830984 -125.72807 0 2014700 -125.72807 -125.72807 -1.172626e-06 -2.1307394e-06 -3.2868882e-06 1.8997496e-06 -125.72807 0 2014800 -125.72807 -125.72807 -4.4589635e-07 -1.9018165e-07 -5.6773999e-07 -5.7976741e-07 -125.72807 0 2014900 -125.72807 -125.72807 2.2986011e-09 2.9449948e-09 7.283713e-10 3.2224373e-09 -125.72807 0 2014920 -125.72807 -125.72807 7.0013419e-09 9.3873773e-09 -2.703476e-10 1.1886996e-08 -125.72807 0 Loop time of 2.76635 on 1 procs for 883 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 = -125.727588471 -125.728069218 -125.728069218 Force two-norm initial, final = 0.317644 3.83935e-11 Force max component initial, final = 0.282533 2.93126e-11 Final line search alpha, max atom move = 1 2.93126e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1479 | 2.1479 | 2.1479 | 0.0 | 77.64 Neigh | 0.17354 | 0.17354 | 0.17354 | 0.0 | 6.27 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 4.20 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.04 Other | | 0.3274 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 2014920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014920 -125.75774 -125.75774 -60.473737 46.997782 -66.279253 -162.13974 -125.75774 0 2015000 -125.75874 -125.75874 0.93533936 1.1868512 -1.1308862 2.7500531 -125.75874 0 2015100 -125.75876 -125.75876 0.54843396 1.7636619 -0.36489553 0.24653547 -125.75876 0 2015200 -125.75876 -125.75876 0.11093675 -0.7508946 0.36340206 0.72030278 -125.75876 0 2015300 -125.75876 -125.75876 0.39340161 -0.043406628 0.3050332 0.91857825 -125.75876 0 2015400 -125.75876 -125.75876 0.10182082 0.044391893 0.21339774 0.047672836 -125.75876 0 2015500 -125.75876 -125.75876 0.094381012 0.057312088 0.037111452 0.1887195 -125.75876 0 2015600 -125.75876 -125.75876 0.0059858338 -0.0075540783 0.017639165 0.0078724151 -125.75876 0 2015700 -125.75876 -125.75876 3.7242218e-05 0.00029904227 0.00016366077 -0.00035097638 -125.75876 0 2015800 -125.75876 -125.75876 7.9659109e-06 8.1739688e-06 7.9831434e-06 7.7406204e-06 -125.75876 0 2015900 -125.75876 -125.75876 6.013989e-08 -5.9093472e-07 9.9318328e-07 -2.2182889e-07 -125.75876 0 2016000 -125.75876 -125.75876 5.2366932e-11 -1.603173e-09 -2.3776023e-09 4.137876e-09 -125.75876 0 2016067 -125.75876 -125.75876 -2.8885915e-09 -2.9032293e-09 -3.0566473e-09 -2.7058979e-09 -125.75876 0 Loop time of 3.75203 on 1 procs for 1147 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 = -125.757736451 -125.758761527 -125.758761527 Force two-norm initial, final = 0.456537 1.2499e-11 Force max component initial, final = 0.399772 7.53551e-12 Final line search alpha, max atom move = 1 7.53551e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0784 | 3.0784 | 3.0784 | 0.0 | 82.05 Neigh | 0.20988 | 0.20988 | 0.20988 | 0.0 | 5.59 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 3.25 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.04 Other | | 0.3402 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48884 ave 48884 max 48884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48884 Ave neighs/atom = 421.414 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 : 2016067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016067 -125.79583 -125.79583 -76.269851 61.867108 -88.46088 -202.21578 -125.79583 0 2016100 -125.79729 -125.79729 2.5690003 2.7411649 -5.4034492 10.369285 -125.79729 0 2016200 -125.79745 -125.79745 -0.43249335 -0.81193746 -0.83935494 0.35381233 -125.79745 0 2016300 -125.79746 -125.79746 0.405706 0.0023104899 0.88716706 0.32764044 -125.79746 0 2016400 -125.79746 -125.79746 0.012975304 -0.00086353389 0.029994434 0.0097950132 -125.79746 0 2016500 -125.79746 -125.79746 0.0025234861 0.0032614113 0.0024332362 0.0018758108 -125.79746 0 2016600 -125.79746 -125.79746 1.1880057e-05 2.4541155e-05 3.8614364e-05 -2.7515349e-05 -125.79746 0 2016700 -125.79746 -125.79746 -3.8168223e-07 2.79409e-06 4.2711402e-06 -8.2102769e-06 -125.79746 0 2016800 -125.79746 -125.79746 -9.2426122e-08 -9.4830135e-08 -8.4763712e-08 -9.7684519e-08 -125.79746 0 2016900 -125.79746 -125.79746 5.2727345e-09 8.2911824e-09 1.5693593e-09 5.9576619e-09 -125.79746 0 2017000 -125.79746 -125.79746 2.8961851e-09 -2.8647173e-09 9.8503763e-09 1.7028962e-09 -125.79746 0 2017002 -125.79746 -125.79746 5.0292865e-09 -8.5697856e-09 9.0220163e-09 1.4635629e-08 -125.79746 0 Loop time of 3.17173 on 1 procs for 935 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 = -125.795831348 -125.797455585 -125.797455585 Force two-norm initial, final = 0.57671 4.87343e-11 Force max component initial, final = 0.498502 3.60812e-11 Final line search alpha, max atom move = 1 3.60812e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3633 | 2.3633 | 2.3633 | 0.0 | 74.51 Neigh | 0.29526 | 0.29526 | 0.29526 | 0.0 | 9.31 Comm | 0.1789 | 0.1789 | 0.1789 | 0.0 | 5.64 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.04 Other | | 0.3328 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48900 ave 48900 max 48900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48900 Ave neighs/atom = 421.552 Neighbor list builds = 116 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 : 2017002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017002 -125.83863 -125.83863 -85.790933 79.076894 -109.49329 -226.95641 -125.83863 0 2017100 -125.84065 -125.84065 -3.6510207 -8.0290125 10.071801 -12.995851 -125.84065 0 2017200 -125.84068 -125.84068 0.14618764 1.0297886 -1.6701219 1.0788963 -125.84068 0 2017300 -125.84068 -125.84068 0.0034455605 0.065477304 -0.090266404 0.035125782 -125.84068 0 2017400 -125.84068 -125.84068 -0.001987998 0.0004705701 -0.0059079688 -0.00052659522 -125.84068 0 2017500 -125.84068 -125.84068 6.216604e-07 1.2719942e-05 -7.4934166e-05 6.4079206e-05 -125.84068 0 2017600 -125.84068 -125.84068 5.1483291e-07 1.9847874e-07 8.5602374e-07 4.8999625e-07 -125.84068 0 2017700 -125.84068 -125.84068 -1.2781953e-09 -1.3887192e-09 -7.5853083e-10 -1.687336e-09 -125.84068 0 2017710 -125.84068 -125.84068 -1.0611099e-10 1.943573e-10 -1.3624732e-09 8.4978293e-10 -125.84068 0 Loop time of 2.43781 on 1 procs for 708 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.838627637 -125.840678128 -125.840678128 Force two-norm initial, final = 0.663407 4.67924e-12 Force max component initial, final = 0.559378 3.35761e-12 Final line search alpha, max atom move = 1 3.35761e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8871 | 1.8871 | 1.8871 | 0.0 | 77.41 Neigh | 0.19538 | 0.19538 | 0.19538 | 0.0 | 8.01 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 4.46 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.2456 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48941 ave 48941 max 48941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48941 Ave neighs/atom = 421.905 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017710 -125.88063 -125.88063 -81.296582 98.554228 -127.93701 -214.50697 -125.88063 0 2017800 -125.88251 -125.88251 8.7702244 7.9724556 0.52066015 17.817557 -125.88251 0 2017900 -125.88254 -125.88254 1.6792361 -2.3879331 3.7553775 3.6702639 -125.88254 0 2018000 -125.88254 -125.88254 0.014784277 0.029302779 0.12377242 -0.10872237 -125.88254 0 2018100 -125.88254 -125.88254 -0.18475952 -0.28768448 -0.092296351 -0.17429772 -125.88254 0 2018200 -125.88254 -125.88254 -0.012366421 -0.021671593 -0.00084087749 -0.014586792 -125.88254 0 2018300 -125.88254 -125.88254 -2.5516747e-05 -3.3402704e-05 -2.5626699e-05 -1.7520839e-05 -125.88254 0 2018400 -125.88254 -125.88254 4.6508381e-08 -1.1003373e-06 1.0102456e-06 2.2961685e-07 -125.88254 0 2018500 -125.88254 -125.88254 1.6750407e-08 2.2633832e-08 7.4072584e-09 2.0210131e-08 -125.88254 0 2018569 -125.88254 -125.88254 1.7123125e-09 3.2065285e-09 4.8983417e-09 -2.9679326e-09 -125.88254 0 Loop time of 2.85084 on 1 procs for 859 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.880634585 -125.882541115 -125.882541115 Force two-norm initial, final = 0.673114 1.78534e-11 Force max component initial, final = 0.528571 1.20693e-11 Final line search alpha, max atom move = 1 1.20693e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1203 | 2.1203 | 2.1203 | 0.0 | 74.37 Neigh | 0.29304 | 0.29304 | 0.29304 | 0.0 | 10.28 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 3.60 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.04 Other | | 0.3336 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018569 -125.91289 -125.91289 -61.275124 118.69124 -140.76211 -161.7545 -125.91289 0 2018600 -125.91392 -125.91392 7.8989214 25.173333 12.825792 -14.302361 -125.91392 0 2018700 -125.91402 -125.91402 0.62029939 0.55680912 0.89136305 0.41272599 -125.91402 0 2018800 -125.91402 -125.91402 -0.004038002 0.048187583 0.0033223764 -0.063623965 -125.91402 0 2018900 -125.91402 -125.91402 -0.00078826625 0.042959402 0.0014783082 -0.046802509 -125.91402 0 2019000 -125.91402 -125.91402 0.0048016875 0.012929283 -0.0081855441 0.0096613234 -125.91402 0 2019100 -125.91402 -125.91402 -0.0071984189 -0.005710935 -0.00046070947 -0.015423612 -125.91402 0 2019200 -125.91402 -125.91402 0.0001968351 -0.0032576043 0.0030943144 0.00075379518 -125.91402 0 2019300 -125.91402 -125.91402 -0.0011178712 0.0058631151 0.00071007656 -0.0099268053 -125.91402 0 2019400 -125.91402 -125.91402 1.4471372e-05 1.6068197e-05 1.1937721e-05 1.5408198e-05 -125.91402 0 2019500 -125.91402 -125.91402 1.9607838e-09 7.308871e-10 -3.5006e-10 5.5015244e-09 -125.91402 0 2019581 -125.91402 -125.91402 2.4025534e-09 -1.9182681e-11 4.8211155e-09 2.4057273e-09 -125.91402 0 Loop time of 3.24058 on 1 procs for 1012 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.912890828 -125.914021632 -125.914021632 Force two-norm initial, final = 0.611069 1.44445e-11 Force max component initial, final = 0.398499 1.18779e-11 Final line search alpha, max atom move = 1 1.18779e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5398 | 2.5398 | 2.5398 | 0.0 | 78.37 Neigh | 0.20072 | 0.20072 | 0.20072 | 0.0 | 6.19 Comm | 0.17759 | 0.17759 | 0.17759 | 0.0 | 5.48 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.04 Other | | 0.321 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49022 ave 49022 max 49022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49022 Ave neighs/atom = 422.603 Neighbor list builds = 94 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 : 2019581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019581 -125.92371 -125.92371 -19.223813 138.06318 -144.17055 -51.564065 -125.92371 0 2019600 -125.92389 -125.92389 -0.29667754 -9.2492796 8.4340042 -0.074757199 -125.92389 0 2019700 -125.92391 -125.92391 -1.8714987 -3.0230736 -2.5802671 -0.011155475 -125.92391 0 2019800 -125.92391 -125.92391 -0.023585404 -0.0071123172 -0.030807393 -0.032836501 -125.92391 0 2019900 -125.92391 -125.92391 -0.043980565 -0.066829868 -0.018869668 -0.046242159 -125.92391 0 2020000 -125.92391 -125.92391 7.8152157e-05 -0.0046760461 -0.0014635378 0.0063740404 -125.92391 0 2020100 -125.92391 -125.92391 0.0032060096 0.0032611497 0.00096008812 0.0053967908 -125.92391 0 2020108 -125.92391 -125.92391 5.1142476e-05 1.1324116e-05 -0.00017333956 0.00031544287 -125.92391 0 Loop time of 1.67743 on 1 procs for 527 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 = -125.923708825 -125.923908545 -125.923908545 Force two-norm initial, final = 0.508732 1.13056e-06 Force max component initial, final = 0.355124 7.77019e-07 Final line search alpha, max atom move = 1 7.77019e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 81.67 Neigh | 0.090436 | 0.090436 | 0.090436 | 0.0 | 5.39 Comm | 0.047848 | 0.047848 | 0.047848 | 0.0 | 2.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.1684 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 2020108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020108 -125.90174 -125.90174 44.00476 149.51247 -135.29365 117.79546 -125.90174 0 2020200 -125.90234 -125.90234 -0.2826072 -0.6720323 -0.37330176 0.19751246 -125.90234 0 2020300 -125.90235 -125.90235 0.32878957 0.38833062 0.63825826 -0.040220177 -125.90235 0 2020400 -125.90235 -125.90235 0.062884807 0.05385724 0.033289303 0.10150788 -125.90235 0 2020500 -125.90235 -125.90235 -0.0059078627 0.0052863909 0.006991059 -0.030001038 -125.90235 0 2020590 -125.90235 -125.90235 -0.0030624197 -0.0011531918 -0.0013984142 -0.0066356531 -125.90235 0 Loop time of 1.5446 on 1 procs for 482 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.901735961 -125.902349306 -125.902349306 Force two-norm initial, final = 0.579318 1.82734e-05 Force max component initial, final = 0.368265 1.63437e-05 Final line search alpha, max atom move = 1 1.63437e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 77.98 Neigh | 0.1034 | 0.1034 | 0.1034 | 0.0 | 6.69 Comm | 0.073802 | 0.073802 | 0.073802 | 0.0 | 4.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.1622 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48987 ave 48987 max 48987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48987 Ave neighs/atom = 422.302 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 : 2020590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020590 -125.84239 -125.84239 119.07669 148.15999 -113.69736 322.76745 -125.84239 0 2020600 -125.8451 -125.8451 118.14872 157.55758 89.61362 107.27498 -125.8451 0 2020700 -125.84614 -125.84614 2.6387974 4.346073 1.7302588 1.8400604 -125.84614 0 2020800 -125.84617 -125.84617 0.58344653 0.37367942 0.72992539 0.64673477 -125.84617 0 2020900 -125.84617 -125.84617 0.084633483 0.13896446 0.36484593 -0.24990995 -125.84617 0 2021000 -125.84617 -125.84617 0.0068456755 0.0056973964 0.0096817783 0.0051578518 -125.84617 0 2021100 -125.84617 -125.84617 5.1247235e-05 0.00011057282 7.3996752e-05 -3.0827865e-05 -125.84617 0 2021200 -125.84617 -125.84617 1.3597696e-07 -2.4835698e-07 6.0121668e-07 5.5071191e-08 -125.84617 0 2021289 -125.84617 -125.84617 -1.8141785e-07 -4.71937e-08 7.7582354e-09 -5.048181e-07 -125.84617 0 Loop time of 2.31098 on 1 procs for 699 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 = -125.842385912 -125.846165876 -125.846165876 Force two-norm initial, final = 0.937704 1.25384e-09 Force max component initial, final = 0.795093 1.24344e-09 Final line search alpha, max atom move = 1 1.24344e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7716 | 1.7716 | 1.7716 | 0.0 | 76.66 Neigh | 0.23138 | 0.23138 | 0.23138 | 0.0 | 10.01 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 4.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.04 Other | | 0.2029 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 2021289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021289 -125.75233 -125.75233 186.52893 129.24915 -85.48486 515.82251 -125.75233 0 2021300 -125.75941 -125.75941 -76.269355 -187.61743 -167.40313 126.21249 -125.75941 0 2021400 -125.76124 -125.76124 2.1786915 1.5336385 1.3934755 3.6089605 -125.76124 0 2021500 -125.76128 -125.76128 -0.58588141 -0.046084536 -0.98530391 -0.72625578 -125.76128 0 2021600 -125.76128 -125.76128 -0.41360454 -0.3049005 0.1319743 -1.0678874 -125.76128 0 2021700 -125.76128 -125.76128 0.082108536 0.10065318 0.074119051 0.071553375 -125.76128 0 2021800 -125.76128 -125.76128 0.0035492561 0.011662909 0.0017707396 -0.0027858806 -125.76128 0 2021900 -125.76128 -125.76128 0.017542126 0.011022852 0.030784986 0.010818542 -125.76128 0 2022000 -125.76128 -125.76128 0.0032109403 0.0033602209 0.0032332238 0.0030393762 -125.76128 0 2022100 -125.76128 -125.76128 2.8017794e-06 0.00012273852 -9.761717e-05 -1.6716016e-05 -125.76128 0 2022200 -125.76128 -125.76128 5.5576943e-07 7.1886912e-07 8.523924e-07 9.6046772e-08 -125.76128 0 2022300 -125.76128 -125.76128 2.921881e-08 -1.6747142e-08 8.0096373e-08 2.43072e-08 -125.76128 0 2022365 -125.76128 -125.76128 -2.6669246e-10 -4.6922188e-10 -1.474781e-10 -1.8337741e-10 -125.76128 0 Loop time of 3.66668 on 1 procs for 1076 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.752328727 -125.761281181 -125.761281181 Force two-norm initial, final = 1.36022 2.3818e-12 Force max component initial, final = 1.27101 1.15668e-12 Final line search alpha, max atom move = 1 1.15668e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8512 | 2.8512 | 2.8512 | 0.0 | 77.76 Neigh | 0.27998 | 0.27998 | 0.27998 | 0.0 | 7.64 Comm | 0.16807 | 0.16807 | 0.16807 | 0.0 | 4.58 Output | 0.015991 | 0.015991 | 0.015991 | 0.0 | 0.44 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.04 Other | | 0.35 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48895 ave 48895 max 48895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48895 Ave neighs/atom = 421.509 Neighbor list builds = 147 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 : 2022365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022365 -125.64583 -125.64583 232.15847 97.658537 -57.780825 656.59771 -125.64583 0 2022400 -125.65839 -125.65839 -21.548066 -41.786179 -24.37602 1.5180001 -125.65839 0 2022500 -125.65931 -125.65931 2.6920082 5.108351 6.2250315 -3.2573578 -125.65931 0 2022600 -125.65934 -125.65934 -0.21271845 -0.17391326 -0.045873774 -0.41836831 -125.65934 0 2022700 -125.65934 -125.65934 -0.0036967237 0.0055804965 0.0060098189 -0.022680486 -125.65934 0 2022800 -125.65934 -125.65934 -0.020621455 -0.016748989 -0.046773733 0.0016583576 -125.65934 0 2022900 -125.65934 -125.65934 -0.00034259788 -0.0018716494 -0.00082214765 0.0016660034 -125.65934 0 2023000 -125.65934 -125.65934 9.8024769e-06 2.5817108e-05 0.00016809327 -0.00016450294 -125.65934 0 2023100 -125.65934 -125.65934 1.5471526e-07 1.1164559e-07 1.0038582e-07 2.5211438e-07 -125.65934 0 2023174 -125.65934 -125.65934 -1.7358288e-08 -2.4575508e-08 -6.707368e-09 -2.0791987e-08 -125.65934 0 Loop time of 2.73063 on 1 procs for 809 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.645828178 -125.659341986 -125.659341986 Force two-norm initial, final = 1.68425 8.17012e-11 Force max component initial, final = 1.6186 6.06201e-11 Final line search alpha, max atom move = 1 6.06201e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1011 | 2.1011 | 2.1011 | 0.0 | 76.95 Neigh | 0.31481 | 0.31481 | 0.31481 | 0.0 | 11.53 Comm | 0.053882 | 0.053882 | 0.053882 | 0.0 | 1.97 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.2596 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48799 ave 48799 max 48799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48799 Ave neighs/atom = 420.681 Neighbor list builds = 127 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 : 2023174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023174 -125.53632 -125.53632 250.07758 63.786468 -35.272516 721.7188 -125.53632 0 2023200 -125.55018 -125.55018 9.682521 10.368668 -17.194906 35.873801 -125.55018 0 2023300 -125.55195 -125.55195 -15.629275 -11.823644 -6.1412453 -28.922936 -125.55195 0 2023400 -125.552 -125.552 0.43260461 0.2475924 0.042746606 1.0074748 -125.552 0 2023500 -125.552 -125.552 0.62087646 0.37740536 0.57915546 0.90606857 -125.552 0 2023600 -125.552 -125.552 -0.0060477152 -0.0040512333 -0.0032078389 -0.010884073 -125.552 0 2023700 -125.552 -125.552 -0.0014201843 -0.0022324546 -0.003192356 0.0011642576 -125.552 0 2023800 -125.552 -125.552 0.0032039069 0.006696303 0.0012520156 0.001663402 -125.552 0 2023900 -125.552 -125.552 9.49525e-05 3.697122e-05 0.00061494542 -0.00036705914 -125.552 0 2024000 -125.552 -125.552 -8.1650319e-08 1.2398721e-06 -1.4076205e-06 -7.7202521e-08 -125.552 0 2024096 -125.552 -125.552 4.559861e-10 -1.3196429e-09 1.2946013e-09 1.3929999e-09 -125.552 0 Loop time of 3.16958 on 1 procs for 922 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 = -125.536321018 -125.552004517 -125.552004517 Force two-norm initial, final = 1.83398 1.45661e-11 Force max component initial, final = 1.78012 3.43551e-12 Final line search alpha, max atom move = 1 3.43551e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3049 | 2.3049 | 2.3049 | 0.0 | 72.72 Neigh | 0.37136 | 0.37136 | 0.37136 | 0.0 | 11.72 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 3.71 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.01342 | 0.01342 | 0.01342 | 0.0 | 0.42 Other | | 0.362 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48761 ave 48761 max 48761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48761 Ave neighs/atom = 420.353 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024096 -125.43251 -125.43251 241.88411 26.802668 -20.540073 719.38975 -125.43251 0 2024100 -125.43521 -125.43521 -385.91871 -654.3254 -695.97064 192.53991 -125.43521 0 2024200 -125.44772 -125.44772 -24.512071 -29.846593 -15.025731 -28.663888 -125.44772 0 2024300 -125.44785 -125.44785 -0.078343294 0.12330506 0.40998436 -0.76831931 -125.44785 0 2024400 -125.44785 -125.44785 -0.062939538 0.073983996 0.26429511 -0.52709772 -125.44785 0 2024500 -125.44785 -125.44785 -0.0010504816 0.0043325864 -0.0018501401 -0.0056338912 -125.44785 0 2024600 -125.44785 -125.44785 0.00092969046 -0.001113756 0.0018967275 0.0020060998 -125.44785 0 2024700 -125.44785 -125.44785 -3.8900558e-05 -1.2968883e-05 -5.1588051e-05 -5.2144741e-05 -125.44785 0 2024800 -125.44785 -125.44785 -7.3367773e-09 -5.7442054e-07 4.4856566e-07 1.0384454e-07 -125.44785 0 2024900 -125.44785 -125.44785 3.6126213e-10 6.2216566e-10 3.4265386e-10 1.1896686e-10 -125.44785 0 2024967 -125.44785 -125.44785 -2.0772905e-10 -1.9198886e-10 -2.3401871e-10 -1.9717957e-10 -125.44785 0 Loop time of 2.76945 on 1 procs for 871 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.432506797 -125.447851632 -125.447851632 Force two-norm initial, final = 1.82135 1.41154e-12 Force max component initial, final = 1.7755 5.77913e-13 Final line search alpha, max atom move = 1 5.77913e-13 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2583 | 2.2583 | 2.2583 | 0.0 | 81.54 Neigh | 0.18134 | 0.18134 | 0.18134 | 0.0 | 6.55 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 4.09 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.04 Other | | 0.2152 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48753 ave 48753 max 48753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48753 Ave neighs/atom = 420.284 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024967 -125.3382 -125.3382 225.21878 2.8600229 -9.5326217 682.32894 -125.3382 0 2025000 -125.35071 -125.35071 -15.187107 47.479288 -31.844961 -61.195648 -125.35071 0 2025100 -125.35178 -125.35178 0.037600154 1.1313582 -0.1039075 -0.91465022 -125.35178 0 2025200 -125.35179 -125.35179 0.032627572 -0.51297675 0.48160715 0.12925232 -125.35179 0 2025300 -125.3518 -125.3518 -0.54543831 -0.94758626 0.0017431759 -0.69047185 -125.3518 0 2025400 -125.3518 -125.3518 -0.024485761 -0.23961153 0.032647604 0.13350664 -125.3518 0 2025500 -125.3518 -125.3518 -0.0010546813 -0.0014771365 -0.00095612978 -0.00073077758 -125.3518 0 2025600 -125.3518 -125.3518 -1.9567036e-06 -4.5634317e-06 -3.4044982e-07 -9.662293e-07 -125.3518 0 2025700 -125.3518 -125.3518 -4.5695368e-07 -7.743029e-07 1.645845e-07 -7.6114265e-07 -125.3518 0 2025729 -125.3518 -125.3518 1.8556776e-08 -9.9534798e-08 -1.9914295e-07 3.5434808e-07 -125.3518 0 Loop time of 2.63368 on 1 procs for 762 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.338204558 -125.351795947 -125.351795947 Force two-norm initial, final = 1.72555 1.03973e-09 Force max component initial, final = 1.6851 8.75069e-10 Final line search alpha, max atom move = 1 8.75069e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8686 | 1.8686 | 1.8686 | 0.0 | 70.95 Neigh | 0.32585 | 0.32585 | 0.32585 | 0.0 | 12.37 Comm | 0.099595 | 0.099595 | 0.099595 | 0.0 | 3.78 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.04 Other | | 0.3384 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48705 ave 48705 max 48705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48705 Ave neighs/atom = 419.871 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025729 -125.25503 -125.25503 204.6719 -6.5986811 -3.9377503 624.55212 -125.25503 0 2025800 -125.26604 -125.26604 -36.845277 -48.521902 -39.395662 -22.618267 -125.26604 0 2025900 -125.2663 -125.2663 0.54280049 -0.33154981 0.39355172 1.5663996 -125.2663 0 2026000 -125.2663 -125.2663 -0.090377174 -0.021771126 -0.53000855 0.28064815 -125.2663 0 2026100 -125.2663 -125.2663 0.19052675 1.1905911 0.0015085877 -0.62051946 -125.2663 0 2026200 -125.2663 -125.2663 -0.094764009 -0.039570444 -0.15456058 -0.090161005 -125.2663 0 2026300 -125.2663 -125.2663 -0.047137521 -0.05024685 -0.026839023 -0.064326689 -125.2663 0 2026400 -125.2663 -125.2663 0.0091475561 0.022739339 -0.0086426435 0.013345973 -125.2663 0 2026500 -125.2663 -125.2663 4.0509371e-05 0.0016999996 -0.0011586177 -0.0004198538 -125.2663 0 2026600 -125.2663 -125.2663 -3.4085763e-07 1.6372933e-05 3.9093319e-06 -2.1304838e-05 -125.2663 0 2026700 -125.2663 -125.2663 -1.9170971e-07 -2.620451e-07 -1.2384388e-07 -1.8924017e-07 -125.2663 0 2026777 -125.2663 -125.2663 2.9394709e-09 -2.3483229e-08 4.6314432e-08 -1.401279e-08 -125.2663 0 Loop time of 3.48392 on 1 procs for 1048 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 = -125.255032067 -125.266300194 -125.266300194 Force two-norm initial, final = 1.57887 1.42068e-10 Force max component initial, final = 1.54337 1.1451e-10 Final line search alpha, max atom move = 1 1.1451e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7524 | 2.7524 | 2.7524 | 0.0 | 79.00 Neigh | 0.2096 | 0.2096 | 0.2096 | 0.0 | 6.02 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 3.64 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.04 Other | | 0.3936 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48661 ave 48661 max 48661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48661 Ave neighs/atom = 419.491 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026777 -125.18342 -125.18342 178.41946 -17.056496 -1.3954646 553.71033 -125.18342 0 2026800 -125.19121 -125.19121 6.8512142 5.5318167 9.3628119 5.659014 -125.19121 0 2026900 -125.19215 -125.19215 2.8821129 2.9706525 4.6646344 1.0110519 -125.19215 0 2027000 -125.19223 -125.19223 0.0066943219 0.021083727 0.018709593 -0.019710353 -125.19223 0 2027100 -125.19223 -125.19223 -0.13916207 -0.18443428 0.15782444 -0.39087638 -125.19223 0 2027200 -125.19223 -125.19223 -0.012386009 -0.028925144 -0.069693533 0.061460651 -125.19223 0 2027300 -125.19223 -125.19223 -6.5351453e-05 -8.7964932e-05 0.00016946137 -0.0002775508 -125.19223 0 2027400 -125.19223 -125.19223 -3.8790313e-05 -8.0627015e-05 -1.0208648e-05 -2.5535275e-05 -125.19223 0 2027500 -125.19223 -125.19223 -6.8140157e-07 -7.8095402e-07 -6.2125465e-07 -6.4199605e-07 -125.19223 0 2027582 -125.19223 -125.19223 -5.9368417e-09 -4.8647723e-09 -4.3677105e-09 -8.5780422e-09 -125.19223 0 Loop time of 2.79416 on 1 procs for 805 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 = -125.183420722 -125.192231367 -125.192231367 Force two-norm initial, final = 1.39994 3.85047e-11 Force max component initial, final = 1.36911 2.12099e-11 Final line search alpha, max atom move = 1 2.12099e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1394 | 2.1394 | 2.1394 | 0.0 | 76.57 Neigh | 0.30425 | 0.30425 | 0.30425 | 0.0 | 10.89 Comm | 0.079067 | 0.079067 | 0.079067 | 0.0 | 2.83 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.04 Other | | 0.2702 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48645 ave 48645 max 48645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48645 Ave neighs/atom = 419.353 Neighbor list builds = 127 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 : 2027582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027582 -125.12293 -125.12293 149.43999 -23.954438 0.40735462 471.86706 -125.12293 0 2027600 -125.12847 -125.12847 -14.959706 -11.36551 -17.289776 -16.223831 -125.12847 0 2027700 -125.12941 -125.12941 -1.6681611 -1.6455267 1.864729 -5.2236856 -125.12941 0 2027800 -125.12944 -125.12944 0.065524939 0.50110935 0.14029643 -0.44483096 -125.12944 0 2027900 -125.12944 -125.12944 0.0012579116 0.14058036 -0.23024954 0.093442907 -125.12944 0 2028000 -125.12944 -125.12944 -0.066552783 -0.052363856 -0.11090826 -0.036386229 -125.12944 0 2028100 -125.12944 -125.12944 -0.016744623 -0.042236489 0.0040583429 -0.012055724 -125.12944 0 2028200 -125.12944 -125.12944 -0.014889063 -0.019248882 -0.012100724 -0.013317581 -125.12944 0 2028300 -125.12944 -125.12944 0.0014568234 -0.002511923 0.0026965523 0.004185841 -125.12944 0 2028400 -125.12944 -125.12944 7.1041234e-05 -0.00032104328 0.00035720135 0.00017696564 -125.12944 0 2028500 -125.12944 -125.12944 -1.9429987e-05 -1.9426124e-05 -1.8406928e-05 -2.0456909e-05 -125.12944 0 2028600 -125.12944 -125.12944 -1.3600113e-08 -2.1124604e-09 2.3187229e-08 -6.1875109e-08 -125.12944 0 2028700 -125.12944 -125.12944 -2.37862e-11 -1.3460929e-10 1.0073951e-09 -9.4414438e-10 -125.12944 0 2028800 -125.12944 -125.12944 -9.0406831e-10 -1.8196955e-10 -1.6825248e-09 -8.4771063e-10 -125.12944 0 2028823 -125.12944 -125.12944 -2.4318485e-09 -3.0182208e-09 -8.1585196e-10 -3.4614729e-09 -125.12944 0 Loop time of 4.06263 on 1 procs for 1241 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.122930294 -125.129438484 -125.129438484 Force two-norm initial, final = 1.19421 1.17719e-11 Force max component initial, final = 1.16736 8.56341e-12 Final line search alpha, max atom move = 1 8.56341e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1186 | 3.1186 | 3.1186 | 0.0 | 76.76 Neigh | 0.34672 | 0.34672 | 0.34672 | 0.0 | 8.53 Comm | 0.17015 | 0.17015 | 0.17015 | 0.0 | 4.19 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.04 Other | | 0.4253 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 151 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028823 -125.07284 -125.07284 123.49031 -25.057378 1.5407748 393.98755 -125.07284 0 2028900 -125.0773 -125.0773 23.264675 50.308464 17.657439 1.8281207 -125.0773 0 2029000 -125.07742 -125.07742 -0.23453305 0.52295451 -1.975154 0.74860031 -125.07742 0 2029100 -125.07742 -125.07742 0.33408244 0.05499183 1.1196925 -0.17243696 -125.07742 0 2029200 -125.07742 -125.07742 0.039081491 -0.01273554 -0.027306313 0.15728633 -125.07742 0 2029300 -125.07742 -125.07742 0.0091969845 -0.0033689946 0.02218404 0.0087759078 -125.07742 0 2029400 -125.07742 -125.07742 0.0020164733 0.005713396 -0.00027698201 0.000613006 -125.07742 0 2029500 -125.07742 -125.07742 -0.0026757863 -0.022847107 0.0044080114 0.010411736 -125.07742 0 2029600 -125.07742 -125.07742 -5.7102342e-05 -0.00017646105 1.4883177e-05 -9.7291488e-06 -125.07742 0 2029682 -125.07742 -125.07742 -1.8081794e-05 -1.2116686e-05 -2.815422e-05 -1.3974475e-05 -125.07742 0 Loop time of 2.85579 on 1 procs for 859 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.072835834 -125.077419404 -125.077419404 Force two-norm initial, final = 0.997804 8.36241e-08 Force max component initial, final = 0.975148 6.97084e-08 Final line search alpha, max atom move = 1 6.97084e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1772 | 2.1772 | 2.1772 | 0.0 | 76.24 Neigh | 0.2447 | 0.2447 | 0.2447 | 0.0 | 8.57 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 3.64 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.04 Other | | 0.3286 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029682 -125.03263 -125.03263 96.729371 -26.743798 0.29534667 316.63657 -125.03263 0 2029700 -125.0352 -125.0352 -3.3999377 -3.0432568 -11.289051 4.1324946 -125.0352 0 2029800 -125.03563 -125.03563 0.4835733 0.41787614 0.50516562 0.52767813 -125.03563 0 2029900 -125.03564 -125.03564 -0.45766466 0.11778192 -0.85079811 -0.63997779 -125.03564 0 2030000 -125.03564 -125.03564 0.002566956 -0.013357905 0.0041628301 0.016895943 -125.03564 0 2030100 -125.03564 -125.03564 -0.00068276782 -0.00028786996 -0.00052304209 -0.0012373914 -125.03564 0 2030200 -125.03564 -125.03564 -2.380012e-07 -1.7531557e-06 1.2563216e-06 -2.1716957e-07 -125.03564 0 2030300 -125.03564 -125.03564 -1.8593356e-08 -1.1261029e-08 -4.5753088e-08 1.2340494e-09 -125.03564 0 2030358 -125.03564 -125.03564 -2.4036225e-09 -1.6338291e-09 3.9276799e-09 -9.5047181e-09 -125.03564 0 Loop time of 2.24732 on 1 procs for 676 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 = -125.032634198 -125.035641485 -125.035641485 Force two-norm initial, final = 0.803173 2.94881e-11 Force max component initial, final = 0.784011 2.35343e-11 Final line search alpha, max atom move = 1 2.35343e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7239 | 1.7239 | 1.7239 | 0.0 | 76.71 Neigh | 0.24148 | 0.24148 | 0.24148 | 0.0 | 10.75 Comm | 0.056953 | 0.056953 | 0.056953 | 0.0 | 2.53 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.03 Other | | 0.224 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 123 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 : 2030358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030358 -125.00171 -125.00171 75.514812 -19.166226 1.1674333 244.54323 -125.00171 0 2030400 -125.00343 -125.00343 -8.2239939 -33.695733 -3.6505509 12.674302 -125.00343 0 2030500 -125.00352 -125.00352 -1.1687657 -0.27949351 -0.85953962 -2.367264 -125.00352 0 2030600 -125.00353 -125.00353 0.20889287 0.13635573 -0.22675898 0.71708187 -125.00353 0 2030700 -125.00353 -125.00353 0.027184317 -0.023726911 0.017688431 0.08759143 -125.00353 0 2030800 -125.00353 -125.00353 -0.0010647952 -0.0014656225 -0.00064073539 -0.0010880277 -125.00353 0 2030900 -125.00353 -125.00353 -6.2752969e-06 -2.4735832e-06 -1.0594933e-05 -5.7573749e-06 -125.00353 0 2030967 -125.00353 -125.00353 7.9240865e-08 4.2435029e-07 2.8370734e-07 -4.7033503e-07 -125.00353 0 Loop time of 1.93033 on 1 procs for 609 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.001713164 -125.003526291 -125.003526291 Force two-norm initial, final = 0.619954 1.74143e-09 Force max component initial, final = 0.605699 1.16496e-09 Final line search alpha, max atom move = 1 1.16496e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 75.43 Neigh | 0.12714 | 0.12714 | 0.12714 | 0.0 | 6.59 Comm | 0.049386 | 0.049386 | 0.049386 | 0.0 | 2.56 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.2967 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030967 -124.97964 -124.97964 52.279852 -15.479214 0.13427782 172.18449 -124.97964 0 2031000 -124.98049 -124.98049 -2.328044 -13.798989 9.0795544 -2.2646973 -124.98049 0 2031100 -124.98057 -124.98057 0.85296743 1.2072339 1.3197178 0.031950586 -124.98057 0 2031200 -124.98057 -124.98057 0.13054977 0.35463898 0.018195521 0.01881481 -124.98057 0 2031300 -124.98057 -124.98057 0.040740898 -0.074788444 0.15994653 0.037064607 -124.98057 0 2031400 -124.98057 -124.98057 0.019550557 0.034715397 0.014130515 0.0098057578 -124.98057 0 2031500 -124.98057 -124.98057 0.00066629436 0.00062798574 0.0023064626 -0.00093556523 -124.98057 0 2031600 -124.98057 -124.98057 -2.602215e-06 2.8308991e-05 1.2557203e-06 -3.7371356e-05 -124.98057 0 2031700 -124.98057 -124.98057 1.1060152e-06 1.2805122e-06 9.6294341e-07 1.07459e-06 -124.98057 0 2031778 -124.98057 -124.98057 8.9083808e-09 -2.2696647e-08 2.8397774e-08 2.1024015e-08 -124.98057 0 Loop time of 2.58475 on 1 procs for 811 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.979643614 -124.980568979 -124.980568979 Force two-norm initial, final = 0.437079 1.04439e-10 Force max component initial, final = 0.426587 7.03671e-11 Final line search alpha, max atom move = 1 7.03671e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0418 | 2.0418 | 2.0418 | 0.0 | 78.99 Neigh | 0.15601 | 0.15601 | 0.15601 | 0.0 | 6.04 Comm | 0.064579 | 0.064579 | 0.064579 | 0.0 | 2.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.04 Other | | 0.3211 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 2031778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031778 -124.96618 -124.96618 31.296341 -11.027761 0.56498224 104.3518 -124.96618 0 2031800 -124.96649 -124.96649 -5.4150585 -2.9788249 -3.199579 -10.066772 -124.96649 0 2031900 -124.96652 -124.96652 0.42681594 0.20329289 0.74087586 0.33627907 -124.96652 0 2032000 -124.96653 -124.96653 0.079663815 0.048571937 0.15729415 0.033125361 -124.96653 0 2032100 -124.96653 -124.96653 0.08395644 0.18632402 0.038846623 0.026698676 -124.96653 0 2032200 -124.96653 -124.96653 0.052490693 0.058499021 0.016104122 0.082868936 -124.96653 0 2032300 -124.96653 -124.96653 -0.00086944116 0.0014901762 0.0021323685 -0.0062308682 -124.96653 0 2032374 -124.96653 -124.96653 5.097183e-07 9.6494605e-06 1.075673e-05 -1.8877035e-05 -124.96653 0 Loop time of 1.97545 on 1 procs for 596 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 = -124.966176872 -124.96652527 -124.96652527 Force two-norm initial, final = 0.265354 9.64593e-08 Force max component initial, final = 0.258579 4.67766e-08 Final line search alpha, max atom move = 1 4.67766e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 76.07 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 6.94 Comm | 0.092803 | 0.092803 | 0.092803 | 0.0 | 4.70 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.04 Other | | 0.2419 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 69 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 : 2032374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032374 -124.961 -124.961 13.331516 -0.3044184 -1.152142 41.451109 -124.961 0 2032400 -124.96105 -124.96105 -0.75009654 0.97679902 -0.91375779 -2.3133308 -124.96105 0 2032500 -124.96106 -124.96106 0.5241199 0.52725513 -0.092514565 1.1376191 -124.96106 0 2032600 -124.96106 -124.96106 -0.027723712 0.18291087 -0.40173624 0.13565424 -124.96106 0 2032700 -124.96106 -124.96106 0.11011004 0.25866843 0.036261563 0.035400116 -124.96106 0 2032800 -124.96106 -124.96106 -0.0042371488 -0.012205066 -0.00030124137 -0.0002051388 -124.96106 0 2032900 -124.96106 -124.96106 -0.012093469 0.029734171 -0.039006124 -0.027008455 -124.96106 0 2033000 -124.96106 -124.96106 -0.00036826329 -0.00062662196 -0.00052415338 4.5985482e-05 -124.96106 0 2033100 -124.96106 -124.96106 -2.0917497e-05 0.00022830261 0.00039736205 -0.00068841715 -124.96106 0 2033200 -124.96106 -124.96106 2.8653095e-08 2.7457607e-08 2.8072856e-08 3.0428821e-08 -124.96106 0 2033252 -124.96106 -124.96106 -7.7074757e-10 1.159042e-09 -1.7932258e-09 -1.678059e-09 -124.96106 0 Loop time of 2.63479 on 1 procs for 878 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.961003315 -124.9610573 -124.9610573 Force two-norm initial, final = 0.104779 8.33111e-12 Force max component initial, final = 0.102726 4.44424e-12 Final line search alpha, max atom move = 1 4.44424e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 83.10 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 1.25 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 3.98 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.04 Other | | 0.3063 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 2033252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033252 -124.9641 -124.9641 -7.7260339 1.13778 -1.1969962 -23.118885 -124.9641 0 2033300 -124.96412 -124.96412 0.18732331 0.65313025 0.71780121 -0.80896153 -124.96412 0 2033400 -124.96412 -124.96412 -0.07372677 0.09855617 -0.50659901 0.18686253 -124.96412 0 2033500 -124.96412 -124.96412 -0.18551454 -0.2975994 -0.094144365 -0.16479985 -124.96412 0 2033600 -124.96412 -124.96412 0.10115037 0.29757682 0.011560161 -0.0056858717 -124.96412 0 2033700 -124.96412 -124.96412 -0.016702586 -0.0095388595 -0.016743899 -0.023825001 -124.96412 0 2033800 -124.96412 -124.96412 0.0017454513 -8.0466033e-05 0.014122831 -0.0088060107 -124.96412 0 2033895 -124.96412 -124.96412 0.01139662 0.012253586 0.0053906368 0.016545637 -124.96412 0 Loop time of 1.97745 on 1 procs for 643 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.964103189 -124.96412012 -124.96412012 Force two-norm initial, final = 0.0585412 5.34438e-05 Force max component initial, final = 0.0572968 4.10058e-05 Final line search alpha, max atom move = 1 4.10058e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6999 | 1.6999 | 1.6999 | 0.0 | 85.96 Neigh | 0.018696 | 0.018696 | 0.018696 | 0.0 | 0.95 Comm | 0.052688 | 0.052688 | 0.052688 | 0.0 | 2.66 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.2052 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 2033895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033895 -124.97544 -124.97544 -25.393217 7.8026711 -0.99029578 -82.992028 -124.97544 0 2033900 -124.97558 -124.97558 -40.914731 -23.987073 -26.214497 -72.542624 -124.97558 0 2034000 -124.97567 -124.97567 0.94727013 -0.64761169 0.63583981 2.8535823 -124.97567 0 2034100 -124.97567 -124.97567 0.017870659 -0.26816066 0.46708334 -0.1453107 -124.97567 0 2034200 -124.97567 -124.97567 0.20692282 0.34223581 0.39480705 -0.11627441 -124.97567 0 2034300 -124.97567 -124.97567 -0.050860221 -0.069763839 -0.083449626 0.00063280117 -124.97567 0 2034400 -124.97567 -124.97567 -0.0048258513 0.044030675 0.043971276 -0.1024795 -124.97567 0 2034450 -124.97567 -124.97567 -0.00015418919 0.0056043994 0.0012745476 -0.0073415145 -124.97567 0 Loop time of 1.80893 on 1 procs for 555 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.97543765 -124.97567022 -124.97567022 Force two-norm initial, final = 0.210814 3.40249e-05 Force max component initial, final = 0.205678 1.81943e-05 Final line search alpha, max atom move = 1 1.81943e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4787 | 1.4787 | 1.4787 | 0.0 | 81.75 Neigh | 0.09564 | 0.09564 | 0.09564 | 0.0 | 5.29 Comm | 0.050656 | 0.050656 | 0.050656 | 0.0 | 2.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.04 Other | | 0.1831 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 2034450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034450 -124.99533 -124.99533 -45.018393 11.492311 -2.7097171 -143.83777 -124.99533 0 2034500 -124.99599 -124.99599 -2.8387876 0.71042238 -10.077079 0.85029389 -124.99599 0 2034600 -124.99604 -124.99604 0.02036151 -0.046931007 0.019959272 0.088056265 -124.99604 0 2034700 -124.99604 -124.99604 0.650357 0.56077991 0.36933562 1.0209555 -124.99604 0 2034800 -124.99604 -124.99604 -0.035354989 0.12643032 -0.1700107 -0.062484587 -124.99604 0 2034900 -124.99604 -124.99604 0.00014666262 0.00011751751 9.9259306e-05 0.00022321105 -124.99604 0 2035000 -124.99604 -124.99604 1.6528224e-07 1.5758024e-07 1.3406029e-07 2.042062e-07 -124.99604 0 2035100 -124.99604 -124.99604 -4.4599315e-10 8.6919814e-11 8.2977659e-10 -2.2546759e-09 -124.99604 0 2035117 -124.99604 -124.99604 -9.3425455e-11 -9.3996282e-10 -1.1346523e-09 1.7943388e-09 -124.99604 0 Loop time of 2.19585 on 1 procs for 667 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.995331061 -124.9960364 -124.9960364 Force two-norm initial, final = 0.364883 1.22886e-11 Force max component initial, final = 0.356437 4.44643e-12 Final line search alpha, max atom move = 1 4.44643e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5827 | 1.5827 | 1.5827 | 0.0 | 72.08 Neigh | 0.21693 | 0.21693 | 0.21693 | 0.0 | 9.88 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 5.09 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.04 Other | | 0.2834 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 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 : 2035117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035117 -125.02406 -125.02406 -63.318736 15.732281 -1.002975 -204.68551 -125.02406 0 2035200 -125.02547 -125.02547 7.7603408 14.347181 2.3829669 6.5508745 -125.02547 0 2035300 -125.0255 -125.0255 -0.3741036 -0.28815527 -0.27721993 -0.55693561 -125.0255 0 2035400 -125.0255 -125.0255 -0.13313095 -0.62105301 0.12415011 0.097510054 -125.0255 0 2035500 -125.0255 -125.0255 -0.044876981 -0.047186296 -0.035094757 -0.052349891 -125.0255 0 2035600 -125.0255 -125.0255 -0.023796635 0.0060683056 -0.021115015 -0.056343196 -125.0255 0 2035700 -125.0255 -125.0255 -0.00084483971 -0.0019149159 0.00070571809 -0.0013253213 -125.0255 0 2035717 -125.0255 -125.0255 0.0024121593 -0.0016503384 0.0017970508 0.0070897655 -125.0255 0 Loop time of 2.11057 on 1 procs for 600 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.024057691 -125.025497113 -125.025497113 Force two-norm initial, final = 0.518864 1.86673e-05 Force max component initial, final = 0.507136 1.75657e-05 Final line search alpha, max atom move = 1 1.75657e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 69.05 Neigh | 0.31316 | 0.31316 | 0.31316 | 0.0 | 14.84 Comm | 0.075262 | 0.075262 | 0.075262 | 0.0 | 3.57 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.04 Other | | 0.2639 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 140 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035717 -125.06199 -125.06199 -82.079242 18.856794 -1.4071396 -263.68738 -125.06199 0 2035800 -125.06438 -125.06438 -4.0872292 -4.4466864 -9.8328899 2.0178886 -125.06438 0 2035900 -125.06443 -125.06443 2.4235837 3.4376755 2.4479786 1.385097 -125.06443 0 2036000 -125.06443 -125.06443 -0.19837459 0.22637126 -0.34132867 -0.48016636 -125.06443 0 2036100 -125.06443 -125.06443 -0.22361384 -0.83959222 -0.087372748 0.25612344 -125.06443 0 2036200 -125.06443 -125.06443 0.00029944701 -0.0061090915 0.0013014396 0.005705993 -125.06443 0 2036300 -125.06443 -125.06443 7.3988245e-05 -2.9483268e-05 0.00064828585 -0.00039683785 -125.06443 0 2036400 -125.06443 -125.06443 0.004526277 0.0046630334 0.002971283 0.0059445146 -125.06443 0 2036500 -125.06443 -125.06443 -3.5642603e-07 -2.5321444e-07 -7.5288741e-07 -6.3176247e-08 -125.06443 0 2036600 -125.06443 -125.06443 -1.7429132e-10 6.6663686e-10 -1.8503479e-09 6.6083712e-10 -125.06443 0 2036691 -125.06443 -125.06443 1.1926603e-09 3.6497044e-09 -1.509049e-10 7.9181489e-11 -125.06443 0 Loop time of 3.09897 on 1 procs for 974 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.061989429 -125.064429658 -125.064429658 Force two-norm initial, final = 0.668173 9.27961e-12 Force max component initial, final = 0.653166 9.03747e-12 Final line search alpha, max atom move = 1 9.03747e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4652 | 2.4652 | 2.4652 | 0.0 | 79.55 Neigh | 0.20197 | 0.20197 | 0.20197 | 0.0 | 6.52 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 3.36 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.04 Other | | 0.3264 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 110 Dangerous builds = 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 : 2036691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036691 -125.1097 -125.1097 -99.827831 21.673281 0.20054775 -321.35732 -125.1097 0 2036700 -125.11235 -125.11235 68.453895 55.8836 164.92281 -15.444722 -125.11235 0 2036800 -125.11334 -125.11334 -2.366965 -1.0503385 -2.5476915 -3.5028649 -125.11334 0 2036900 -125.1134 -125.1134 0.5302772 -1.7390236 1.980794 1.3490612 -125.1134 0 2037000 -125.11341 -125.11341 -0.31339639 -0.31365026 -0.33097544 -0.29556348 -125.11341 0 2037046 -125.11341 -125.11341 0.013858477 0.022129745 0.0048783297 0.014567356 -125.11341 0 Loop time of 1.37503 on 1 procs for 355 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 = -125.109696518 -125.113408418 -125.113408418 Force two-norm initial, final = 0.814109 8.38363e-05 Force max component initial, final = 0.795772 5.47769e-05 Final line search alpha, max atom move = 1 5.47769e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88395 | 0.88395 | 0.88395 | 0.0 | 64.29 Neigh | 0.31884 | 0.31884 | 0.31884 | 0.0 | 23.19 Comm | 0.089234 | 0.089234 | 0.089234 | 0.0 | 6.49 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.03 Other | | 0.08251 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037046 -125.16777 -125.16777 -119.36777 20.723052 -0.21961838 -378.60675 -125.16777 0 2037100 -125.17279 -125.17279 14.526488 13.506258 8.3314153 21.741789 -125.17279 0 2037200 -125.17303 -125.17303 -0.73505293 -0.53744026 -0.42353518 -1.2441834 -125.17303 0 2037300 -125.17303 -125.17303 -0.29948557 -0.33556125 -0.28859319 -0.27430228 -125.17303 0 2037400 -125.17303 -125.17303 -0.047104371 -0.048036844 -0.04565872 -0.047617547 -125.17303 0 2037500 -125.17303 -125.17303 0.1341113 0.27312015 -0.089915911 0.21912965 -125.17303 0 2037539 -125.17303 -125.17303 -0.0015271098 -0.0071540215 -0.0078211707 0.010393863 -125.17303 0 Loop time of 1.73934 on 1 procs for 493 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.167765479 -125.173033373 -125.173033373 Force two-norm initial, final = 0.958421 7.26984e-05 Force max component initial, final = 0.937186 2.57285e-05 Final line search alpha, max atom move = 1 2.57285e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 73.69 Neigh | 0.24438 | 0.24438 | 0.24438 | 0.0 | 14.05 Comm | 0.079632 | 0.079632 | 0.079632 | 0.0 | 4.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.03 Other | | 0.1329 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037539 -125.2367 -125.2367 -139.26714 16.249587 0.14736022 -434.19836 -125.2367 0 2037600 -125.24349 -125.24349 11.997644 27.616887 -17.510594 25.886641 -125.24349 0 2037700 -125.24377 -125.24377 -2.5133112 -7.851103 -1.0684383 1.3796077 -125.24377 0 2037800 -125.24378 -125.24378 -0.89547041 -3.5117466 5.1498199 -4.3244845 -125.24378 0 2037900 -125.24379 -125.24379 -0.62640442 -0.72332173 0.066560146 -1.2224517 -125.24379 0 2038000 -125.24379 -125.24379 -0.063111735 -0.10391475 -0.11121507 0.025794613 -125.24379 0 2038100 -125.24379 -125.24379 -0.032215098 -0.045807766 -0.046004812 -0.0048327165 -125.24379 0 2038200 -125.24379 -125.24379 0.029779158 0.054410159 0.031270839 0.0036564762 -125.24379 0 2038300 -125.24379 -125.24379 0.035601897 0.052689604 0.03215764 0.021958448 -125.24379 0 2038400 -125.24379 -125.24379 0.00043885349 0.00054937976 0.00043048823 0.00033669246 -125.24379 0 2038500 -125.24379 -125.24379 1.4177318e-05 -7.2648833e-07 8.7624069e-06 3.4496036e-05 -125.24379 0 2038600 -125.24379 -125.24379 3.0817893e-08 -2.2802321e-09 2.2181334e-08 7.2552577e-08 -125.24379 0 2038700 -125.24379 -125.24379 9.6575961e-09 1.1629739e-08 8.0639975e-09 9.2790513e-09 -125.24379 0 2038800 -125.24379 -125.24379 2.2064335e-10 -9.5915172e-10 1.1728993e-09 4.4818248e-10 -125.24379 0 2038810 -125.24379 -125.24379 -1.3204133e-08 -3.4371315e-09 -2.0975968e-08 -1.51993e-08 -125.24379 0 Loop time of 4.24256 on 1 procs for 1271 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.236701747 -125.243787754 -125.243787754 Force two-norm initial, final = 1.09827 6.59094e-11 Force max component initial, final = 1.07432 5.18765e-11 Final line search alpha, max atom move = 1 5.18765e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.267 | 3.267 | 3.267 | 0.0 | 77.01 Neigh | 0.35702 | 0.35702 | 0.35702 | 0.0 | 8.42 Comm | 0.22755 | 0.22755 | 0.22755 | 0.0 | 5.36 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.04 Other | | 0.389 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 193 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038810 -125.3168 -125.3168 -159.38246 8.9049951 2.3234613 -489.37584 -125.3168 0 2038900 -125.32571 -125.32571 2.9181698 0.21546479 4.5586702 3.9803744 -125.32571 0 2039000 -125.3259 -125.3259 -0.15504682 0.88274786 0.15437272 -1.5022611 -125.3259 0 2039100 -125.32591 -125.32591 -0.36715466 -0.17579875 -1.2183285 0.29266323 -125.32591 0 2039200 -125.32591 -125.32591 -0.050877015 0.20740509 -0.37815574 0.0181196 -125.32591 0 2039300 -125.32591 -125.32591 0.026416811 0.067780633 0.2305113 -0.2190415 -125.32591 0 2039400 -125.32591 -125.32591 -0.2148193 -0.13267486 -0.36433371 -0.14744931 -125.32591 0 2039500 -125.32591 -125.32591 -0.062341373 -0.13283366 0.036737761 -0.090928222 -125.32591 0 2039600 -125.32591 -125.32591 -0.00033328756 -0.013190936 0.0065251569 0.0056659162 -125.32591 0 2039700 -125.32591 -125.32591 -0.00072724909 -0.00079207225 0.00027014334 -0.0016598184 -125.32591 0 2039800 -125.32591 -125.32591 1.6714966e-05 1.7759252e-05 1.6385145e-05 1.60005e-05 -125.32591 0 2039842 -125.32591 -125.32591 -8.6324979e-07 -2.4437096e-06 -2.7855526e-06 2.6395128e-06 -125.32591 0 Loop time of 3.31517 on 1 procs for 1032 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.316798168 -125.325907982 -125.325907982 Force two-norm initial, final = 1.23684 1.75848e-08 Force max component initial, final = 1.21022 6.88516e-09 Final line search alpha, max atom move = 1 6.88516e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5358 | 2.5358 | 2.5358 | 0.0 | 76.49 Neigh | 0.36695 | 0.36695 | 0.36695 | 0.0 | 11.07 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 3.43 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.04 Other | | 0.2971 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48671 ave 48671 max 48671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48671 Ave neighs/atom = 419.578 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039842 -125.40783 -125.40783 -175.41553 -2.3904484 5.453824 -529.30998 -125.40783 0 2039900 -125.41856 -125.41856 -1.5882389 -12.372792 4.6552176 2.9528581 -125.41856 0 2040000 -125.41886 -125.41886 -2.8045783 2.9409212 1.4928617 -12.847518 -125.41886 0 2040100 -125.41888 -125.41888 -0.35015552 -0.29362728 -0.21115768 -0.5456816 -125.41888 0 2040200 -125.41888 -125.41888 0.096301068 -0.0018192782 0.27100801 0.019714473 -125.41888 0 2040300 -125.41888 -125.41888 0.084651078 0.23607226 -0.10417052 0.12205149 -125.41888 0 2040400 -125.41888 -125.41888 0.023226215 0.049881709 -0.0015663988 0.021363336 -125.41888 0 2040500 -125.41888 -125.41888 0.022786485 0.041936615 0.027936546 -0.0015137055 -125.41888 0 2040600 -125.41888 -125.41888 -0.0014882077 0.0039198296 -0.002494782 -0.0058896706 -125.41888 0 2040700 -125.41888 -125.41888 0.001369226 0.0016949185 0.0007936704 0.0016190892 -125.41888 0 2040789 -125.41888 -125.41888 -0.00022690998 8.3778856e-06 -0.00022622122 -0.00046288661 -125.41888 0 Loop time of 3.16964 on 1 procs for 947 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 = -125.407833728 -125.418881267 -125.418881267 Force two-norm initial, final = 1.33812 1.54101e-06 Force max component initial, final = 1.30823 1.14411e-06 Final line search alpha, max atom move = 1 1.14411e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3824 | 2.3824 | 2.3824 | 0.0 | 75.16 Neigh | 0.29621 | 0.29621 | 0.29621 | 0.0 | 9.35 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 3.35 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.04 Other | | 0.3835 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48623 ave 48623 max 48623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48623 Ave neighs/atom = 419.164 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040789 -125.50821 -125.50821 -188.91222 -18.423724 10.772084 -559.08502 -125.50821 0 2040800 -125.51827 -125.51827 -14.942631 -17.496096 -31.197012 3.8652141 -125.51827 0 2040900 -125.52063 -125.52063 54.224047 76.023917 25.905928 60.742295 -125.52063 0 2041000 -125.52084 -125.52084 -0.45996013 -1.1297333 0.42774789 -0.67789501 -125.52084 0 2041100 -125.52084 -125.52084 -0.45961964 -0.88220171 -0.2118535 -0.28480372 -125.52084 0 2041200 -125.52084 -125.52084 -0.88014721 -1.4073632 0.32248213 -1.5555606 -125.52084 0 2041300 -125.52084 -125.52084 0.29805289 0.63835169 0.26011314 -0.0043061586 -125.52084 0 2041400 -125.52084 -125.52084 -0.21314977 -0.19854976 -0.13431247 -0.30658708 -125.52084 0 2041500 -125.52084 -125.52084 -0.10966845 -0.30516451 0.28204024 -0.3058811 -125.52084 0 2041600 -125.52084 -125.52084 0.0080398562 0.0029493047 0.01235527 0.0088149935 -125.52084 0 2041700 -125.52084 -125.52084 0.0014390656 0.00084192417 0.0021612273 0.0013140453 -125.52084 0 2041770 -125.52084 -125.52084 0.00012668743 -1.7293813e-05 0.0002294974 0.0001678587 -125.52084 0 Loop time of 3.34535 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 = -125.508207327 -125.520841002 -125.520841002 Force two-norm initial, final = 1.41446 7.04937e-07 Force max component initial, final = 1.38098 5.66545e-07 Final line search alpha, max atom move = 1 5.66545e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4677 | 2.4677 | 2.4677 | 0.0 | 73.76 Neigh | 0.40564 | 0.40564 | 0.40564 | 0.0 | 12.13 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 4.25 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.04 Other | | 0.3282 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48644 ave 48644 max 48644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48644 Ave neighs/atom = 419.345 Neighbor list builds = 177 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041770 -125.61429 -125.61429 -193.6733 -38.929708 23.276662 -565.36685 -125.61429 0 2041800 -125.6262 -125.6262 -89.334807 -109.28964 -116.85492 -41.859865 -125.6262 0 2041900 -125.62741 -125.62741 8.9386969 14.688628 9.0382059 3.0892565 -125.62741 0 2042000 -125.62756 -125.62756 -3.2824417 -8.087058 1.8688071 -3.6290744 -125.62756 0 2042100 -125.62756 -125.62756 0.51457384 -0.96262992 0.63349555 1.8728559 -125.62756 0 2042200 -125.62756 -125.62756 -0.047225817 -0.20738797 -0.13476773 0.20047824 -125.62756 0 2042300 -125.62756 -125.62756 0.079687279 0.066426988 0.10889944 0.063735411 -125.62756 0 2042400 -125.62756 -125.62756 -0.00029115136 -0.00011923333 -0.00028042536 -0.00047379538 -125.62756 0 2042500 -125.62756 -125.62756 -2.7843376e-05 -1.3618668e-05 -1.1221655e-05 -5.8689805e-05 -125.62756 0 2042600 -125.62756 -125.62756 2.3831925e-07 2.2270992e-07 2.7060973e-07 2.216381e-07 -125.62756 0 2042700 -125.62756 -125.62756 -1.481154e-09 4.8929324e-09 -4.1817158e-09 -5.1546785e-09 -125.62756 0 2042726 -125.62756 -125.62756 -4.199479e-09 -2.0818834e-09 -5.5969398e-09 -4.9196138e-09 -125.62756 0 Loop time of 3.34579 on 1 procs for 956 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 = -125.614294769 -125.627564428 -125.627564428 Force two-norm initial, final = 1.43405 1.91408e-11 Force max component initial, final = 1.39561 1.38077e-11 Final line search alpha, max atom move = 1 1.38077e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3372 | 2.3372 | 2.3372 | 0.0 | 69.86 Neigh | 0.43761 | 0.43761 | 0.43761 | 0.0 | 13.08 Comm | 0.16426 | 0.16426 | 0.16426 | 0.0 | 4.91 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.04 Other | | 0.4053 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48672 ave 48672 max 48672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48672 Ave neighs/atom = 419.586 Neighbor list builds = 188 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 : 2042726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042726 -125.71943 -125.71943 -187.91997 -65.926784 39.577765 -537.4109 -125.71943 0 2042800 -125.73121 -125.73121 -1.6197228 -6.5042286 -19.910448 21.555508 -125.73121 0 2042900 -125.73161 -125.73161 -5.8939659 -4.1389878 -6.8999961 -6.6429138 -125.73161 0 2043000 -125.73162 -125.73162 0.60086903 1.1337791 1.1742434 -0.50541541 -125.73162 0 2043100 -125.73162 -125.73162 0.39700818 0.21380815 0.63674657 0.34046982 -125.73162 0 2043200 -125.73162 -125.73162 -0.024994033 0.02307519 0.0014118329 -0.099469121 -125.73162 0 2043300 -125.73162 -125.73162 -0.094146854 -0.10976442 -0.10645532 -0.066220827 -125.73162 0 2043400 -125.73162 -125.73162 -0.038003175 -0.038391543 -0.078424567 0.0028065858 -125.73162 0 2043500 -125.73162 -125.73162 0.001100297 0.00082065303 0.0017480897 0.00073214828 -125.73162 0 2043600 -125.73162 -125.73162 9.2407393e-08 4.4455794e-07 -1.1171949e-06 9.4985909e-07 -125.73162 0 2043700 -125.73162 -125.73162 -2.7059554e-08 -3.8274541e-08 -2.8377426e-08 -1.4526694e-08 -125.73162 0 2043763 -125.73162 -125.73162 -1.2935404e-09 1.0152345e-08 1.9506532e-08 -3.3539498e-08 -125.73162 0 Loop time of 3.4527 on 1 procs for 1037 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.719432526 -125.731623474 -125.731623474 Force two-norm initial, final = 1.37249 1.00935e-10 Force max component initial, final = 1.32576 8.27493e-11 Final line search alpha, max atom move = 1 8.27493e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6268 | 2.6268 | 2.6268 | 0.0 | 76.08 Neigh | 0.28482 | 0.28482 | 0.28482 | 0.0 | 8.25 Comm | 0.1516 | 0.1516 | 0.1516 | 0.0 | 4.39 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.04 Other | | 0.3879 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48744 ave 48744 max 48744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48744 Ave neighs/atom = 420.207 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043763 -125.81304 -125.81304 -168.80439 -97.396122 59.551943 -468.569 -125.81304 0 2043800 -125.82148 -125.82148 -10.593397 -7.3998936 -8.8604852 -15.519812 -125.82148 0 2043900 -125.82215 -125.82215 0.10205295 0.45272152 1.1645824 -1.3111451 -125.82215 0 2044000 -125.82216 -125.82216 -0.021984708 -0.0095218343 -0.21492089 0.1584886 -125.82216 0 2044100 -125.82216 -125.82216 -0.75954138 -0.74032235 -0.64120529 -0.89709649 -125.82216 0 2044200 -125.82216 -125.82216 0.0023285225 0.029670471 -0.00050664635 -0.022178257 -125.82216 0 2044300 -125.82216 -125.82216 0.012458415 0.017688301 0.013261097 0.0064258455 -125.82216 0 2044400 -125.82216 -125.82216 -0.008561317 -0.0017039047 -0.019297333 -0.0046827136 -125.82216 0 2044500 -125.82216 -125.82216 -0.00013869993 -0.00017731512 -0.00025447106 1.5686385e-05 -125.82216 0 2044600 -125.82216 -125.82216 -5.8515637e-08 8.7354607e-08 1.589393e-07 -4.2184082e-07 -125.82216 0 2044700 -125.82216 -125.82216 -1.4488227e-09 5.0847315e-09 -9.7033262e-09 2.7212655e-10 -125.82216 0 2044791 -125.82216 -125.82216 1.0945856e-09 -1.9573429e-09 -1.2167627e-08 1.7408726e-08 -125.82216 0 Loop time of 3.3464 on 1 procs for 1028 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 = -125.813038694 -125.822162457 -125.822162457 Force two-norm initial, final = 1.21767 5.3703e-11 Force max component initial, final = 1.15526 4.29266e-11 Final line search alpha, max atom move = 1 4.29266e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5922 | 2.5922 | 2.5922 | 0.0 | 77.46 Neigh | 0.27416 | 0.27416 | 0.27416 | 0.0 | 8.19 Comm | 0.093828 | 0.093828 | 0.093828 | 0.0 | 2.80 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.04 Other | | 0.3847 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044791 -125.88246 -125.88246 -127.04129 -133.03786 89.718843 -337.80487 -125.88246 0 2044800 -125.88555 -125.88555 -20.351919 -10.884659 -13.665072 -36.506027 -125.88555 0 2044900 -125.8871 -125.8871 0.83389509 7.9924935 -12.066586 6.5757775 -125.8871 0 2045000 -125.88716 -125.88716 -0.54748132 0.094722823 0.86687498 -2.6040418 -125.88716 0 2045100 -125.88716 -125.88716 0.35366101 0.14945957 0.61930503 0.29221842 -125.88716 0 2045200 -125.88716 -125.88716 0.12205325 -0.069782625 0.58161052 -0.14566815 -125.88716 0 2045300 -125.88716 -125.88716 -0.00087799358 0.058859591 -0.0034630481 -0.058030523 -125.88716 0 2045349 -125.88716 -125.88716 -0.004669425 -0.0037506938 -0.0054959545 -0.0047616267 -125.88716 0 Loop time of 1.90613 on 1 procs for 558 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 = -125.882462954 -125.887163003 -125.887163003 Force two-norm initial, final = 0.94134 2.71741e-05 Force max component initial, final = 0.832453 1.35363e-05 Final line search alpha, max atom move = 1 1.35363e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 69.92 Neigh | 0.19636 | 0.19636 | 0.19636 | 0.0 | 10.30 Comm | 0.069241 | 0.069241 | 0.069241 | 0.0 | 3.63 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.307 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48792 ave 48792 max 48792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48792 Ave neighs/atom = 420.621 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 : 2045349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045349 -125.91739 -125.91739 -60.209101 -140.14877 121.69532 -162.17385 -125.91739 0 2045400 -125.91847 -125.91847 -0.72940497 -0.19050507 3.3667758 -5.3644856 -125.91847 0 2045500 -125.91854 -125.91854 -0.0705815 1.0419219 -1.4788317 0.22516523 -125.91854 0 2045600 -125.91854 -125.91854 -0.044816243 -0.044057192 -0.04901787 -0.041373665 -125.91854 0 2045700 -125.91854 -125.91854 0.013094735 0.0052171474 0.020736441 0.013330618 -125.91854 0 2045800 -125.91854 -125.91854 -0.00016939472 -0.0039293417 -0.00032475517 0.0037459127 -125.91854 0 2045900 -125.91854 -125.91854 -1.5497371e-05 -1.6801538e-05 -1.4745809e-05 -1.4944767e-05 -125.91854 0 2046000 -125.91854 -125.91854 -9.1914262e-08 -2.7414168e-07 5.7281035e-09 -7.3292119e-09 -125.91854 0 2046100 -125.91854 -125.91854 1.294036e-09 -2.5641555e-09 -2.007403e-09 8.4536665e-09 -125.91854 0 2046161 -125.91854 -125.91854 1.0432083e-08 1.1346884e-09 1.032834e-08 1.9833221e-08 -125.91854 0 Loop time of 2.58351 on 1 procs for 812 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 = -125.917392705 -125.918537217 -125.918537217 Force two-norm initial, final = 0.6145 6.25141e-11 Force max component initial, final = 0.39951 4.88611e-11 Final line search alpha, max atom move = 1 4.88611e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0284 | 2.0284 | 2.0284 | 0.0 | 78.51 Neigh | 0.13889 | 0.13889 | 0.13889 | 0.0 | 5.38 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 4.71 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.017184 | 0.017184 | 0.017184 | 0.0 | 0.67 Other | | 0.277 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48728 ave 48728 max 48728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48728 Ave neighs/atom = 420.069 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 : 2046161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046161 -125.91663 -125.91663 3.7563006 -142.87928 143.83148 10.316701 -125.91663 0 2046200 -125.91673 -125.91673 -0.25020596 -0.41256372 -0.91623184 0.57817768 -125.91673 0 2046300 -125.91673 -125.91673 0.10582194 0.37826507 -0.19304386 0.13224462 -125.91673 0 2046400 -125.91673 -125.91673 0.11206757 0.19967825 0.11531137 0.021213092 -125.91673 0 2046500 -125.91673 -125.91673 0.044005154 -0.0042976659 0.12814908 0.00816405 -125.91673 0 2046600 -125.91673 -125.91673 -0.0048257685 -0.00026150068 -0.0086825053 -0.0055332994 -125.91673 0 2046700 -125.91673 -125.91673 -9.3137661e-05 -8.5856341e-05 -0.00014266688 -5.0889758e-05 -125.91673 0 2046800 -125.91673 -125.91673 -9.4117314e-06 -1.0516911e-05 -6.5107998e-06 -1.1207484e-05 -125.91673 0 2046900 -125.91673 -125.91673 -3.2359544e-08 2.6544293e-07 -3.9640926e-07 3.38877e-08 -125.91673 0 2046907 -125.91673 -125.91673 1.7102779e-07 2.3981715e-07 9.8784046e-08 1.7448217e-07 -125.91673 0 Loop time of 2.30207 on 1 procs for 746 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 = -125.916629666 -125.916729294 -125.916729294 Force two-norm initial, final = 0.500041 7.7541e-10 Force max component initial, final = 0.354271 5.90859e-10 Final line search alpha, max atom move = 1 5.90859e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9829 | 1.9829 | 1.9829 | 0.0 | 86.14 Neigh | 0.014109 | 0.014109 | 0.014109 | 0.0 | 0.61 Comm | 0.057188 | 0.057188 | 0.057188 | 0.0 | 2.48 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.2467 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48732 ave 48732 max 48732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48732 Ave neighs/atom = 420.103 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 : 2046907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046907 -125.92237 -125.92237 -11.187154 -1.9940559 -1.5253385 -30.042068 -125.92237 0 2047000 -125.9224 -125.9224 0.02627204 -0.061201345 0.1688931 -0.028875633 -125.9224 0 2047100 -125.9224 -125.9224 -0.082971046 -0.067698613 -0.177819 -0.0033955281 -125.9224 0 2047200 -125.9224 -125.9224 -0.026920676 -0.051044631 -0.034123542 0.0044061437 -125.9224 0 2047300 -125.9224 -125.9224 5.3251318e-06 0.0027266114 -0.0025929644 -0.00011767166 -125.9224 0 2047400 -125.9224 -125.9224 2.1074584e-06 8.4503334e-07 2.5238056e-06 2.9535362e-06 -125.9224 0 2047500 -125.9224 -125.9224 1.6756161e-08 9.2399292e-09 2.0000728e-08 2.1027826e-08 -125.9224 0 2047576 -125.9224 -125.9224 1.9372836e-09 4.8219034e-10 4.1685457e-09 1.1611147e-09 -125.9224 0 Loop time of 2.06883 on 1 procs for 669 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 = -125.922366641 -125.92240244 -125.92240244 Force two-norm initial, final = 0.0763097 1.18697e-11 Force max component initial, final = 0.0739971 1.02673e-11 Final line search alpha, max atom move = 1 1.02673e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 87.86 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 1.18 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 1.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.04 Other | | 0.1873 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 2047576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047576 -125.8961 -125.8961 52.548608 -134.47173 153.49275 138.6248 -125.8961 0 2047600 -125.89682 -125.89682 -3.1064159 0.3327443 -1.5357209 -8.116271 -125.89682 0 2047700 -125.89691 -125.89691 -2.0231246 -4.3890285 -0.81595633 -0.86438901 -125.89691 0 2047800 -125.89691 -125.89691 0.073486337 0.88994519 -0.60387216 -0.065614022 -125.89691 0 2047900 -125.89691 -125.89691 -0.17352024 -0.41024252 -0.22651854 0.11620032 -125.89691 0 2048000 -125.89691 -125.89691 -0.0029105785 -0.0046423855 0.00019620404 -0.0042855541 -125.89691 0 2048100 -125.89691 -125.89691 -0.00087339357 -0.0037616907 -0.0016878798 0.0028293898 -125.89691 0 2048200 -125.89691 -125.89691 -5.7820808e-05 -0.00045433909 0.00042654754 -0.00014567087 -125.89691 0 2048300 -125.89691 -125.89691 -0.00013861642 -0.0001007659 -0.00017236758 -0.00014271577 -125.89691 0 2048400 -125.89691 -125.89691 -4.1034435e-08 -3.087789e-08 -4.5913634e-08 -4.631178e-08 -125.89691 0 2048500 -125.89691 -125.89691 -4.634991e-09 -4.4342804e-09 -3.5025534e-09 -5.9681393e-09 -125.89691 0 2048584 -125.89691 -125.89691 -1.4749767e-09 -1.4349493e-09 -6.2810172e-10 -2.3618791e-09 -125.89691 0 Loop time of 3.14758 on 1 procs for 1008 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.896102852 -125.89691399 -125.89691399 Force two-norm initial, final = 0.613034 8.20958e-12 Force max component initial, final = 0.37806 5.81719e-12 Final line search alpha, max atom move = 1 5.81719e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6148 | 2.6148 | 2.6148 | 0.0 | 83.07 Neigh | 0.077162 | 0.077162 | 0.077162 | 0.0 | 2.45 Comm | 0.083141 | 0.083141 | 0.083141 | 0.0 | 2.64 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.04 Other | | 0.3709 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 2048584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048584 -125.85589 -125.85589 85.855872 -110.49357 147.39546 220.66573 -125.85589 0 2048600 -125.85741 -125.85741 21.702334 55.714446 -40.925298 50.317853 -125.85741 0 2048700 -125.85767 -125.85767 1.0044682 0.82979219 1.3922617 0.79135076 -125.85767 0 2048800 -125.8577 -125.8577 -0.28690714 -0.54937845 -0.12283942 -0.18850354 -125.8577 0 2048900 -125.8577 -125.8577 -0.22009645 -0.10229673 -0.36567397 -0.19231866 -125.8577 0 2049000 -125.8577 -125.8577 0.18303562 0.16659136 0.13417654 0.24833897 -125.8577 0 2049100 -125.8577 -125.8577 -0.010271758 -0.0079308568 -0.01093215 -0.011952266 -125.8577 0 2049200 -125.8577 -125.8577 -2.3179773e-05 -6.8405372e-05 -4.8615149e-05 4.7481201e-05 -125.8577 0 2049300 -125.8577 -125.8577 3.5863517e-09 -4.5822773e-09 5.4876161e-09 9.8537165e-09 -125.8577 0 2049400 -125.8577 -125.8577 -9.2112981e-09 -9.6488951e-09 5.6959457e-09 -2.3680945e-08 -125.8577 0 2049459 -125.8577 -125.8577 -7.4417204e-10 1.0503855e-11 -1.6291781e-09 -6.1384184e-10 -125.8577 0 Loop time of 2.80642 on 1 procs for 875 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.855889493 -125.857698632 -125.857698632 Force two-norm initial, final = 0.719405 4.77721e-12 Force max component initial, final = 0.543578 4.01339e-12 Final line search alpha, max atom move = 1 4.01339e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0967 | 2.0967 | 2.0967 | 0.0 | 74.71 Neigh | 0.27943 | 0.27943 | 0.27943 | 0.0 | 9.96 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 4.58 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.04 Other | | 0.3006 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48813 ave 48813 max 48813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48813 Ave neighs/atom = 420.802 Neighbor list builds = 120 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 : 2049459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049459 -125.8126 -125.8126 99.12484 -90.009817 133.83571 253.54863 -125.8126 0 2049500 -125.81466 -125.81466 4.2237265 2.0128241 3.9837138 6.6746415 -125.81466 0 2049600 -125.8148 -125.8148 -1.4490316 -0.3337758 -2.2754857 -1.7378333 -125.8148 0 2049700 -125.81481 -125.81481 -0.10860443 0.28305911 -0.43270247 -0.17616992 -125.81481 0 2049800 -125.81481 -125.81481 0.68026839 0.8383278 0.65288318 0.54959418 -125.81481 0 2049900 -125.81481 -125.81481 0.051531882 0.039097101 0.014674717 0.10082383 -125.81481 0 2050000 -125.81481 -125.81481 0.041723942 0.054509976 0.055764477 0.014897372 -125.81481 0 2050100 -125.81481 -125.81481 0.012824183 0.045593868 -0.0084033484 0.0012820306 -125.81481 0 2050200 -125.81481 -125.81481 -0.0053751771 0.0010960112 -0.0021266281 -0.015094914 -125.81481 0 2050300 -125.81481 -125.81481 -5.6600658e-06 5.2371044e-06 -1.8225448e-05 -3.9918543e-06 -125.81481 0 2050400 -125.81481 -125.81481 -5.2590217e-08 -2.3890028e-07 -8.9449974e-08 1.705796e-07 -125.81481 0 2050500 -125.81481 -125.81481 -9.2491628e-09 -1.4934038e-08 2.275893e-09 -1.5089344e-08 -125.81481 0 2050586 -125.81481 -125.81481 4.1179379e-10 2.0488488e-10 1.2538046e-09 -2.2330816e-10 -125.81481 0 Loop time of 3.50385 on 1 procs for 1127 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.812600868 -125.814805782 -125.814805782 Force two-norm initial, final = 0.753643 8.33513e-12 Force max component initial, final = 0.624706 3.08958e-12 Final line search alpha, max atom move = 1 3.08958e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7588 | 2.7588 | 2.7588 | 0.0 | 78.74 Neigh | 0.16863 | 0.16863 | 0.16863 | 0.0 | 4.81 Comm | 0.16313 | 0.16313 | 0.16313 | 0.0 | 4.66 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.04 Other | | 0.4117 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 2050586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050586 -125.77313 -125.77313 87.243827 -73.435307 108.77123 226.39556 -125.77313 0 2050600 -125.77462 -125.77462 -4.2005296 2.9223315 -7.2708259 -8.2530945 -125.77462 0 2050700 -125.77498 -125.77498 8.2507901 27.382795 -3.4366108 0.80618634 -125.77498 0 2050800 -125.77499 -125.77499 0.11620172 0.014721162 -0.39413935 0.72802336 -125.77499 0 2050900 -125.77499 -125.77499 -0.0011607005 -0.018278889 -0.050597802 0.06539459 -125.77499 0 2051000 -125.77499 -125.77499 0.01564454 0.095757372 0.0062994457 -0.055123198 -125.77499 0 2051100 -125.77499 -125.77499 0.00064942235 0.00012935827 0.0034639137 -0.0016450049 -125.77499 0 2051162 -125.77499 -125.77499 0.004934313 0.0053402812 0.0025728589 0.0068897989 -125.77499 0 Loop time of 1.88863 on 1 procs for 576 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 = -125.773131669 -125.774985791 -125.774985791 Force two-norm initial, final = 0.657923 2.62197e-05 Force max component initial, final = 0.557938 1.69788e-05 Final line search alpha, max atom move = 1 1.69788e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 77.68 Neigh | 0.15893 | 0.15893 | 0.15893 | 0.0 | 8.42 Comm | 0.053128 | 0.053128 | 0.053128 | 0.0 | 2.81 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.04 Other | | 0.2085 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 2051162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051162 -125.74108 -125.74108 72.726351 -53.482967 83.065233 188.59679 -125.74108 0 2051200 -125.74224 -125.74224 -37.76215 -36.122755 -40.772888 -36.390806 -125.74224 0 2051300 -125.74234 -125.74234 0.42531942 -0.051310926 1.3676467 -0.040377501 -125.74234 0 2051400 -125.74234 -125.74234 0.81571934 0.65648536 -0.77695631 2.567629 -125.74234 0 2051500 -125.74234 -125.74234 0.25519032 0.24203023 0.27909022 0.24445052 -125.74234 0 2051600 -125.74234 -125.74234 0.11575304 0.15272317 0.081228756 0.1133072 -125.74234 0 2051700 -125.74234 -125.74234 -6.9093352e-05 0.0053945122 -0.10729491 0.10169312 -125.74234 0 2051800 -125.74234 -125.74234 0.017837322 0.11703027 -0.013013499 -0.050504806 -125.74234 0 2051900 -125.74234 -125.74234 0.013403691 -0.008810321 0.013092926 0.035928468 -125.74234 0 2052000 -125.74234 -125.74234 -8.574341e-05 -0.00018031686 -0.0010629701 0.00098605676 -125.74234 0 2052100 -125.74234 -125.74234 0.00027917994 0.00033217291 0.00024752444 0.00025784248 -125.74234 0 2052200 -125.74234 -125.74234 -1.7983228e-05 1.6692606e-05 4.3715476e-05 -0.00011435777 -125.74234 0 2052300 -125.74234 -125.74234 3.3818456e-07 3.0613981e-07 9.7119191e-07 -2.6277803e-07 -125.74234 0 2052374 -125.74234 -125.74234 8.2296015e-10 -1.9826721e-10 4.2532802e-09 -1.5861325e-09 -125.74234 0 Loop time of 3.7543 on 1 procs for 1212 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.741084623 -125.742344251 -125.742344251 Force two-norm initial, final = 0.535501 1.98785e-11 Force max component initial, final = 0.464885 1.04856e-11 Final line search alpha, max atom move = 1 1.04856e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9852 | 2.9852 | 2.9852 | 0.0 | 79.51 Neigh | 0.16217 | 0.16217 | 0.16217 | 0.0 | 4.32 Comm | 0.13871 | 0.13871 | 0.13871 | 0.0 | 3.69 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.04 Other | | 0.4665 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 2052374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052374 -125.71853 -125.71853 50.550424 -34.302653 53.842338 132.11159 -125.71853 0 2052400 -125.71909 -125.71909 -2.7079637 -4.2104307 -5.5677448 1.6542845 -125.71909 0 2052500 -125.71916 -125.71916 -0.87388511 -0.50436735 -1.2102474 -0.90704057 -125.71916 0 2052600 -125.71916 -125.71916 -0.11877066 -0.56856126 -0.13558308 0.34783236 -125.71916 0 2052700 -125.71916 -125.71916 -0.09822908 0.0045025315 -0.27782356 -0.021366212 -125.71916 0 2052800 -125.71916 -125.71916 -0.00030754854 -0.0033652217 0.0013641009 0.0010784751 -125.71916 0 2052900 -125.71916 -125.71916 -1.2002649e-05 -2.1775275e-05 -4.2414562e-06 -9.9912146e-06 -125.71916 0 2053000 -125.71916 -125.71916 -5.7218084e-06 -3.7488677e-06 -9.8503689e-06 -3.5661888e-06 -125.71916 0 2053100 -125.71916 -125.71916 -9.5096535e-09 3.5644492e-08 -1.627697e-07 9.8596245e-08 -125.71916 0 2053112 -125.71916 -125.71916 -3.0110422e-07 -3.7694061e-07 -2.5246736e-07 -2.739047e-07 -125.71916 0 Loop time of 2.36242 on 1 procs for 738 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 = -125.718531321 -125.719162699 -125.719162699 Force two-norm initial, final = 0.369446 1.30765e-09 Force max component initial, final = 0.32571 9.29476e-10 Final line search alpha, max atom move = 1 9.29476e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9629 | 1.9629 | 1.9629 | 0.0 | 83.09 Neigh | 0.14341 | 0.14341 | 0.14341 | 0.0 | 6.07 Comm | 0.056749 | 0.056749 | 0.056749 | 0.0 | 2.40 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.04 Other | | 0.1983 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 2053112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053112 -125.70652 -125.70652 26.718296 -18.456326 27.99367 70.617544 -125.70652 0 2053200 -125.70671 -125.70671 -0.31059831 -0.072892239 -0.55491209 -0.30399061 -125.70671 0 2053300 -125.70671 -125.70671 0.27986779 0.71494016 0.19764188 -0.072978665 -125.70671 0 2053400 -125.70671 -125.70671 -0.21475373 -0.34515461 -0.23035179 -0.068754791 -125.70671 0 2053500 -125.70671 -125.70671 -0.02221124 0.1015584 0.0095867071 -0.17777883 -125.70671 0 2053600 -125.70671 -125.70671 -0.00034625558 0.00056517662 -0.00097484241 -0.00062910096 -125.70671 0 2053700 -125.70671 -125.70671 -7.6780952e-05 -0.00010582844 -0.0001193039 -5.2105183e-06 -125.70671 0 2053800 -125.70671 -125.70671 -2.9399724e-05 -3.8560357e-05 -1.7515772e-05 -3.2123042e-05 -125.70671 0 2053900 -125.70671 -125.70671 -2.8566369e-08 1.0973164e-07 -1.7162813e-07 -2.3802621e-08 -125.70671 0 2054000 -125.70671 -125.70671 -2.4135047e-08 -6.2254045e-09 -3.3292842e-08 -3.2886895e-08 -125.70671 0 2054015 -125.70671 -125.70671 -4.4994722e-10 -1.1789174e-10 -3.7436954e-11 -1.194513e-09 -125.70671 0 Loop time of 2.75659 on 1 procs for 903 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.706523604 -125.706707805 -125.706707805 Force two-norm initial, final = 0.196925 6.00897e-12 Force max component initial, final = 0.174124 2.94532e-12 Final line search alpha, max atom move = 1 2.94532e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2446 | 2.2446 | 2.2446 | 0.0 | 81.43 Neigh | 0.094838 | 0.094838 | 0.094838 | 0.0 | 3.44 Comm | 0.1638 | 0.1638 | 0.1638 | 0.0 | 5.94 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.04 Other | | 0.2521 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 2054015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054015 -125.70544 -125.70544 1.3633622 -5.2013134 2.3772466 6.9141534 -125.70544 0 2054100 -125.70544 -125.70544 0.094198222 0.12729278 0.037435479 0.11786641 -125.70544 0 2054200 -125.70544 -125.70544 0.11071593 0.10248787 0.19179546 0.037864455 -125.70544 0 2054300 -125.70544 -125.70544 0.044828299 -0.04357882 0.066952976 0.11111074 -125.70544 0 2054400 -125.70544 -125.70544 0.011508178 0.0082534034 0.00835615 0.01791498 -125.70544 0 Loop time of 1.20614 on 1 procs for 385 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 = -125.705436044 -125.705438282 -125.705438282 Force two-norm initial, final = 0.0225987 6.89038e-05 Force max component initial, final = 0.0170497 4.41765e-05 Final line search alpha, max atom move = 1 4.41765e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 83.56 Neigh | 0.0058403 | 0.0058403 | 0.0058403 | 0.0 | 0.48 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 1.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.04 Other | | 0.1701 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054400 -125.71525 -125.71525 -20.232054 13.844753 -20.874183 -53.666731 -125.71525 0 2054500 -125.71536 -125.71536 0.18215934 1.3748303 -1.9515737 1.1232214 -125.71536 0 2054600 -125.71536 -125.71536 0.19778219 0.42328752 0.30013924 -0.1300802 -125.71536 0 2054700 -125.71536 -125.71536 -0.1109196 0.023836209 -0.11511994 -0.24147507 -125.71536 0 2054800 -125.71536 -125.71536 4.6277944e-05 -0.00080076866 0.0002416226 0.00069797989 -125.71536 0 2054900 -125.71536 -125.71536 1.9869088e-06 2.6531535e-05 -3.3239094e-05 1.2668285e-05 -125.71536 0 2055000 -125.71536 -125.71536 2.0077626e-08 -4.2729958e-08 -1.0543788e-07 2.0840071e-07 -125.71536 0 2055100 -125.71536 -125.71536 3.4486725e-08 6.0627677e-08 1.571151e-08 2.7120988e-08 -125.71536 0 2055103 -125.71536 -125.71536 -1.2614911e-08 -4.1350307e-09 -2.1116004e-08 -1.25937e-08 -125.71536 0 Loop time of 2.16425 on 1 procs for 703 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.715253586 -125.715360935 -125.715360935 Force two-norm initial, final = 0.149122 6.2112e-11 Force max component initial, final = 0.132338 5.20679e-11 Final line search alpha, max atom move = 1 5.20679e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8156 | 1.8156 | 1.8156 | 0.0 | 83.89 Neigh | 0.085225 | 0.085225 | 0.085225 | 0.0 | 3.94 Comm | 0.052899 | 0.052899 | 0.052899 | 0.0 | 2.44 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.04 Other | | 0.2095 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 2055103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055103 -125.73569 -125.73569 -43.789718 29.1748 -45.686774 -114.85718 -125.73569 0 2055200 -125.73617 -125.73617 -6.1984264 4.1384051 -16.722399 -6.0112853 -125.73617 0 2055300 -125.73617 -125.73617 -0.019770766 -0.10551663 -0.0098158454 0.056020181 -125.73617 0 2055400 -125.73617 -125.73617 0.090800155 0.11361129 0.069180043 0.089609135 -125.73617 0 2055500 -125.73617 -125.73617 0.00058834991 -0.015964857 0.021153044 -0.0034231374 -125.73617 0 2055600 -125.73617 -125.73617 -4.7606156e-05 0.00055731179 0.00021307567 -0.00091320592 -125.73617 0 2055700 -125.73617 -125.73617 -4.9668624e-07 -1.9714486e-07 1.4005132e-09 -1.2943144e-06 -125.73617 0 2055800 -125.73617 -125.73617 3.2601447e-08 3.8548179e-08 4.0382602e-07 -3.4456986e-07 -125.73617 0 2055878 -125.73617 -125.73617 -1.1642549e-08 1.0552699e-09 -2.0312506e-08 -1.5670411e-08 -125.73617 0 Loop time of 2.45961 on 1 procs for 775 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.735688728 -125.736173316 -125.736173316 Force two-norm initial, final = 0.319477 6.75157e-11 Force max component initial, final = 0.283213 5.00814e-11 Final line search alpha, max atom move = 1 5.00814e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.934 | 1.934 | 1.934 | 0.0 | 78.63 Neigh | 0.11142 | 0.11142 | 0.11142 | 0.0 | 4.53 Comm | 0.077672 | 0.077672 | 0.077672 | 0.0 | 3.16 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.04 Other | | 0.3354 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 2055878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055878 -125.76592 -125.76592 -60.638146 47.766323 -67.693476 -161.98729 -125.76592 0 2055900 -125.76681 -125.76681 1.2700731 -10.060451 3.6128777 10.257793 -125.76681 0 2056000 -125.76695 -125.76695 -0.15557944 -0.098954792 -0.1026208 -0.26516273 -125.76695 0 2056100 -125.76695 -125.76695 -0.2524247 -0.69493154 0.21385898 -0.27620154 -125.76695 0 2056200 -125.76695 -125.76695 -0.064039079 -0.16305814 -0.0043594221 -0.02469968 -125.76695 0 2056300 -125.76695 -125.76695 0.0039633186 0.010294994 0.0056201312 -0.0040251695 -125.76695 0 2056400 -125.76695 -125.76695 0.0023333434 -0.00010318062 0.0033556658 0.0037475449 -125.76695 0 2056500 -125.76695 -125.76695 4.3564979e-05 -0.00028064505 -0.00070531279 0.0011166528 -125.76695 0 2056600 -125.76695 -125.76695 -9.6005825e-08 -3.7903581e-07 -1.2975359e-06 1.3885542e-06 -125.76695 0 2056645 -125.76695 -125.76695 -6.4679729e-08 -1.7367055e-05 1.8941922e-05 -1.7689067e-06 -125.76695 0 Loop time of 2.43881 on 1 procs for 767 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.765920962 -125.766947229 -125.766947229 Force two-norm initial, final = 0.457941 6.3566e-08 Force max component initial, final = 0.399379 4.66953e-08 Final line search alpha, max atom move = 1 4.66953e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9963 | 1.9963 | 1.9963 | 0.0 | 81.86 Neigh | 0.17253 | 0.17253 | 0.17253 | 0.0 | 7.07 Comm | 0.075259 | 0.075259 | 0.075259 | 0.0 | 3.09 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.04 Other | | 0.1935 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 2056645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056645 -125.804 -125.804 -76.231408 62.910958 -90.230538 -201.37465 -125.804 0 2056700 -125.80554 -125.80554 -0.22766831 3.8561909 -6.0226989 1.4835031 -125.80554 0 2056800 -125.80561 -125.80561 -0.55783642 0.58506703 -1.1429743 -1.1156019 -125.80561 0 2056900 -125.80561 -125.80561 0.26070013 0.037806769 0.61120353 0.1330901 -125.80561 0 2057000 -125.80562 -125.80562 0.022982495 0.0077642302 0.0097326798 0.051450575 -125.80562 0 2057100 -125.80562 -125.80562 -0.001128703 0.0026495568 -0.032908891 0.026873226 -125.80562 0 2057200 -125.80562 -125.80562 -0.00083324817 -0.0011156542 -0.00083843518 -0.00054565512 -125.80562 0 2057226 -125.80562 -125.80562 0.00013520891 -0.000122677 0.00076737243 -0.00023906869 -125.80562 0 Loop time of 1.96396 on 1 procs for 581 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.803999458 -125.80561511 -125.80561511 Force two-norm initial, final = 0.577185 2.30513e-06 Force max component initial, final = 0.496407 1.89137e-06 Final line search alpha, max atom move = 1 1.89137e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4708 | 1.4708 | 1.4708 | 0.0 | 74.89 Neigh | 0.18625 | 0.18625 | 0.18625 | 0.0 | 9.48 Comm | 0.087134 | 0.087134 | 0.087134 | 0.0 | 4.44 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.012937 | 0.012937 | 0.012937 | 0.0 | 0.66 Other | | 0.2067 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 93 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 : 2057226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057226 -125.84658 -125.84658 -87.026663 79.57873 -111.6541 -229.00462 -125.84658 0 2057300 -125.84856 -125.84856 -4.6435695 1.4200416 -3.8114175 -11.539333 -125.84856 0 2057400 -125.8486 -125.8486 -0.57676888 -1.777978 -0.39275233 0.44042369 -125.8486 0 2057500 -125.84861 -125.84861 0.79272272 -0.37787723 0.39245291 2.3635925 -125.84861 0 2057600 -125.84861 -125.84861 -0.13449752 -0.13781493 -0.088402987 -0.17727465 -125.84861 0 2057700 -125.84861 -125.84861 0.031973955 0.024490762 0.068300779 0.0031303239 -125.84861 0 2057800 -125.84861 -125.84861 1.8314056e-05 -4.6776047e-05 -0.00025012324 0.00035184146 -125.84861 0 2057900 -125.84861 -125.84861 0.00019844825 0.00026607143 0.0001611634 0.00016810993 -125.84861 0 2058000 -125.84861 -125.84861 1.0557803e-10 1.0927694e-08 7.2506249e-09 -1.7861584e-08 -125.84861 0 2058100 -125.84861 -125.84861 -8.4744271e-11 7.0174121e-11 -2.337158e-10 -9.0691133e-11 -125.84861 0 2058122 -125.84861 -125.84861 3.5836147e-10 3.3462954e-10 1.0088493e-10 6.3956995e-10 -125.84861 0 Loop time of 3.03121 on 1 procs for 896 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.846584436 -125.848610327 -125.848610327 Force two-norm initial, final = 0.670022 2.10729e-12 Force max component initial, final = 0.564402 1.57636e-12 Final line search alpha, max atom move = 1 1.57636e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3562 | 2.3562 | 2.3562 | 0.0 | 77.73 Neigh | 0.24576 | 0.24576 | 0.24576 | 0.0 | 8.11 Comm | 0.085753 | 0.085753 | 0.085753 | 0.0 | 2.83 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.04 Other | | 0.3422 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058122 -125.88803 -125.88803 -80.647605 99.369586 -130.37846 -210.93394 -125.88803 0 2058200 -125.88985 -125.88985 -0.50132318 -2.5738257 -4.0797673 5.1496234 -125.88985 0 2058300 -125.88988 -125.88988 1.0506513 -0.33583811 2.1013316 1.3864605 -125.88988 0 2058400 -125.88988 -125.88988 0.19126343 -0.48409261 -0.12767205 1.185555 -125.88988 0 2058500 -125.88988 -125.88988 -0.0080170105 0.040734654 -0.0048320621 -0.059953624 -125.88988 0 2058600 -125.88988 -125.88988 -0.0011002616 0.000314388 -0.00045837752 -0.0031567954 -125.88988 0 2058700 -125.88988 -125.88988 -3.5307038e-05 -7.7487965e-05 -2.1632479e-05 -6.8006693e-06 -125.88988 0 2058800 -125.88988 -125.88988 -3.0180629e-06 -1.8109763e-06 -3.7774998e-06 -3.4657125e-06 -125.88988 0 2058862 -125.88988 -125.88988 6.7668739e-08 8.478628e-06 -6.3302652e-06 -1.9453565e-06 -125.88988 0 Loop time of 2.5497 on 1 procs for 740 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.888031829 -125.889881657 -125.889881657 Force two-norm initial, final = 0.669447 2.7111e-08 Force max component initial, final = 0.519747 2.08829e-08 Final line search alpha, max atom move = 1 2.08829e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8803 | 1.8803 | 1.8803 | 0.0 | 73.75 Neigh | 0.25964 | 0.25964 | 0.25964 | 0.0 | 10.18 Comm | 0.09665 | 0.09665 | 0.09665 | 0.0 | 3.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.04 Other | | 0.3119 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058862 -125.91922 -125.91922 -58.87196 121.80221 -142.74111 -155.67698 -125.91922 0 2058900 -125.92019 -125.92019 2.2113027 4.4118369 0.21782644 2.0042448 -125.92019 0 2059000 -125.92027 -125.92027 -1.1538017 -1.8382431 0.59325232 -2.2164144 -125.92027 0 2059100 -125.92028 -125.92028 -0.92311708 -2.0611505 0.44791646 -1.1561173 -125.92028 0 2059200 -125.92028 -125.92028 -0.018334447 0.017142621 -0.055254652 -0.016891311 -125.92028 0 2059300 -125.92028 -125.92028 -0.025006255 -0.0055737866 -0.034821832 -0.034623146 -125.92028 0 2059400 -125.92028 -125.92028 2.8202836e-05 0.00018736041 -3.5202405e-05 -6.7549494e-05 -125.92028 0 2059500 -125.92028 -125.92028 1.0830087e-06 7.6731781e-07 1.0946894e-06 1.387019e-06 -125.92028 0 2059600 -125.92028 -125.92028 -2.0014149e-08 -2.6576748e-07 1.5756398e-07 4.8161061e-08 -125.92028 0 2059606 -125.92028 -125.92028 3.8426216e-07 7.2673372e-07 -2.5798259e-07 6.8403534e-07 -125.92028 0 Loop time of 2.4331 on 1 procs for 744 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.919224177 -125.920281112 -125.920281112 Force two-norm initial, final = 0.60744 2.54763e-09 Force max component initial, final = 0.383512 1.78959e-09 Final line search alpha, max atom move = 1 1.78959e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8514 | 1.8514 | 1.8514 | 0.0 | 76.09 Neigh | 0.17921 | 0.17921 | 0.17921 | 0.0 | 7.37 Comm | 0.091132 | 0.091132 | 0.091132 | 0.0 | 3.75 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.3102 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 2059606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059606 -125.92837 -125.92837 -16.098743 140.44972 -146.02982 -42.716135 -125.92837 0 2059700 -125.92853 -125.92853 -0.10705044 -0.25004627 -0.41301083 0.34190577 -125.92853 0 2059800 -125.92853 -125.92853 -0.0097602261 -0.044173244 0.046475929 -0.031583364 -125.92853 0 2059900 -125.92853 -125.92853 0.010876082 0.0083856688 0.016012217 0.00823036 -125.92853 0 2060000 -125.92853 -125.92853 -0.00031764875 -0.00098453717 -0.0039613984 0.0039929893 -125.92853 0 2060100 -125.92853 -125.92853 -3.077552e-07 -2.0922451e-06 9.5314408e-07 2.1583545e-07 -125.92853 0 2060200 -125.92853 -125.92853 -2.0651071e-06 -1.4706089e-06 -2.0094411e-06 -2.7152713e-06 -125.92853 0 2060300 -125.92853 -125.92853 -7.2149172e-09 1.5226319e-08 -2.0214924e-08 -1.6656147e-08 -125.92853 0 2060400 -125.92853 -125.92853 -6.9729492e-09 -3.7308198e-09 -5.676682e-09 -1.1511346e-08 -125.92853 0 2060421 -125.92853 -125.92853 3.5231446e-10 1.5204471e-09 -1.7065679e-10 -2.9284695e-10 -125.92853 0 Loop time of 2.55846 on 1 procs for 815 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.928365716 -125.928534949 -125.928534949 Force two-norm initial, final = 0.510641 5.19832e-12 Force max component initial, final = 0.359693 3.74389e-12 Final line search alpha, max atom move = 1 3.74389e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0068 | 2.0068 | 2.0068 | 0.0 | 78.44 Neigh | 0.14994 | 0.14994 | 0.14994 | 0.0 | 5.86 Comm | 0.087586 | 0.087586 | 0.087586 | 0.0 | 3.42 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.04 Other | | 0.3129 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 2060421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060421 -125.90426 -125.90426 48.080071 151.78858 -136.5824 129.03403 -125.90426 0 2060500 -125.90497 -125.90497 0.23934666 -1.0873509 1.9885559 -0.183165 -125.90497 0 2060600 -125.90498 -125.90498 -1.0413812 -0.7192778 -1.3358049 -1.0690608 -125.90498 0 2060700 -125.90498 -125.90498 -0.61501471 -1.0557601 -0.29856344 -0.49072063 -125.90498 0 2060800 -125.90498 -125.90498 0.63568349 0.40300311 0.92569114 0.57835621 -125.90498 0 2060900 -125.90498 -125.90498 -0.0027618553 0.0007591404 -0.0062564979 -0.0027882084 -125.90498 0 2061000 -125.90498 -125.90498 -0.00037023208 4.7521772e-05 -0.0011167291 -4.1488907e-05 -125.90498 0 2061097 -125.90498 -125.90498 -0.00029924002 0.00024406559 -0.00088638952 -0.00025539612 -125.90498 0 Loop time of 2.26262 on 1 procs for 676 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.904261291 -125.904980709 -125.904980709 Force two-norm initial, final = 0.599724 3.20766e-06 Force max component initial, final = 0.373863 2.18407e-06 Final line search alpha, max atom move = 1 2.18407e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.72 | 1.72 | 1.72 | 0.0 | 76.02 Neigh | 0.17781 | 0.17781 | 0.17781 | 0.0 | 7.86 Comm | 0.067434 | 0.067434 | 0.067434 | 0.0 | 2.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.04 Other | | 0.2964 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 2061097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061097 -125.84279 -125.84279 123.8151 150.72516 -114.01522 334.73537 -125.84279 0 2061100 -125.84315 -125.84315 72.688468 23.636544 34.635537 159.79332 -125.84315 0 2061200 -125.84682 -125.84682 -4.2573879 -3.2033425 -7.2898119 -2.2790092 -125.84682 0 2061300 -125.84684 -125.84684 0.90136009 -0.18709622 1.2170526 1.6741239 -125.84684 0 2061400 -125.84684 -125.84684 -0.084166614 0.0052311301 -0.1254148 -0.13231617 -125.84684 0 2061500 -125.84684 -125.84684 0.0028003384 0.0015219009 -0.00016114008 0.0070402544 -125.84684 0 2061600 -125.84684 -125.84684 -0.00012348153 -9.8889953e-05 -0.00014390712 -0.00012764754 -125.84684 0 2061690 -125.84684 -125.84684 -3.9599325e-05 -3.5158324e-05 -4.4610538e-05 -3.9029113e-05 -125.84684 0 Loop time of 1.97296 on 1 procs for 593 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 = -125.842788945 -125.846841808 -125.846841808 Force two-norm initial, final = 0.96686 1.70184e-07 Force max component initial, final = 0.824563 1.09947e-07 Final line search alpha, max atom move = 1 1.09947e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 74.90 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 8.71 Comm | 0.069929 | 0.069929 | 0.069929 | 0.0 | 3.54 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.2527 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48877 ave 48877 max 48877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48877 Ave neighs/atom = 421.353 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 : 2061690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061690 -125.75114 -125.75114 189.77838 129.42317 -86.134427 526.04638 -125.75114 0 2061700 -125.75798 -125.75798 -246.78629 -421.72441 -243.46449 -75.169966 -125.75798 0 2061800 -125.7604 -125.7604 0.93332633 0.66045406 0.63421267 1.5053123 -125.7604 0 2061900 -125.76041 -125.76041 -0.042985696 -0.2498454 0.002944153 0.11794416 -125.76041 0 2062000 -125.76041 -125.76041 -0.13268031 -0.08259585 -0.37859847 0.0631534 -125.76041 0 2062100 -125.76041 -125.76041 -0.25649812 -0.41932037 -0.23543573 -0.11473825 -125.76041 0 2062200 -125.76041 -125.76041 -0.069908514 -0.063122185 -0.089199323 -0.057404033 -125.76041 0 2062300 -125.76041 -125.76041 -0.095744022 -0.13925179 -0.056387656 -0.091592623 -125.76041 0 2062400 -125.76041 -125.76041 0.0060725174 0.0046286 0.006560749 0.0070282032 -125.76041 0 2062481 -125.76041 -125.76041 5.4989642e-07 8.8884212e-08 1.3229e-08 1.547576e-06 -125.76041 0 Loop time of 2.55049 on 1 procs for 791 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.75113999 -125.760413353 -125.760413353 Force two-norm initial, final = 1.38542 1.75295e-08 Force max component initial, final = 1.2962 3.8128e-09 Final line search alpha, max atom move = 0.5 1.9064e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9664 | 1.9664 | 1.9664 | 0.0 | 77.10 Neigh | 0.24992 | 0.24992 | 0.24992 | 0.0 | 9.80 Comm | 0.093679 | 0.093679 | 0.093679 | 0.0 | 3.67 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.016589 | 0.016589 | 0.016589 | 0.0 | 0.65 Other | | 0.2237 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48861 ave 48861 max 48861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48861 Ave neighs/atom = 421.216 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 : 2062481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062481 -125.64377 -125.64377 232.92533 97.39528 -58.257373 659.63807 -125.64377 0 2062500 -125.65553 -125.65553 -22.607372 -28.815897 -22.296039 -16.710179 -125.65553 0 2062600 -125.65746 -125.65746 -1.8317021 0.023381984 0.64919881 -6.1676871 -125.65746 0 2062700 -125.6575 -125.6575 -0.30649896 -0.27975103 -0.3189422 -0.32080366 -125.6575 0 2062800 -125.6575 -125.6575 -0.1899638 -0.13040266 -0.18280367 -0.25668508 -125.6575 0 2062900 -125.6575 -125.6575 -0.07445997 -0.11601876 0.011644526 -0.11900568 -125.6575 0 2063000 -125.65751 -125.65751 -0.036797181 0.045404784 -0.4429155 0.28711918 -125.65751 0 2063100 -125.65751 -125.65751 -0.050459832 -0.082625611 0.0028370462 -0.071590931 -125.65751 0 2063200 -125.65751 -125.65751 0.10693851 0.17177836 0.11271064 0.036326518 -125.65751 0 2063300 -125.65751 -125.65751 0.045138445 0.022548238 0.14875382 -0.035886719 -125.65751 0 2063400 -125.65751 -125.65751 0.0085287469 -0.027027543 0.0083575931 0.044256191 -125.65751 0 2063500 -125.65751 -125.65751 0.0087904576 0.011045877 0.007993 0.0073324964 -125.65751 0 2063600 -125.65751 -125.65751 -0.0014910377 -0.002867548 -0.0013867591 -0.00021880619 -125.65751 0 2063700 -125.65751 -125.65751 -7.8361527e-07 -9.7757042e-06 -1.1003747e-06 8.5252331e-06 -125.65751 0 2063800 -125.65751 -125.65751 -3.780094e-09 8.4621649e-11 7.1227167e-10 -1.2137175e-08 -125.65751 0 2063864 -125.65751 -125.65751 -7.1797382e-10 -6.4538288e-10 -1.146808e-10 -1.3938578e-09 -125.65751 0 Loop time of 4.57308 on 1 procs for 1383 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.643768027 -125.657505102 -125.657505102 Force two-norm initial, final = 1.69232 5.16547e-12 Force max component initial, final = 1.62611 3.43565e-12 Final line search alpha, max atom move = 1 3.43565e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5342 | 3.5342 | 3.5342 | 0.0 | 77.28 Neigh | 0.37612 | 0.37612 | 0.37612 | 0.0 | 8.22 Comm | 0.20011 | 0.20011 | 0.20011 | 0.0 | 4.38 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.04 Other | | 0.4605 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48803 ave 48803 max 48803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48803 Ave neighs/atom = 420.716 Neighbor list builds = 161 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063864 -125.53375 -125.53375 249.51596 62.101367 -36.134519 722.58102 -125.53375 0 2063900 -125.54836 -125.54836 31.553085 -16.688022 138.56952 -27.222238 -125.54836 0 2064000 -125.54959 -125.54959 2.5264612 0.96218015 0.38098465 6.2362188 -125.54959 0 2064100 -125.54966 -125.54966 1.5870497 1.7680596 1.8308604 1.1622291 -125.54966 0 2064200 -125.54966 -125.54966 -0.09335642 -0.093285953 -0.053507724 -0.13327558 -125.54966 0 2064300 -125.54966 -125.54966 0.057796121 0.11985162 -0.0021367597 0.055673502 -125.54966 0 2064400 -125.54966 -125.54966 -0.0041647328 -0.013414232 0.005694935 -0.0047749011 -125.54966 0 2064500 -125.54966 -125.54966 0.00066608902 -0.00039941806 -0.00066877827 0.0030664634 -125.54966 0 2064600 -125.54966 -125.54966 -0.00034333828 -0.00029532707 -0.00060448621 -0.00013020157 -125.54966 0 2064700 -125.54966 -125.54966 3.1095445e-08 2.6196579e-07 9.7549572e-07 -1.1441752e-06 -125.54966 0 2064800 -125.54966 -125.54966 -1.34744e-08 -9.1696876e-09 -8.8434127e-09 -2.2410101e-08 -125.54966 0 2064899 -125.54966 -125.54966 4.5630221e-11 2.8628371e-10 2.089934e-09 -2.239327e-09 -125.54966 0 Loop time of 3.34754 on 1 procs for 1035 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.533752645 -125.549658997 -125.549658997 Force two-norm initial, final = 1.83629 8.47892e-12 Force max component initial, final = 1.78227 5.52282e-12 Final line search alpha, max atom move = 1 5.52282e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7111 | 2.7111 | 2.7111 | 0.0 | 80.99 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 7.12 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 3.00 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.04 Other | | 0.2962 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 120 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 : 2064899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064899 -125.42989 -125.42989 242.51709 26.7445 -20.728693 721.53546 -125.42989 0 2064900 -125.4307 -125.4307 -142.38659 -170.06207 -177.33125 -79.766457 -125.4307 0 2065000 -125.44522 -125.44522 2.1963169 5.3046678 -3.2449033 4.5291863 -125.44522 0 2065100 -125.44531 -125.44531 -0.24745883 -0.31223233 -0.9840007 0.55385654 -125.44531 0 2065200 -125.44531 -125.44531 -0.46955505 -0.33634926 -0.38752204 -0.68479384 -125.44531 0 2065300 -125.44531 -125.44531 0.043971166 -0.11555315 0.012418856 0.23504779 -125.44531 0 2065400 -125.44531 -125.44531 0.0081136713 0.11005314 0.035120731 -0.12083286 -125.44531 0 2065500 -125.44531 -125.44531 -0.10254844 -0.10537409 -0.16574533 -0.036525908 -125.44531 0 2065600 -125.44531 -125.44531 0.0025795004 0.03118181 -0.075194695 0.051751387 -125.44531 0 2065700 -125.44531 -125.44531 0.0008555046 -0.0054217682 0.00088593616 0.0071023459 -125.44531 0 2065800 -125.44531 -125.44531 -0.017222233 -0.025564447 -0.016794045 -0.0093082075 -125.44531 0 2065872 -125.44531 -125.44531 -2.2439798e-06 -0.000400932 6.0879852e-05 0.00033332021 -125.44531 0 Loop time of 3.1831 on 1 procs for 973 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.429892966 -125.44531154 -125.44531154 Force two-norm initial, final = 1.82677 1.49438e-06 Force max component initial, final = 1.78082 9.90289e-07 Final line search alpha, max atom move = 1 9.90289e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4064 | 2.4064 | 2.4064 | 0.0 | 75.60 Neigh | 0.33208 | 0.33208 | 0.33208 | 0.0 | 10.43 Comm | 0.061598 | 0.061598 | 0.061598 | 0.0 | 1.94 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.04 Other | | 0.3816 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48743 ave 48743 max 48743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48743 Ave neighs/atom = 420.198 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065872 -125.33564 -125.33564 224.9511 2.7762476 -10.877066 682.95413 -125.33564 0 2065900 -125.34788 -125.34788 23.529549 -6.924965 -38.4111 115.92471 -125.34788 0 2066000 -125.34916 -125.34916 4.2972536 12.69903 -4.3252611 4.5179921 -125.34916 0 2066100 -125.34924 -125.34924 0.51949872 -0.65205445 3.942326 -1.7317753 -125.34924 0 2066200 -125.34924 -125.34924 -0.079774955 -0.16610593 0.28139724 -0.35461618 -125.34924 0 2066300 -125.34924 -125.34924 0.1052785 0.16871123 0.091800148 0.055324132 -125.34924 0 2066400 -125.34924 -125.34924 -0.077948557 -0.26409283 -0.082071989 0.11231915 -125.34924 0 2066500 -125.34924 -125.34924 -0.051537226 -0.087683496 0.064385118 -0.1313133 -125.34924 0 2066600 -125.34924 -125.34924 0.0017840961 -0.0027636397 -0.0042985386 0.012414467 -125.34924 0 2066700 -125.34924 -125.34924 -0.00096668998 -0.00074908411 0.00012811016 -0.002279096 -125.34924 0 2066800 -125.34924 -125.34924 0.00018898308 0.00010854888 0.001030828 -0.00057242764 -125.34924 0 2066900 -125.34924 -125.34924 9.5034895e-06 8.6355034e-06 7.8159585e-06 1.2059007e-05 -125.34924 0 2067000 -125.34924 -125.34924 -9.7078007e-09 2.7879108e-07 -2.1080883e-07 -9.710566e-08 -125.34924 0 2067018 -125.34924 -125.34924 -4.0946721e-09 4.4657987e-08 -4.3807775e-08 -1.3134228e-08 -125.34924 0 Loop time of 3.74615 on 1 procs for 1146 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.335638232 -125.34924418 -125.34924418 Force two-norm initial, final = 1.72717 1.97589e-10 Force max component initial, final = 1.68667 1.10371e-10 Final line search alpha, max atom move = 1 1.10371e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9263 | 2.9263 | 2.9263 | 0.0 | 78.11 Neigh | 0.32838 | 0.32838 | 0.32838 | 0.0 | 8.77 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 4.19 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.04 Other | | 0.3328 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48647 ave 48647 max 48647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48647 Ave neighs/atom = 419.371 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067018 -125.25258 -125.25258 204.55321 -6.62239 -4.142502 624.42453 -125.25258 0 2067100 -125.26366 -125.26366 -0.32526142 -9.5573346 -31.520359 40.101909 -125.26366 0 2067200 -125.26383 -125.26383 -1.2310903 -2.1823283 -1.1648052 -0.3461375 -125.26383 0 2067300 -125.26384 -125.26384 -0.21523599 -0.6088624 -0.191019 0.15417345 -125.26384 0 2067400 -125.26384 -125.26384 0.0095434687 0.19116031 -0.22910786 0.066577953 -125.26384 0 2067500 -125.26384 -125.26384 0.024485591 0.020498002 0.022603511 0.030355258 -125.26384 0 2067600 -125.26384 -125.26384 -0.0048144839 -0.021415597 -0.012233978 0.019206123 -125.26384 0 2067700 -125.26384 -125.26384 -0.0080607864 -0.0081365663 -0.0087182823 -0.0073275104 -125.26384 0 2067800 -125.26384 -125.26384 0.0022007706 0.0053835352 -0.003578148 0.0047969247 -125.26384 0 2067900 -125.26384 -125.26384 -0.0012392663 -0.0029553103 -0.0052753988 0.0045129103 -125.26384 0 2068000 -125.26384 -125.26384 -0.00014444549 -0.00013135956 -5.1787689e-05 -0.00025018924 -125.26384 0 2068100 -125.26384 -125.26384 -6.5653604e-07 -2.1367955e-05 -3.1670938e-05 5.1069285e-05 -125.26384 0 2068128 -125.26384 -125.26384 -2.4317591e-06 3.5796505e-05 3.7561914e-05 -8.0653697e-05 -125.26384 0 Loop time of 3.68169 on 1 procs for 1110 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.252578231 -125.263837052 -125.263837052 Force two-norm initial, final = 1.57855 2.37334e-07 Force max component initial, final = 1.54308 1.99307e-07 Final line search alpha, max atom move = 1 1.99307e-07 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9995 | 2.9995 | 2.9995 | 0.0 | 81.47 Neigh | 0.28099 | 0.28099 | 0.28099 | 0.0 | 7.63 Comm | 0.095476 | 0.095476 | 0.095476 | 0.0 | 2.59 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.04 Other | | 0.304 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48651 ave 48651 max 48651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48651 Ave neighs/atom = 419.405 Neighbor list builds = 141 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068128 -125.18114 -125.18114 178.12204 -17.347688 0.65191411 551.06189 -125.18114 0 2068200 -125.18973 -125.18973 3.5551136 6.6935158 3.4771566 0.4946685 -125.18973 0 2068300 -125.18991 -125.18991 -0.15380615 -0.30675039 -0.28063887 0.12597081 -125.18991 0 2068400 -125.18991 -125.18991 -0.18761643 -0.47316449 0.28588071 -0.37556552 -125.18991 0 2068500 -125.18991 -125.18991 -0.10489197 -0.075731981 -0.18859689 -0.050347032 -125.18991 0 2068600 -125.18991 -125.18991 0.00068138963 0.0032861444 -0.0014010147 0.00015903925 -125.18991 0 2068602 -125.18991 -125.18991 0.0048412998 -0.0020734675 0.01053159 0.0060657773 -125.18991 0 Loop time of 1.64059 on 1 procs for 474 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.181139126 -125.189912604 -125.189912604 Force two-norm initial, final = 1.39346 3.21247e-05 Force max component initial, final = 1.36259 2.60532e-05 Final line search alpha, max atom move = 1 2.60532e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2678 | 1.2678 | 1.2678 | 0.0 | 77.27 Neigh | 0.19986 | 0.19986 | 0.19986 | 0.0 | 12.18 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 3.71 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.03 Other | | 0.1114 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 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 : 2068602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068602 -125.1208 -125.1208 149.12082 -23.895791 0.22273653 471.03552 -125.1208 0 2068700 -125.12721 -125.12721 16.353454 40.318408 -2.0454926 10.787445 -125.12721 0 2068800 -125.12728 -125.12728 -2.8292129 0.49476215 -6.3909623 -2.5914385 -125.12728 0 2068900 -125.12728 -125.12728 0.27114582 -0.1598939 0.59132375 0.38200759 -125.12728 0 2069000 -125.12728 -125.12728 -0.035724345 -0.029634182 -0.035351742 -0.042187112 -125.12728 0 2069100 -125.12728 -125.12728 0.026766963 -0.00087192219 0.028189892 0.052982918 -125.12728 0 2069200 -125.12728 -125.12728 -0.00045914741 -0.00039911346 -0.00060671885 -0.00037160994 -125.12728 0 2069300 -125.12728 -125.12728 0.00019677215 0.00042487012 0.00023217899 -6.6732666e-05 -125.12728 0 2069400 -125.12728 -125.12728 6.2173458e-09 1.0039181e-08 3.8792897e-09 4.7335665e-09 -125.12728 0 2069465 -125.12728 -125.12728 8.5531592e-10 4.2581483e-10 1.3670951e-09 7.7303777e-10 -125.12728 0 Loop time of 2.85379 on 1 procs for 863 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.120797368 -125.127281696 -125.127281696 Force two-norm initial, final = 1.19211 1.12439e-11 Force max component initial, final = 1.16533 3.38355e-12 Final line search alpha, max atom move = 1 3.38355e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1565 | 2.1565 | 2.1565 | 0.0 | 75.57 Neigh | 0.27113 | 0.27113 | 0.27113 | 0.0 | 9.50 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 4.37 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.04 Other | | 0.3002 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069465 -125.07086 -125.07086 123.15733 -24.680662 1.0853455 393.06729 -125.07086 0 2069500 -125.07505 -125.07505 -39.705501 11.533269 -38.167222 -92.482551 -125.07505 0 2069600 -125.0754 -125.0754 -3.9528311 -7.471316 -1.4000281 -2.9871492 -125.0754 0 2069700 -125.07542 -125.07542 -0.33455424 -0.30119174 -0.43620341 -0.26626757 -125.07542 0 2069800 -125.07542 -125.07542 0.004744511 -0.0011135189 0.009034189 0.006312863 -125.07542 0 2069900 -125.07542 -125.07542 0.0054190385 0.0054258708 0.0049613566 0.005869888 -125.07542 0 2070000 -125.07542 -125.07542 -0.00010740858 -0.00023393726 -5.5301322e-05 -3.2987159e-05 -125.07542 0 2070100 -125.07542 -125.07542 -7.9411234e-06 -4.3965191e-06 -8.6581149e-06 -1.0768736e-05 -125.07542 0 2070200 -125.07542 -125.07542 -9.4462584e-07 -1.0787961e-05 8.5167332e-06 -5.6264998e-07 -125.07542 0 2070300 -125.07542 -125.07542 4.8484328e-08 1.8990795e-08 8.0816173e-08 4.5646016e-08 -125.07542 0 2070400 -125.07542 -125.07542 -1.7223045e-08 -1.4513452e-08 -2.6267e-08 -1.0888685e-08 -125.07542 0 2070442 -125.07542 -125.07542 9.9063533e-10 2.2622424e-09 1.6570329e-10 5.439603e-10 -125.07542 0 Loop time of 3.26428 on 1 procs for 977 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.070858483 -125.07542015 -125.07542015 Force two-norm initial, final = 0.995422 6.50671e-12 Force max component initial, final = 0.972887 5.60176e-12 Final line search alpha, max atom move = 1 5.60176e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4158 | 2.4158 | 2.4158 | 0.0 | 74.01 Neigh | 0.29728 | 0.29728 | 0.29728 | 0.0 | 9.11 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 4.69 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.016338 | 0.016338 | 0.016338 | 0.0 | 0.50 Other | | 0.3816 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070442 -125.03079 -125.03079 96.008893 -26.96976 -0.64016586 315.6366 -125.03079 0 2070500 -125.03369 -125.03369 5.3316626 3.5612273 15.222142 -2.7883811 -125.03369 0 2070600 -125.03377 -125.03377 -0.74890796 0.93932633 -2.163446 -1.0226042 -125.03377 0 2070700 -125.03378 -125.03378 0.053167027 -0.16524788 0.18526691 0.13948205 -125.03378 0 2070800 -125.03378 -125.03378 0.27853815 0.67473691 -0.59448802 0.75536555 -125.03378 0 2070900 -125.03378 -125.03378 0.04595632 0.072001083 -0.0010860043 0.066953882 -125.03378 0 2071000 -125.03378 -125.03378 0.009148769 -0.028035726 0.033668143 0.021813889 -125.03378 0 2071100 -125.03378 -125.03378 -0.0012192266 0.021164192 -0.0093292104 -0.015492661 -125.03378 0 2071200 -125.03378 -125.03378 -0.00042772498 -0.0028002264 2.6340786e-05 0.0014907107 -125.03378 0 2071300 -125.03378 -125.03378 2.8933447e-05 3.540292e-05 2.4795451e-05 2.660197e-05 -125.03378 0 2071303 -125.03378 -125.03378 0.0001363687 7.2521489e-05 0.00014335643 0.00019322817 -125.03378 0 Loop time of 2.9669 on 1 procs for 861 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 = -125.030787228 -125.033775964 -125.033775964 Force two-norm initial, final = 0.800702 6.24126e-07 Force max component initial, final = 0.781547 4.78453e-07 Final line search alpha, max atom move = 1 4.78453e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3203 | 2.3203 | 2.3203 | 0.0 | 78.21 Neigh | 0.22636 | 0.22636 | 0.22636 | 0.0 | 7.63 Comm | 0.14277 | 0.14277 | 0.14277 | 0.0 | 4.81 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.04 Other | | 0.2762 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071303 -125.00001 -125.00001 74.379528 -19.974788 -0.35432658 243.4677 -125.00001 0 2071400 -125.00178 -125.00178 -3.9168118 -2.8739434 -8.11653 -0.75996207 -125.00178 0 2071500 -125.00181 -125.00181 -0.39794234 -0.66487762 -0.011410444 -0.51753896 -125.00181 0 2071600 -125.00181 -125.00181 -0.13780393 -0.12695207 -0.19053005 -0.095929665 -125.00181 0 2071700 -125.00181 -125.00181 0.089910191 0.045868999 0.13790556 0.085956015 -125.00181 0 2071800 -125.00181 -125.00181 0.0204458 0.027348809 -0.013399283 0.047387875 -125.00181 0 2071900 -125.00181 -125.00181 0.00016882803 -0.00084175142 0.00054974803 0.00079848749 -125.00181 0 2071903 -125.00181 -125.00181 -0.00037788227 -0.0013690697 2.1596499e-05 0.00021382637 -125.00181 0 Loop time of 2.09589 on 1 procs for 600 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 = -125.000010198 -125.00180694 -125.00180694 Force two-norm initial, final = 0.617395 4.32322e-06 Force max component initial, final = 0.603045 3.39198e-06 Final line search alpha, max atom move = 1 3.39198e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 66.57 Neigh | 0.30477 | 0.30477 | 0.30477 | 0.0 | 14.54 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 5.44 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.281 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 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 : 2071903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071903 -124.97805 -124.97805 53.244946 -14.446605 2.0310133 172.15043 -124.97805 0 2072000 -124.97896 -124.97896 -3.1357446 -2.6761295 -1.100173 -5.6309312 -124.97896 0 2072100 -124.97897 -124.97897 -0.93830666 -1.2391551 -1.0753017 -0.50046314 -124.97897 0 2072200 -124.97897 -124.97897 0.013875755 0.092381665 -0.13131472 0.080560318 -124.97897 0 2072300 -124.97897 -124.97897 0.015795409 -0.016947697 0.054219829 0.010114095 -124.97897 0 2072400 -124.97897 -124.97897 0.10664027 0.10154406 0.21139825 0.0069785055 -124.97897 0 2072500 -124.97897 -124.97897 0.0062936915 0.044974351 0.0034434031 -0.02953668 -124.97897 0 2072600 -124.97897 -124.97897 0.0098434174 -0.036861527 -0.00021993869 0.066611718 -124.97897 0 2072700 -124.97897 -124.97897 -0.032937924 -0.032479874 -0.02239728 -0.043936617 -124.97897 0 2072800 -124.97897 -124.97897 0.00041076146 0.00073303831 0.0012264116 -0.00072716551 -124.97897 0 2072900 -124.97897 -124.97897 -0.00068875472 -0.00017055726 -0.0017695245 -0.00012618242 -124.97897 0 2073000 -124.97897 -124.97897 1.5597917e-06 -9.3907202e-06 -8.0888141e-06 2.2158909e-05 -124.97897 0 2073092 -124.97897 -124.97897 -2.1245498e-09 2.9800214e-09 8.648448e-08 -9.5838151e-08 -124.97897 0 Loop time of 3.68556 on 1 procs for 1189 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -124.978046504 -124.978971439 -124.978971439 Force two-norm initial, final = 0.436741 3.27278e-10 Force max component initial, final = 0.426508 2.37444e-10 Final line search alpha, max atom move = 1 2.37444e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0325 | 3.0325 | 3.0325 | 0.0 | 82.28 Neigh | 0.18557 | 0.18557 | 0.18557 | 0.0 | 5.04 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 3.76 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.04 Other | | 0.3273 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 2073092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073092 -124.96471 -124.96471 30.202847 -11.466287 0.3500255 101.7248 -124.96471 0 2073100 -124.96493 -124.96493 13.656825 27.249559 12.463383 1.2575343 -124.96493 0 2073200 -124.96505 -124.96505 0.27858762 0.20252706 0.12407173 0.50916408 -124.96505 0 2073300 -124.96505 -124.96505 -0.046144103 -0.0059199537 -0.080923286 -0.051589071 -124.96505 0 2073400 -124.96505 -124.96505 -0.01218092 -0.028193737 0.021980489 -0.030329513 -124.96505 0 2073500 -124.96505 -124.96505 0.00026539367 0.001117384 -0.0014393152 0.0011181122 -124.96505 0 2073542 -124.96505 -124.96505 6.2463745e-06 1.7152216e-05 2.4967991e-06 -9.0989149e-07 -124.96505 0 Loop time of 1.4385 on 1 procs for 450 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 = -124.964710039 -124.965048979 -124.965048979 Force two-norm initial, final = 0.25903 2.74059e-07 Force max component initial, final = 0.252074 5.20577e-08 Final line search alpha, max atom move = 1 5.20577e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 83.60 Neigh | 0.055127 | 0.055127 | 0.055127 | 0.0 | 3.83 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 3.02 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.04 Other | | 0.1366 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 2073542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073542 -124.95963 -124.95963 13.918459 0.0150317 0.46561078 41.274735 -124.95963 0 2073600 -124.95968 -124.95968 -0.70732065 -1.5285247 0.32503752 -0.91847473 -124.95968 0 2073700 -124.95968 -124.95968 0.22207833 0.93091433 -0.985542 0.72086266 -124.95968 0 2073800 -124.95968 -124.95968 -0.00042025382 -0.010906037 -0.0057182501 0.015363525 -124.95968 0 2073900 -124.95968 -124.95968 3.2988732e-05 -0.00021627109 0.00068752173 -0.00037228444 -124.95968 0 2074000 -124.95968 -124.95968 1.2400174e-05 1.8723448e-05 1.1750852e-05 6.7262225e-06 -124.95968 0 2074100 -124.95968 -124.95968 1.6972817e-06 2.909298e-06 2.0026308e-07 1.9822839e-06 -124.95968 0 2074200 -124.95968 -124.95968 -2.2475315e-10 -2.1555958e-10 1.5867189e-10 -6.1737176e-10 -124.95968 0 2074259 -124.95968 -124.95968 1.1226842e-10 7.3034811e-11 -7.8326935e-11 3.4209738e-10 -124.95968 0 Loop time of 2.15052 on 1 procs for 717 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 = -124.959630234 -124.959683088 -124.959683088 Force two-norm initial, final = 0.104257 1.72975e-12 Force max component initial, final = 0.10229 8.47813e-13 Final line search alpha, max atom move = 1 8.47813e-13 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.811 | 1.811 | 1.811 | 0.0 | 84.21 Neigh | 0.058136 | 0.058136 | 0.058136 | 0.0 | 2.70 Comm | 0.052388 | 0.052388 | 0.052388 | 0.0 | 2.44 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.228 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 2074259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074259 -124.96279 -124.96279 -8.7371525 0.48006777 -2.2932585 -24.398267 -124.96279 0 2074300 -124.96281 -124.96281 0.17919421 -1.8573869 3.0691046 -0.67413507 -124.96281 0 2074400 -124.96281 -124.96281 0.1705676 0.29218604 -0.01849427 0.23801104 -124.96281 0 2074500 -124.96281 -124.96281 -0.072000976 -0.18480049 -0.050549674 0.019347234 -124.96281 0 2074600 -124.96281 -124.96281 -0.18488962 -0.16928285 -0.17527163 -0.21011439 -124.96281 0 2074700 -124.96281 -124.96281 -0.022085192 -0.018294997 -0.029787735 -0.018172843 -124.96281 0 2074722 -124.96281 -124.96281 -0.0024427196 -0.0015905779 -0.0033664689 -0.0023711122 -124.96281 0 Loop time of 1.38326 on 1 procs for 463 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 = -124.962787462 -124.962805967 -124.962805967 Force two-norm initial, final = 0.0618666 1.35763e-05 Force max component initial, final = 0.0604683 8.3432e-06 Final line search alpha, max atom move = 1 8.3432e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 79.67 Neigh | 0.033444 | 0.033444 | 0.033444 | 0.0 | 2.42 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 3.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.04 Other | | 0.205 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 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 : 2074722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074722 -124.97423 -124.97423 -27.679073 6.903831 -3.7805017 -86.160549 -124.97423 0 2074800 -124.97446 -124.97446 -0.27242076 -0.030991204 -0.7416343 -0.044636777 -124.97446 0 2074900 -124.97447 -124.97447 -0.026683686 -0.16627234 0.048778586 0.037442698 -124.97447 0 2075000 -124.97447 -124.97447 0.0056539095 0.031684614 0.032304035 -0.04702692 -124.97447 0 2075100 -124.97447 -124.97447 -0.00043067526 -0.0019110251 0.00078407932 -0.00016507999 -124.97447 0 2075200 -124.97447 -124.97447 -3.1081777e-05 -7.7981025e-05 7.208061e-06 -2.2472368e-05 -124.97447 0 2075300 -124.97447 -124.97447 -1.2591081e-08 -1.733225e-07 1.3490519e-07 6.4406657e-10 -124.97447 0 2075400 -124.97447 -124.97447 -2.9793816e-09 -1.9747911e-09 -6.4576758e-09 -5.056779e-10 -124.97447 0 2075432 -124.97447 -124.97447 3.127775e-10 2.3032916e-10 -8.3865965e-11 7.918693e-10 -124.97447 0 Loop time of 2.1725 on 1 procs for 710 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 = -124.97422545 -124.974467795 -124.974467795 Force two-norm initial, final = 0.218588 2.95921e-12 Force max component initial, final = 0.213533 1.96249e-12 Final line search alpha, max atom move = 1 1.96249e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7235 | 1.7235 | 1.7235 | 0.0 | 79.33 Neigh | 0.11203 | 0.11203 | 0.11203 | 0.0 | 5.16 Comm | 0.064816 | 0.064816 | 0.064816 | 0.0 | 2.98 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.2711 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 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 : 2075432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075432 -124.99423 -124.99423 -43.594633 12.371396 -0.95047943 -142.20482 -124.99423 0 2075500 -124.99491 -124.99491 -0.86385161 -0.066971494 -0.66745762 -1.8571257 -124.99491 0 2075600 -124.99493 -124.99493 -1.1332216 -1.8438334 -1.7236089 0.16777744 -124.99493 0 2075700 -124.99493 -124.99493 -0.096006844 -0.20280452 -0.046446381 -0.038769626 -124.99493 0 2075800 -124.99493 -124.99493 -0.015253674 -0.058573126 -0.066265989 0.079078094 -124.99493 0 2075900 -124.99493 -124.99493 -5.1317704e-05 -0.003546993 0.0028880649 0.00050497498 -124.99493 0 2076000 -124.99493 -124.99493 -0.0001909319 0.00045301816 -0.00045053742 -0.00057527643 -124.99493 0 2076100 -124.99493 -124.99493 -2.743336e-07 -4.604041e-06 5.9522405e-06 -2.1712003e-06 -124.99493 0 2076200 -124.99493 -124.99493 -6.2369755e-08 -1.669158e-07 5.4177969e-08 -7.4371439e-08 -124.99493 0 2076297 -124.99493 -124.99493 -3.498695e-10 1.3701053e-09 -3.4808699e-09 1.061156e-09 -124.99493 0 Loop time of 1.72992 on 1 procs for 865 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 = -124.994225707 -124.994928873 -124.994928873 Force two-norm initial, final = 0.361097 1.57773e-11 Force max component initial, final = 0.352392 8.62454e-12 Final line search alpha, max atom move = 1 8.62454e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.402 | 1.402 | 1.402 | 0.0 | 81.04 Neigh | 0.072061 | 0.072061 | 0.072061 | 0.0 | 4.17 Comm | 0.061859 | 0.061859 | 0.061859 | 0.0 | 3.58 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1929 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 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 : 2076297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076297 -125.02302 -125.02302 -63.505503 15.988437 -1.1702546 -205.33469 -125.02302 0 2076300 -125.02314 -125.02314 16.095749 -54.775248 -24.966668 128.02916 -125.02314 0 2076400 -125.02445 -125.02445 -9.6146459 -11.049595 -10.59721 -7.1971327 -125.02445 0 2076500 -125.02447 -125.02447 -0.014170644 -0.040615788 -0.10168797 0.099791824 -125.02447 0 2076600 -125.02447 -125.02447 -0.17594508 -0.55922198 0.28870427 -0.25731753 -125.02447 0 2076700 -125.02447 -125.02447 -0.0029709331 -0.0032938541 -0.0029574414 -0.0026615039 -125.02447 0 2076774 -125.02447 -125.02447 0.00012247076 0.00030113209 -6.6814132e-05 0.00013309433 -125.02447 0 Loop time of 1.27626 on 1 procs for 477 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 = -125.023022102 -125.024470807 -125.024470807 Force two-norm initial, final = 0.52055 1.05416e-06 Force max component initial, final = 0.508749 7.4591e-07 Final line search alpha, max atom move = 1 7.4591e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85044 | 0.85044 | 0.85044 | 0.0 | 66.63 Neigh | 0.24927 | 0.24927 | 0.24927 | 0.0 | 19.53 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 8.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.04 Other | | 0.07137 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 134 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 : 2076774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076774 -125.06105 -125.06105 -81.454831 19.485803 0.32411994 -264.17441 -125.06105 0 2076800 -125.06314 -125.06314 -0.0019017001 -24.000412 27.526272 -3.5315643 -125.06314 0 2076900 -125.06348 -125.06348 -0.53624451 -0.4123183 -1.0993707 -0.097044511 -125.06348 0 2077000 -125.06349 -125.06349 0.018547515 0.11545203 -0.1106513 0.050841813 -125.06349 0 2077100 -125.06349 -125.06349 -0.098349937 0.0047047446 -0.25481064 -0.044943913 -125.06349 0 2077200 -125.06349 -125.06349 0.012837565 -0.014039157 0.063850541 -0.01129869 -125.06349 0 2077300 -125.06349 -125.06349 0.0021659122 0.019286478 -0.0025966517 -0.01019209 -125.06349 0 2077400 -125.06349 -125.06349 0.00065808989 -0.0001534094 0.00094164103 0.001186038 -125.06349 0 2077500 -125.06349 -125.06349 1.2996577e-06 -3.0194736e-06 4.4503658e-05 -3.7585211e-05 -125.06349 0 2077600 -125.06349 -125.06349 4.2134765e-08 5.614614e-08 4.806978e-08 2.2188376e-08 -125.06349 0 2077700 -125.06349 -125.06349 1.4520241e-08 2.9653971e-08 2.5084177e-09 1.1398334e-08 -125.06349 0 2077742 -125.06349 -125.06349 1.6486251e-08 2.0503151e-08 6.0644982e-09 2.2891104e-08 -125.06349 0 Loop time of 1.67087 on 1 procs for 968 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 = -125.061045228 -125.063494611 -125.063494611 Force two-norm initial, final = 0.669502 9.84272e-11 Force max component initial, final = 0.654377 5.67025e-11 Final line search alpha, max atom move = 1 5.67025e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 80.38 Neigh | 0.10524 | 0.10524 | 0.10524 | 0.0 | 6.30 Comm | 0.054176 | 0.054176 | 0.054176 | 0.0 | 3.24 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.06 Other | | 0.1671 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 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 : 2077742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077742 -125.10883 -125.10883 -99.598292 22.464328 0.23530341 -321.49451 -125.10883 0 2077800 -125.11235 -125.11235 0.69275094 -2.2596573 3.3336994 1.0042108 -125.11235 0 2077900 -125.11255 -125.11255 0.33593805 -0.25696367 0.9855751 0.27920273 -125.11255 0 2078000 -125.11255 -125.11255 0.9981403 -0.9420331 0.88217927 3.0542747 -125.11255 0 2078100 -125.11255 -125.11255 0.004139354 -0.0089338146 0.0024631037 0.018888773 -125.11255 0 2078200 -125.11255 -125.11255 0.0063756974 0.0024434492 0.015112113 0.0015715299 -125.11255 0 2078300 -125.11255 -125.11255 -0.005871214 -0.022802889 -0.0033817182 0.0085709647 -125.11255 0 2078400 -125.11255 -125.11255 0.003872009 0.0057798958 0.018625314 -0.012789182 -125.11255 0 2078500 -125.11255 -125.11255 0.00079682881 -0.01178815 0.0053614146 0.0088172215 -125.11255 0 2078600 -125.11255 -125.11255 -0.0011957217 -0.0018678708 0.0088941033 -0.010613398 -125.11255 0 2078700 -125.11255 -125.11255 1.6997152e-06 -1.3283879e-05 2.4952597e-05 -6.5695725e-06 -125.11255 0 2078795 -125.11255 -125.11255 -4.1351663e-08 -3.7071042e-08 -4.2636432e-08 -4.4347517e-08 -125.11255 0 Loop time of 1.90504 on 1 procs for 1053 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 = -125.108825883 -125.112547394 -125.112547394 Force two-norm initial, final = 0.814631 2.25221e-10 Force max component initial, final = 0.796119 1.09818e-10 Final line search alpha, max atom move = 1 1.09818e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 78.62 Neigh | 0.11446 | 0.11446 | 0.11446 | 0.0 | 6.01 Comm | 0.057283 | 0.057283 | 0.057283 | 0.0 | 3.01 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.06 Other | | 0.2342 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078795 -125.167 -125.167 -118.78502 21.743455 0.67955777 -378.77809 -125.167 0 2078800 -125.17037 -125.17037 -149.9884 -83.480189 -86.410353 -280.07467 -125.17037 0 2078900 -125.17217 -125.17217 -13.696251 -18.169633 0.24309675 -23.162217 -125.17217 0 2079000 -125.17228 -125.17228 -0.69797364 0.41322533 -0.92116582 -1.5859804 -125.17228 0 2079100 -125.17228 -125.17228 0.17829516 0.29291384 0.17533401 0.06663763 -125.17228 0 2079200 -125.17228 -125.17228 0.19661415 0.24173688 0.10693839 0.24116718 -125.17228 0 2079300 -125.17228 -125.17228 -0.0021354954 -0.0076624123 -0.0032940477 0.0045499737 -125.17228 0 2079400 -125.17228 -125.17228 -2.3238428e-05 -1.7929193e-05 -6.5952935e-05 1.4166845e-05 -125.17228 0 2079500 -125.17228 -125.17228 -4.7751546e-08 -5.4955649e-08 -4.2845737e-08 -4.5453252e-08 -125.17228 0 2079600 -125.17228 -125.17228 2.358013e-08 1.0473499e-09 3.4566331e-08 3.5126709e-08 -125.17228 0 2079627 -125.17228 -125.17228 5.7978913e-09 7.7252812e-09 -1.516788e-08 2.4836272e-08 -125.17228 0 Loop time of 1.81966 on 1 procs for 832 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 = -125.167002249 -125.17228317 -125.17228317 Force two-norm initial, final = 0.959033 7.52834e-11 Force max component initial, final = 0.937615 6.14791e-11 Final line search alpha, max atom move = 1 6.14791e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3036 | 1.3036 | 1.3036 | 0.0 | 71.64 Neigh | 0.29716 | 0.29716 | 0.29716 | 0.0 | 16.33 Comm | 0.071919 | 0.071919 | 0.071919 | 0.0 | 3.95 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.1459 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079627 -125.23604 -125.23604 -139.49197 16.111034 0.3601907 -434.94714 -125.23604 0 2079700 -125.24288 -125.24288 -14.304423 -1.0811618 -36.97513 -4.8569785 -125.24288 0 2079800 -125.24314 -125.24314 0.96795225 0.91358471 0.7928701 1.1974019 -125.24314 0 2079900 -125.24315 -125.24315 0.64081926 1.7439101 -0.56472079 0.74326851 -125.24315 0 2080000 -125.24315 -125.24315 0.03956696 0.36057362 -0.31621952 0.074346783 -125.24315 0 2080100 -125.24315 -125.24315 0.072047907 0.01642601 0.16952645 0.030191264 -125.24315 0 2080200 -125.24315 -125.24315 0.12094399 0.25461926 -0.0089805795 0.1171933 -125.24315 0 2080300 -125.24315 -125.24315 -0.0073057801 -0.068711192 -0.036763321 0.083557172 -125.24315 0 2080400 -125.24315 -125.24315 -0.0025850983 -0.0099465059 -0.016142425 0.018333636 -125.24315 0 2080500 -125.24315 -125.24315 -0.0052820745 -0.0045895209 -0.0035907621 -0.0076659405 -125.24315 0 2080557 -125.24315 -125.24315 -0.0020285094 -0.0035135115 -0.0033909441 0.00081892756 -125.24315 0 Loop time of 1.78295 on 1 procs for 930 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 = -125.236037096 -125.24314962 -125.24314962 Force two-norm initial, final = 1.10015 1.2373e-05 Force max component initial, final = 1.07618 8.68837e-06 Final line search alpha, max atom move = 1 8.68837e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3719 | 1.3719 | 1.3719 | 0.0 | 76.95 Neigh | 0.1667 | 0.1667 | 0.1667 | 0.0 | 9.35 Comm | 0.056621 | 0.056621 | 0.056621 | 0.0 | 3.18 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.06 Other | | 0.1864 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080557 -125.31628 -125.31628 -160.08808 8.6692892 1.4099741 -490.34351 -125.31628 0 2080600 -125.32495 -125.32495 5.6072344 11.723232 0.27522413 4.8232475 -125.32495 0 2080700 -125.32542 -125.32542 -1.3948463 -0.11986666 -1.7333735 -2.3312986 -125.32542 0 2080800 -125.32543 -125.32543 1.1793755 1.026623 0.30462397 2.2068795 -125.32543 0 2080900 -125.32543 -125.32543 -0.1987079 -0.0024625856 -0.024647688 -0.56901342 -125.32543 0 2081000 -125.32543 -125.32543 -0.075119258 -0.37900034 -0.12553657 0.27917914 -125.32543 0 2081100 -125.32543 -125.32543 -0.0019826976 -0.0050885376 -0.0013735074 0.00051395231 -125.32543 0 2081200 -125.32543 -125.32543 -0.012172979 -0.01654583 0.0080916081 -0.028064715 -125.32543 0 2081300 -125.32543 -125.32543 -0.0015722537 -0.002457065 -0.0043388806 0.0020791844 -125.32543 0 2081400 -125.32543 -125.32543 -2.097755e-07 -2.2857969e-07 -2.2353061e-07 -1.7721621e-07 -125.32543 0 2081500 -125.32543 -125.32543 -2.3675339e-09 1.0536516e-09 -1.7307369e-08 9.1511163e-09 -125.32543 0 2081552 -125.32543 -125.32543 -2.1424447e-10 -1.3910461e-09 5.9072031e-10 1.5759242e-10 -125.32543 0 Loop time of 2.23674 on 1 procs for 995 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 = -125.316283171 -125.325431045 -125.325431045 Force two-norm initial, final = 1.23927 3.88474e-12 Force max component initial, final = 1.21262 3.43781e-12 Final line search alpha, max atom move = 1 3.43781e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7087 | 1.7087 | 1.7087 | 0.0 | 76.39 Neigh | 0.23306 | 0.23306 | 0.23306 | 0.0 | 10.42 Comm | 0.096141 | 0.096141 | 0.096141 | 0.0 | 4.30 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.05 Other | | 0.1974 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48639 ave 48639 max 48639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48639 Ave neighs/atom = 419.302 Neighbor list builds = 123 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 : 2081552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081552 -125.40751 -125.40751 -176.61272 -3.8362189 4.9770026 -530.97894 -125.40751 0 2081600 -125.418 -125.418 -3.7967851 -2.4648694 -6.0260376 -2.8994483 -125.418 0 2081700 -125.41861 -125.41861 -3.4129521 5.8629268 -8.4772266 -7.6245565 -125.41861 0 2081800 -125.41862 -125.41862 -0.14025745 0.091243564 -0.29344142 -0.21857451 -125.41862 0 2081900 -125.41862 -125.41862 -0.48429175 -0.52166799 -0.45580092 -0.47540634 -125.41862 0 2082000 -125.41862 -125.41862 0.18115355 0.14126092 0.16065862 0.24154112 -125.41862 0 2082100 -125.41862 -125.41862 0.0034702648 -0.003746108 0.011985014 0.0021718884 -125.41862 0 2082200 -125.41862 -125.41862 2.3373591e-05 2.2267441e-05 4.6319483e-05 1.5338467e-06 -125.41862 0 2082300 -125.41862 -125.41862 -1.0921895e-07 -1.5084838e-07 -1.2386837e-07 -5.2940106e-08 -125.41862 0 2082373 -125.41862 -125.41862 -3.1663592e-09 -5.274069e-09 -5.8188708e-09 1.5938624e-09 -125.41862 0 Loop time of 2.32264 on 1 procs for 821 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.407511951 -125.418620432 -125.418620432 Force two-norm initial, final = 1.3423 3.48156e-11 Force max component initial, final = 1.31236 1.43739e-11 Final line search alpha, max atom move = 1 1.43739e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7834 | 1.7834 | 1.7834 | 0.0 | 76.78 Neigh | 0.19677 | 0.19677 | 0.19677 | 0.0 | 8.47 Comm | 0.093562 | 0.093562 | 0.093562 | 0.0 | 4.03 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.04 Other | | 0.2479 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48655 ave 48655 max 48655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48655 Ave neighs/atom = 419.44 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082373 -125.5082 -125.5082 -188.2205 -17.609099 12.985375 -560.03778 -125.5082 0 2082400 -125.51981 -125.51981 -12.043378 27.240462 109.6925 -173.0631 -125.51981 0 2082500 -125.52084 -125.52084 1.1059845 2.0953948 0.98562392 0.23693472 -125.52084 0 2082600 -125.52089 -125.52089 -1.1874312 -1.8022573 -1.359229 -0.40080735 -125.52089 0 2082700 -125.52089 -125.52089 0.55877042 0.7308483 -0.34437441 1.2898374 -125.52089 0 2082800 -125.52089 -125.52089 0.042479873 0.15563825 0.12027301 -0.14847164 -125.52089 0 2082900 -125.52089 -125.52089 0.018324534 -0.056542943 0.022465388 0.089051157 -125.52089 0 2083000 -125.52089 -125.52089 -0.0072231193 -0.033234741 0.039996178 -0.028430795 -125.52089 0 2083100 -125.52089 -125.52089 -0.063705059 -0.040505957 -0.060958181 -0.089651041 -125.52089 0 2083200 -125.52089 -125.52089 -0.00047949348 -0.00041338184 -0.00036232265 -0.00066277597 -125.52089 0 2083300 -125.52089 -125.52089 -1.9568937e-07 -2.9006392e-08 -9.0392739e-06 8.4812122e-06 -125.52089 0 2083332 -125.52089 -125.52089 9.6322688e-09 2.2512346e-06 -3.6322637e-06 1.4099259e-06 -125.52089 0 Loop time of 2.3133 on 1 procs for 959 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.508196684 -125.520888207 -125.520888207 Force two-norm initial, final = 1.41696 1.13214e-08 Force max component initial, final = 1.38333 8.96671e-09 Final line search alpha, max atom move = 1 8.96671e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 70.41 Neigh | 0.33244 | 0.33244 | 0.33244 | 0.0 | 14.37 Comm | 0.081639 | 0.081639 | 0.081639 | 0.0 | 3.53 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.04 Other | | 0.2691 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48635 ave 48635 max 48635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48635 Ave neighs/atom = 419.267 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083332 -125.61469 -125.61469 -194.41032 -39.461523 23.665477 -567.43491 -125.61469 0 2083400 -125.62766 -125.62766 -24.809272 -27.650959 -57.148014 10.371157 -125.62766 0 2083500 -125.62803 -125.62803 -11.15964 -18.007577 -10.277702 -5.1936402 -125.62803 0 2083600 -125.62804 -125.62804 -0.091259691 -0.096761507 -0.22735938 0.050341815 -125.62804 0 2083700 -125.62804 -125.62804 1.0334908 1.3167332 1.160937 0.62280226 -125.62804 0 2083800 -125.62804 -125.62804 -0.025747589 0.056282426 0.0064755535 -0.14000075 -125.62804 0 2083900 -125.62804 -125.62804 0.035280109 0.017618896 -0.0079029431 0.096124373 -125.62804 0 2084000 -125.62804 -125.62804 0.042494192 0.067937154 0.051878475 0.0076669475 -125.62804 0 2084100 -125.62804 -125.62804 0.00014805986 0.00075155726 -0.0020164923 0.0017091146 -125.62804 0 2084200 -125.62804 -125.62804 -0.00017790763 6.3872944e-05 0.00028754501 -0.00088514085 -125.62804 0 2084300 -125.62804 -125.62804 -2.1427637e-05 -0.00028966846 0.00014983913 7.5546415e-05 -125.62804 0 2084325 -125.62804 -125.62804 7.3778549e-06 2.662743e-06 1.1688483e-05 7.7823393e-06 -125.62804 0 Loop time of 1.83972 on 1 procs for 993 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 = -125.614689612 -125.628039723 -125.628039723 Force two-norm initial, final = 1.43939 3.89099e-08 Force max component initial, final = 1.40071 2.88354e-08 Final line search alpha, max atom move = 1 2.88354e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3674 | 1.3674 | 1.3674 | 0.0 | 74.33 Neigh | 0.15486 | 0.15486 | 0.15486 | 0.0 | 8.42 Comm | 0.073163 | 0.073163 | 0.073163 | 0.0 | 3.98 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.06 Other | | 0.2428 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48701 ave 48701 max 48701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48701 Ave neighs/atom = 419.836 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2084325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084325 -125.72043 -125.72043 -189.00774 -66.669464 40.088637 -540.44238 -125.72043 0 2084400 -125.7324 -125.7324 2.6492903 0.92545043 37.547915 -30.525495 -125.7324 0 2084500 -125.73277 -125.73277 -0.20567442 -0.3285101 -0.30360333 0.015090174 -125.73277 0 2084600 -125.73277 -125.73277 -0.95965031 -0.18790182 -2.2499364 -0.44111271 -125.73277 0 2084700 -125.73278 -125.73278 -0.38602421 -0.17928704 -0.43165329 -0.54713229 -125.73278 0 2084800 -125.73278 -125.73278 -0.049355578 -0.0091984823 -0.025256013 -0.11361224 -125.73278 0 2084900 -125.73278 -125.73278 0.10685894 0.13131956 -0.040084309 0.22934157 -125.73278 0 2085000 -125.73278 -125.73278 0.029487651 0.023959788 0.024379083 0.040124083 -125.73278 0 2085100 -125.73278 -125.73278 0.020175177 0.045306371 0.038782469 -0.02356331 -125.73278 0 2085200 -125.73278 -125.73278 0.0045077304 0.0033543519 0.0083111436 0.0018576958 -125.73278 0 2085300 -125.73278 -125.73278 0.0074729029 0.0075679941 0.0088268931 0.0060238213 -125.73278 0 2085400 -125.73278 -125.73278 -0.00011032463 -6.2540276e-05 -9.4338531e-05 -0.00017409508 -125.73278 0 2085500 -125.73278 -125.73278 2.0723354e-06 1.387393e-07 -1.9251848e-06 8.0034517e-06 -125.73278 0 2085566 -125.73278 -125.73278 4.6554546e-09 2.4545271e-09 2.1787247e-09 9.333112e-09 -125.73278 0 Loop time of 2.74214 on 1 procs for 1241 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 = -125.720434619 -125.732775736 -125.732775736 Force two-norm initial, final = 1.38039 2.81249e-11 Force max component initial, final = 1.33323 2.30267e-11 Final line search alpha, max atom move = 1 2.30267e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0197 | 2.0197 | 2.0197 | 0.0 | 73.65 Neigh | 0.2759 | 0.2759 | 0.2759 | 0.0 | 10.06 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 5.28 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.05 Other | | 0.3002 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48797 ave 48797 max 48797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48797 Ave neighs/atom = 420.664 Neighbor list builds = 186 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085566 -125.81495 -125.81495 -169.49285 -97.771385 62.628266 -473.33542 -125.81495 0 2085600 -125.82357 -125.82357 2.6287073 -0.80480482 9.4922927 -0.80136608 -125.82357 0 2085700 -125.82422 -125.82422 2.8225593 -6.5536801 12.599896 2.4214625 -125.82422 0 2085800 -125.82424 -125.82424 0.091476988 0.39436482 -1.3537528 1.233819 -125.82424 0 2085900 -125.82424 -125.82424 -0.050393381 0.026328842 -0.097895477 -0.079613508 -125.82424 0 2086000 -125.82424 -125.82424 0.0025764711 -3.1129227e-05 0.003803897 0.0039566455 -125.82424 0 2086100 -125.82424 -125.82424 -0.0053564645 -0.0044727303 -0.0018547642 -0.0097418992 -125.82424 0 2086140 -125.82424 -125.82424 -0.011783715 -0.0067279929 -0.034343042 0.0057198917 -125.82424 0 Loop time of 1.93788 on 1 procs for 574 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 = -125.814946737 -125.824239398 -125.824239398 Force two-norm initial, final = 1.23042 9.3143e-05 Force max component initial, final = 1.167 8.4621e-05 Final line search alpha, max atom move = 1 8.4621e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 70.91 Neigh | 0.28813 | 0.28813 | 0.28813 | 0.0 | 14.87 Comm | 0.08116 | 0.08116 | 0.08116 | 0.0 | 4.19 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.03 Other | | 0.1936 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086140 -125.88556 -125.88556 -127.77312 -133.47203 91.636771 -341.4841 -125.88556 0 2086200 -125.89019 -125.89019 -4.6371282 -11.33691 4.7302106 -7.3046854 -125.89019 0 2086300 -125.89039 -125.89039 -7.221078 -4.522691 -15.742768 -1.3977754 -125.89039 0 2086400 -125.8904 -125.8904 -0.087755108 -0.084320656 -0.010795897 -0.16814877 -125.8904 0 2086500 -125.8904 -125.8904 -0.12771819 -0.14780387 -0.14330807 -0.092042618 -125.8904 0 2086600 -125.8904 -125.8904 0.00024041703 -0.025924289 0.029350588 -0.0027050487 -125.8904 0 2086700 -125.8904 -125.8904 -0.0002765844 3.0758058e-05 -0.0011048329 0.00024432169 -125.8904 0 2086800 -125.8904 -125.8904 0.0010879296 -8.3159692e-06 0.0013291982 0.0019429066 -125.8904 0 2086900 -125.8904 -125.8904 1.1926325e-06 -1.3129084e-05 2.1030683e-05 -4.3237009e-06 -125.8904 0 2087000 -125.8904 -125.8904 1.9716054e-09 1.496865e-09 1.2600568e-09 3.1578943e-09 -125.8904 0 2087079 -125.8904 -125.8904 9.5654634e-10 3.1080222e-09 -3.7442611e-10 1.3604293e-10 -125.8904 0 Loop time of 2.71873 on 1 procs for 939 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 = -125.885555781 -125.890399922 -125.890399922 Force two-norm initial, final = 0.951453 9.23034e-12 Force max component initial, final = 0.841508 7.65724e-12 Final line search alpha, max atom move = 1 7.65724e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1145 | 2.1145 | 2.1145 | 0.0 | 77.78 Neigh | 0.28245 | 0.28245 | 0.28245 | 0.0 | 10.39 Comm | 0.087731 | 0.087731 | 0.087731 | 0.0 | 3.23 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.04 Other | | 0.2327 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087079 -125.92175 -125.92175 -62.35824 -141.72667 122.83505 -168.18309 -125.92175 0 2087100 -125.92281 -125.92281 22.979977 31.309417 15.199547 22.430966 -125.92281 0 2087200 -125.92297 -125.92297 -2.8360473 -2.9556978 -3.6011511 -1.951293 -125.92297 0 2087300 -125.92298 -125.92298 0.14701587 0.16990474 0.42406843 -0.15292556 -125.92298 0 2087400 -125.92298 -125.92298 0.042612994 0.06063836 0.048176831 0.019023792 -125.92298 0 2087500 -125.92298 -125.92298 0.010350268 -0.012034208 -0.010644023 0.053729035 -125.92298 0 2087600 -125.92298 -125.92298 -1.6160061e-06 8.2889769e-06 1.8244748e-05 -3.1381743e-05 -125.92298 0 2087700 -125.92298 -125.92298 -2.4965782e-07 3.6551218e-06 9.9149698e-08 -4.503245e-06 -125.92298 0 2087800 -125.92298 -125.92298 -5.1635873e-08 -5.6326983e-08 -4.2516002e-08 -5.6064633e-08 -125.92298 0 2087838 -125.92298 -125.92298 -7.0506165e-09 -6.4808865e-09 -9.2604199e-09 -5.4105431e-09 -125.92298 0 Loop time of 1.16534 on 1 procs for 759 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 = -125.921747909 -125.922978347 -125.922978347 Force two-norm initial, final = 0.628268 3.18833e-11 Force max component initial, final = 0.414307 2.28027e-11 Final line search alpha, max atom move = 1 2.28027e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93811 | 0.93811 | 0.93811 | 0.0 | 80.50 Neigh | 0.068259 | 0.068259 | 0.068259 | 0.0 | 5.86 Comm | 0.042276 | 0.042276 | 0.042276 | 0.0 | 3.63 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.07 Other | | 0.1156 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 2087838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087838 -125.92213 -125.92213 1.7284786 -144.59317 145.34422 4.4343923 -125.92213 0 2087900 -125.92223 -125.92223 -0.0055137344 -0.01886289 -0.016649096 0.018970782 -125.92223 0 2088000 -125.92223 -125.92223 -0.003089753 -0.014948833 -0.011037844 0.016717418 -125.92223 0 2088100 -125.92223 -125.92223 -0.0031742255 -0.0020305665 -0.0042044329 -0.0032876769 -125.92223 0 2088200 -125.92223 -125.92223 6.4238368e-05 0.00041854491 -0.00056909852 0.00034326872 -125.92223 0 2088300 -125.92223 -125.92223 5.5521264e-10 2.6249319e-09 1.8034855e-09 -2.7627794e-09 -125.92223 0 2088366 -125.92223 -125.92223 1.1041467e-11 9.4746306e-11 -2.3175066e-10 1.7012875e-10 -125.92223 0 Loop time of 1.00116 on 1 procs for 528 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 = -125.922129454 -125.922228088 -125.922228088 Force two-norm initial, final = 0.505091 4.14982e-12 Force max component initial, final = 0.357989 1.26203e-12 Final line search alpha, max atom move = 1 1.26203e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79974 | 0.79974 | 0.79974 | 0.0 | 79.88 Neigh | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.17 Comm | 0.044194 | 0.044194 | 0.044194 | 0.0 | 4.41 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.1548 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 1:27:45 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 Created orthogonal box = (0 0 0) to (6.29945 3.63699 172.236) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.39926 7.27398 8.90876 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 = 15.3278 ghost atom cutoff = 15.3278 binsize = 7.6639, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -123.52057 -123.52057 4511.7942 -356.08866 -356.08866 14247.56 -123.52057 0 100 -125.41832 -125.41832 147.47738 266.25751 -85.716706 261.89135 -125.41832 0 200 -125.43548 -125.43548 -86.844383 -93.823293 -4.9934977 -161.71636 -125.43548 0 300 -125.44052 -125.44052 -4.1019456 -2.370417 -12.574751 2.6393308 -125.44052 0 400 -125.44103 -125.44103 -3.1222265 0.1901869 -1.1148432 -8.442023 -125.44103 0 500 -125.44134 -125.44134 8.2538623 7.5866454 11.518269 5.6566728 -125.44134 0 600 -125.44143 -125.44143 -0.51687516 -0.41137328 -0.25069104 -0.88856114 -125.44143 0 700 -125.4415 -125.4415 1.9959546 0.55857741 3.0911172 2.3381693 -125.4415 0 800 -125.7006 -125.7006 -511.95884 -427.64939 -408.3538 -699.87331 -125.7006 0 900 -125.799 -125.799 -10.042368 -209.90074 157.97609 21.797542 -125.799 0 1000 -125.84278 -125.84278 16.410221 12.156847 24.744602 12.329216 -125.84278 0 1100 -125.85738 -125.85738 -8.5060137 32.947671 -50.461545 -8.0041679 -125.85738 0 1200 -125.88038 -125.88038 16.53115 43.340138 15.115618 -8.862307 -125.88038 0 1300 -125.88823 -125.88823 26.634854 -81.225058 51.765153 109.36447 -125.88823 0 1400 -125.89336 -125.89336 7.7204309 -13.817449 18.529442 18.4493 -125.89336 0 1500 -125.8966 -125.8966 16.219316 15.246594 15.181499 18.229856 -125.8966 0 1600 -125.89736 -125.89736 0.38081631 -4.2270121 4.2001639 1.1692971 -125.89736 0 1700 -125.89754 -125.89754 -3.9474334 12.746882 -19.863949 -4.7252333 -125.89754 0 1800 -125.89789 -125.89789 2.2464869 1.3099245 1.9464406 3.4830958 -125.89789 0 1900 -125.89794 -125.89794 0.6826325 0.5360054 0.65684887 0.85504322 -125.89794 0 2000 -125.89795 -125.89795 -3.3075716 -0.48828976 -1.6896209 -7.744804 -125.89795 0 2100 -125.89796 -125.89796 1.2472949 6.2151793 -0.56850442 -1.9047903 -125.89796 0 2200 -125.89796 -125.89796 -0.39849859 -0.3816682 0.81301794 -1.6268455 -125.89796 0 2300 -125.89797 -125.89797 -0.025627413 -0.046992185 0.013184351 -0.043074406 -125.89797 0 2400 -125.89797 -125.89797 0.14315565 0.24683363 0.11136927 0.07126404 -125.89797 0 2500 -125.89797 -125.89797 -0.050545831 -0.1012975 -0.010028894 -0.040311096 -125.89797 0 2600 -125.89797 -125.89797 -0.0021215883 -0.0037112206 -0.0015444618 -0.0011090824 -125.89797 0 2657 -125.89797 -125.89797 0.0032620522 0.0020691918 -0.0060009212 0.013717886 -125.89797 0 Loop time of 7.86173 on 1 procs for 2657 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 = -123.520570275 -125.89796567 -125.89796567 Force two-norm initial, final = 37.0451 3.8874e-05 Force max component initial, final = 35.0912 3.37868e-05 Final line search alpha, max atom move = 1 3.37868e-05 Iterations, force evaluations = 2657 5308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8582 | 4.8582 | 4.8582 | 0.0 | 61.80 Neigh | 2.0487 | 2.0487 | 2.0487 | 0.0 | 26.06 Comm | 0.30372 | 0.30372 | 0.30372 | 0.0 | 3.86 Output | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6504 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48926 ave 48926 max 48926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48926 Ave neighs/atom = 421.776 Neighbor list builds = 1464 Dangerous builds = 959 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657 -123.50656 -123.50656 4488.8036 936.25797 -1610.8092 14140.962 -123.50656 0 2700 -125.3062 -125.3062 -137.01403 334.21915 -429.51861 -315.74262 -125.3062 0 2800 -125.38846 -125.38846 -127.11968 -72.062387 -67.054335 -242.24231 -125.38846 0 2900 -125.40292 -125.40292 13.222638 18.200698 49.56609 -28.098875 -125.40292 0 3000 -125.62263 -125.62263 -76.066374 290.88554 -463.94546 -55.139205 -125.62263 0 3100 -125.78673 -125.78673 -22.612715 -53.811282 6.2878622 -20.314725 -125.78673 0 3200 -125.85066 -125.85066 -104.97852 -131.56506 -104.53349 -78.836998 -125.85066 0 3300 -125.88681 -125.88681 210.34779 -135.23102 199.20373 567.07067 -125.88681 0 3400 -125.90079 -125.90079 -28.508207 93.361002 -209.97363 31.088008 -125.90079 0 3500 -125.91568 -125.91568 -39.028654 -143.8596 -6.520337 33.293978 -125.91568 0 3600 -125.92516 -125.92516 10.642305 -0.48818619 8.6260152 23.789087 -125.92516 0 3700 -125.92569 -125.92569 23.957137 42.153974 12.599703 17.117734 -125.92569 0 3800 -125.92605 -125.92605 -2.3110623 -7.900561 0.1241 0.84327392 -125.92605 0 3900 -125.9262 -125.9262 0.18529766 5.9996659 -4.173504 -1.270269 -125.9262 0 4000 -125.92632 -125.92632 0.4562779 1.459305 0.67060795 -0.76107923 -125.92632 0 4100 -125.92636 -125.92636 0.14331175 -2.5940703 2.986936 0.037069618 -125.92636 0 4200 -125.92638 -125.92638 -1.2659763 -1.8116489 -0.092888006 -1.8933919 -125.92638 0 4300 -125.92639 -125.92639 0.036097703 -1.1043085 0.19467839 1.0179232 -125.92639 0 4400 -125.92639 -125.92639 -0.088493522 -0.078787626 -0.19220689 0.0055139528 -125.92639 0 4500 -125.9264 -125.9264 -3.0562962 -1.1829068 -6.4045348 -1.5814468 -125.9264 0 4600 -125.9264 -125.9264 0.11035302 0.15580113 0.01998325 0.15527469 -125.9264 0 4700 -125.9264 -125.9264 0.17313996 0.95561632 -0.21244984 -0.22374661 -125.9264 0 4800 -125.9264 -125.9264 -0.011142646 -0.049319088 0.090286104 -0.074394953 -125.9264 0 4900 -125.9264 -125.9264 -0.047155893 -0.21684209 0.10686808 -0.031493659 -125.9264 0 5000 -125.9264 -125.9264 0.013746733 -0.0075693677 0.038226944 0.010582624 -125.9264 0 5100 -125.9264 -125.9264 0.0049800452 -0.010759393 0.043389628 -0.0176901 -125.9264 0 5200 -125.9264 -125.9264 0.020446066 0.015725793 0.025262847 0.020349557 -125.9264 0 5300 -125.9264 -125.9264 0.0012116288 0.00090517163 0.0042450614 -0.0015153466 -125.9264 0 5400 -125.9264 -125.9264 0.0012146772 0.001674392 0.00096606769 0.001003572 -125.9264 0 5500 -125.9264 -125.9264 -7.9900409e-06 -1.4121526e-05 -5.748254e-07 -9.2737717e-06 -125.9264 0 5600 -125.9264 -125.9264 -9.3271939e-07 6.5657735e-07 -2.1763592e-06 -1.2783763e-06 -125.9264 0 5700 -125.9264 -125.9264 -7.8381575e-07 -6.1588079e-07 2.5295592e-06 -4.2651256e-06 -125.9264 0 5800 -125.9264 -125.9264 3.8372753e-08 9.247458e-08 -6.5533169e-09 2.9196996e-08 -125.9264 0 5900 -125.9264 -125.9264 1.5845613e-09 9.9832508e-09 -5.8611409e-09 6.3157395e-10 -125.9264 0 6000 -125.9264 -125.9264 -1.2151162e-09 1.5642451e-08 -8.101478e-09 -1.1186322e-08 -125.9264 0 6029 -125.9264 -125.9264 -3.5754749e-09 -3.2625474e-09 -4.5356902e-09 -2.9281871e-09 -125.9264 0 Loop time of 8.66986 on 1 procs for 3372 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 = -123.506558135 -125.926404207 -125.926404207 Force two-norm initial, final = 37.0124 1.70977e-11 Force max component initial, final = 34.8335 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 3372 6739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0338 | 6.0338 | 6.0338 | 0.0 | 69.59 Neigh | 1.4575 | 1.4575 | 1.4575 | 0.0 | 16.81 Comm | 0.36794 | 0.36794 | 0.36794 | 0.0 | 4.24 Output | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8097 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 1134 Dangerous builds = 742 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6029 -125.926 -125.926 0.80758644 -23.750388 24.028345 2.1448023 -125.926 0 6100 -125.926 -125.926 -0.079861276 0.013498027 -0.011696879 -0.24138498 -125.926 0 6200 -125.926 -125.926 -0.0021402937 -0.0037767664 -0.015543216 0.012899101 -125.926 0 6300 -125.926 -125.926 0.0064337833 0.011000886 0.0055892837 0.0027111803 -125.926 0 6400 -125.926 -125.926 1.312382e-06 7.5367413e-06 -4.950448e-06 1.3508526e-06 -125.926 0 6500 -125.926 -125.926 8.3014477e-08 1.0690149e-07 1.3300083e-07 9.1411071e-09 -125.926 0 6523 -125.926 -125.926 7.9914932e-09 2.8791605e-09 1.9226869e-08 1.8684505e-09 -125.926 0 Loop time of 0.928972 on 1 procs for 494 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 = -125.92599856 -125.926001401 -125.926001401 Force two-norm initial, final = 0.0833901 5.4265e-11 Force max component initial, final = 0.0591819 4.73538e-11 Final line search alpha, max atom move = 1 4.73538e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78251 | 0.78251 | 0.78251 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048337 | 0.048337 | 0.048337 | 0.0 | 5.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.09749 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 6523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6523 -125.92482 -125.92482 2.359075 -23.472512 24.289822 6.2599142 -125.92482 0 6600 -125.92482 -125.92482 0.25534835 0.41321052 -0.010408806 0.36324335 -125.92482 0 6700 -125.92482 -125.92482 0.18671552 0.36717052 0.080319213 0.11265683 -125.92482 0 6800 -125.92482 -125.92482 0.023979714 -0.0053820703 0.080790608 -0.0034693966 -125.92482 0 6900 -125.92482 -125.92482 0.019748141 0.045372131 0.037039906 -0.023167613 -125.92482 0 7000 -125.92482 -125.92482 0.0029310208 0.0024403742 0.0053150304 0.001037658 -125.92482 0 7100 -125.92482 -125.92482 1.7895964e-05 6.0985795e-05 2.0551176e-05 -2.7849077e-05 -125.92482 0 7200 -125.92482 -125.92482 8.338264e-08 2.0794848e-07 5.2046779e-07 -4.7826835e-07 -125.92482 0 7300 -125.92482 -125.92482 -4.0180652e-09 -5.2215781e-10 -1.0050056e-08 -1.4819813e-09 -125.92482 0 Loop time of 2.23972 on 1 procs for 777 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.924816673 -125.924820853 -125.924820853 Force two-norm initial, final = 0.0846917 3.25928e-11 Force max component initial, final = 0.059826 2.47524e-11 Final line search alpha, max atom move = 1 2.47524e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9143 | 1.9143 | 1.9143 | 0.0 | 85.47 Neigh | 0.0041387 | 0.0041387 | 0.0041387 | 0.0 | 0.18 Comm | 0.084839 | 0.084839 | 0.084839 | 0.0 | 3.79 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.2354 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 7300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7300 -125.9229 -125.9229 3.8267552 -23.148262 24.485651 10.142877 -125.9229 0 7400 -125.92291 -125.92291 -0.18276688 -0.40655225 -0.27024264 0.12849425 -125.92291 0 7500 -125.92291 -125.92291 0.010589048 0.092009879 0.065369151 -0.12561189 -125.92291 0 7600 -125.92291 -125.92291 0.01944483 0.027752978 -0.0070614915 0.037643003 -125.92291 0 7700 -125.92291 -125.92291 -0.00015869302 -0.0024091045 -8.477648e-05 0.0020178019 -125.92291 0 7800 -125.92291 -125.92291 -8.3594576e-05 -0.00040706425 0.00030510126 -0.00014882074 -125.92291 0 7900 -125.92291 -125.92291 -1.3673993e-07 -2.9401432e-07 6.3949047e-07 -7.5569593e-07 -125.92291 0 8000 -125.92291 -125.92291 1.5567253e-09 7.7401339e-10 1.442175e-09 2.4539875e-09 -125.92291 0 8006 -125.92291 -125.92291 8.924209e-10 1.8807968e-09 1.0137148e-09 -2.1724892e-10 -125.92291 0 Loop time of 1.55887 on 1 procs for 706 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 = -125.922900344 -125.922906974 -125.922906974 Force two-norm initial, final = 0.086875 8.48164e-12 Force max component initial, final = 0.0603087 4.6327e-12 Final line search alpha, max atom move = 1 4.6327e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3342 | 1.3342 | 1.3342 | 0.0 | 85.59 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 1.25 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 2.49 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.05 Other | | 0.1654 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 8006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8006 -125.9203 -125.9203 5.204619 -22.782327 24.616132 13.780053 -125.9203 0 8100 -125.92031 -125.92031 0.0075815255 0.065053551 -0.021039744 -0.02126923 -125.92031 0 8200 -125.92031 -125.92031 0.013682101 0.018486754 0.040341401 -0.017781852 -125.92031 0 8300 -125.92031 -125.92031 -0.0052728625 -0.0022529151 0.002366819 -0.015932491 -125.92031 0 8400 -125.92031 -125.92031 0.00014610153 0.00029716848 5.4770405e-05 8.6365718e-05 -125.92031 0 8500 -125.92031 -125.92031 6.8883685e-07 -5.9786724e-06 1.0953063e-05 -2.9078804e-06 -125.92031 0 8600 -125.92031 -125.92031 6.9882751e-09 7.7506431e-08 2.538069e-08 -8.1922296e-08 -125.92031 0 8700 -125.92031 -125.92031 -1.6506956e-08 7.367781e-09 -8.7800278e-09 -4.8108622e-08 -125.92031 0 8709 -125.92031 -125.92031 -3.0567257e-10 -1.0774954e-09 -9.6689539e-10 1.1273731e-09 -125.92031 0 Loop time of 1.32174 on 1 procs for 703 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 = -125.920297076 -125.920307039 -125.920307039 Force two-norm initial, final = 0.0896774 9.01068e-12 Force max component initial, final = 0.0606306 2.77676e-12 Final line search alpha, max atom move = 1 2.77676e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 79.37 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 2.59 Comm | 0.05075 | 0.05075 | 0.05075 | 0.0 | 3.84 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.1868 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 8709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8709 -125.91706 -125.91706 6.4880685 -22.379389 24.682251 17.161344 -125.91706 0 8800 -125.91707 -125.91707 -0.34295616 -0.25750724 -0.34460276 -0.42675847 -125.91707 0 8900 -125.91707 -125.91707 -0.049324527 -0.13726469 -0.057517409 0.046808514 -125.91707 0 9000 -125.91707 -125.91707 -0.065861043 -0.10245516 -0.10777477 0.012646806 -125.91707 0 9100 -125.91707 -125.91707 -0.0048813632 0.04142624 -0.040785551 -0.015284779 -125.91707 0 9198 -125.91707 -125.91707 0.0010810476 -0.0051063204 0.007132291 0.0012171723 -125.91707 0 Loop time of 0.929526 on 1 procs for 489 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 = -125.917056482 -125.917070432 -125.917070432 Force two-norm initial, final = 0.0928557 2.18765e-05 Force max component initial, final = 0.0607942 1.75669e-05 Final line search alpha, max atom move = 1 1.75669e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78723 | 0.78723 | 0.78723 | 0.0 | 84.69 Neigh | 0.0057411 | 0.0057411 | 0.0057411 | 0.0 | 0.62 Comm | 0.041489 | 0.041489 | 0.041489 | 0.0 | 4.46 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.06 Other | | 0.09437 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 9198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9198 -125.91323 -125.91323 7.6749501 -21.949127 24.692719 20.281259 -125.91323 0 9200 -125.91323 -125.91323 -0.86942523 2.0958093 -1.1636339 -3.5404512 -125.91323 0 9300 -125.91325 -125.91325 -0.75977944 -0.30035622 -0.26143509 -1.717547 -125.91325 0 9400 -125.91325 -125.91325 -0.26226733 -0.2765382 -0.46698082 -0.043282972 -125.91325 0 9500 -125.91325 -125.91325 0.019263881 0.0079924367 -0.06876076 0.11855997 -125.91325 0 9600 -125.91325 -125.91325 0.0010632623 0.00056042459 0.0032601176 -0.00063075524 -125.91325 0 9700 -125.91325 -125.91325 3.6223782e-05 0.0013845195 -0.0016174456 0.00034159741 -125.91325 0 9800 -125.91325 -125.91325 6.9536043e-06 -2.0783995e-06 -5.7915161e-06 2.8730728e-05 -125.91325 0 9900 -125.91325 -125.91325 -1.681042e-09 -1.8190445e-08 1.1432005e-08 1.7153137e-09 -125.91325 0 10000 -125.91325 -125.91325 -2.4563363e-09 -1.5041162e-09 -6.3028521e-09 4.3795942e-10 -125.91325 0 10100 -125.91325 -125.91325 -1.3054202e-09 -3.5977402e-10 -4.3495611e-10 -3.1215304e-09 -125.91325 0 10129 -125.91325 -125.91325 1.6625299e-09 1.6096099e-09 9.136959e-10 2.4642838e-09 -125.91325 0 Loop time of 1.60864 on 1 procs for 931 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 = -125.913229554 -125.913247931 -125.913247931 Force two-norm initial, final = 0.0962212 7.75284e-12 Force max component initial, final = 0.0608209 6.06977e-12 Final line search alpha, max atom move = 1 6.06977e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 82.49 Neigh | 0.03968 | 0.03968 | 0.03968 | 0.0 | 2.47 Comm | 0.050011 | 0.050011 | 0.050011 | 0.0 | 3.11 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1907 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10129 -125.90887 -125.90887 8.7600783 -21.480682 24.628297 23.13262 -125.90887 0 10200 -125.90889 -125.90889 -0.085327286 -0.20596878 -0.082463086 0.032450011 -125.90889 0 10300 -125.90889 -125.90889 0.011073752 0.02634528 -0.021738511 0.028614486 -125.90889 0 10400 -125.90889 -125.90889 0.042135462 0.06775562 0.020024213 0.038626554 -125.90889 0 10486 -125.90889 -125.90889 0.0035861138 0.0085926877 -0.0025666106 0.0047322643 -125.90889 0 Loop time of 0.533452 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.908867989 -125.908891034 -125.908891034 Force two-norm initial, final = 0.099546 4.98968e-05 Force max component initial, final = 0.0606634 2.11665e-05 Final line search alpha, max atom move = 1 2.11665e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44474 | 0.44474 | 0.44474 | 0.0 | 83.37 Neigh | 0.010655 | 0.010655 | 0.010655 | 0.0 | 2.00 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 3.63 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.0582 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48749 ave 48749 max 48749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48749 Ave neighs/atom = 420.25 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 : 10486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10486 -125.90402 -125.90402 9.7495312 -20.984973 24.510372 25.723196 -125.90402 0 10500 -125.90405 -125.90405 0.62013164 -0.29803391 1.2040955 0.95433332 -125.90405 0 10600 -125.90405 -125.90405 -0.011885033 -0.82477713 0.81081311 -0.021691074 -125.90405 0 10700 -125.90405 -125.90405 -0.089389603 -0.036169842 -0.029602253 -0.20239672 -125.90405 0 10800 -125.90405 -125.90405 0.28473443 0.23838884 0.27792582 0.33788862 -125.90405 0 10900 -125.90405 -125.90405 -0.0025798536 -0.022098959 0.005229185 0.0091302132 -125.90405 0 10953 -125.90405 -125.90405 -0.0044494852 -0.0011831525 -0.0043102311 -0.007855072 -125.90405 0 Loop time of 0.895608 on 1 procs for 467 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 = -125.904023572 -125.904051362 -125.904051362 Force two-norm initial, final = 0.102754 2.77915e-05 Force max component initial, final = 0.0633616 1.93485e-05 Final line search alpha, max atom move = 1 1.93485e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75468 | 0.75468 | 0.75468 | 0.0 | 84.26 Neigh | 0.011571 | 0.011571 | 0.011571 | 0.0 | 1.29 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 2.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.06 Other | | 0.1028 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 10953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10953 -125.89875 -125.89875 10.627272 -20.487653 24.337947 28.031522 -125.89875 0 11000 -125.89878 -125.89878 0.17620779 0.47285553 0.24715728 -0.19138944 -125.89878 0 11100 -125.89878 -125.89878 0.39596278 0.35109641 0.39319004 0.44360189 -125.89878 0 11200 -125.89878 -125.89878 0.40015817 0.39541788 0.56093736 0.24411927 -125.89878 0 11300 -125.89878 -125.89878 0.27981763 0.2004781 0.29600679 0.34296799 -125.89878 0 11400 -125.89878 -125.89878 0.0034250899 0.0090461924 -0.010095789 0.011324866 -125.89878 0 11500 -125.89878 -125.89878 -0.0013285874 -0.003959363 0.0009081945 -0.00093459359 -125.89878 0 11600 -125.89878 -125.89878 -0.0014155812 -0.0012503272 -0.0011305322 -0.0018658843 -125.89878 0 11700 -125.89878 -125.89878 1.2602805e-06 2.968423e-05 -2.9931191e-05 4.027803e-06 -125.89878 0 11800 -125.89878 -125.89878 7.8869132e-09 5.0297995e-08 -1.0520489e-08 -1.6116766e-08 -125.89878 0 11806 -125.89878 -125.89878 2.8876836e-09 -3.8965933e-09 8.5176235e-09 4.0420204e-09 -125.89878 0 Loop time of 1.90939 on 1 procs for 853 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 = -125.898747679 -125.898780101 -125.898780101 Force two-norm initial, final = 0.105722 4.20206e-11 Force max component initial, final = 0.0690491 2.0981e-11 Final line search alpha, max atom move = 1 2.0981e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 84.41 Neigh | 0.014056 | 0.014056 | 0.014056 | 0.0 | 0.74 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 3.03 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.2245 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 11806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11806 -125.89309 -125.89309 11.418707 -19.96317 24.119588 30.099703 -125.89309 0 11900 -125.89313 -125.89313 0.31100233 -0.34739052 1.3261804 -0.045782849 -125.89313 0 12000 -125.89313 -125.89313 0.19977524 -0.043444137 0.13635045 0.5064194 -125.89313 0 12100 -125.89313 -125.89313 0.17353327 0.0017003995 0.14674694 0.37215248 -125.89313 0 12200 -125.89313 -125.89313 0.010580269 0.010135592 0.012465352 0.0091398625 -125.89313 0 12300 -125.89313 -125.89313 0.00022037656 -0.00056335854 0.00057629421 0.000648194 -125.89313 0 12400 -125.89313 -125.89313 3.4566051e-07 -9.0170263e-05 1.5221729e-05 7.5985516e-05 -125.89313 0 12500 -125.89313 -125.89313 -2.4455201e-07 -3.6235788e-07 -3.004183e-07 -7.0879835e-08 -125.89313 0 12600 -125.89313 -125.89313 9.1835542e-10 1.8302618e-09 1.0796464e-09 -1.5484199e-10 -125.89313 0 12700 -125.89313 -125.89313 -6.2994551e-11 -7.3964615e-10 -8.1005164e-10 1.3607141e-09 -125.89313 0 12709 -125.89313 -125.89313 -8.584853e-10 -1.1433121e-09 5.7935829e-10 -2.0115021e-09 -125.89313 0 Loop time of 2.25261 on 1 procs for 903 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.893090701 -125.893127549 -125.893127549 Force two-norm initial, final = 0.108419 6.48333e-12 Force max component initial, final = 0.0741455 4.95495e-12 Final line search alpha, max atom move = 1 4.95495e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8702 | 1.8702 | 1.8702 | 0.0 | 83.02 Neigh | 0.031596 | 0.031596 | 0.031596 | 0.0 | 1.40 Comm | 0.08921 | 0.08921 | 0.08921 | 0.0 | 3.96 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.05 Other | | 0.2603 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 12709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -125.8871 -125.8871 12.108911 -19.426907 23.848179 31.905461 -125.8871 0 12800 -125.88714 -125.88714 -1.4824252 -1.7570807 -3.450889 0.76069409 -125.88714 0 12900 -125.88714 -125.88714 0.039306043 -0.056412497 0.14710108 0.027229546 -125.88714 0 13000 -125.88714 -125.88714 -0.0076466104 -0.013282075 -0.007027905 -0.0026298509 -125.88714 0 13100 -125.88714 -125.88714 -0.0074610137 -0.011557554 -0.0029666184 -0.0078588689 -125.88714 0 13200 -125.88714 -125.88714 2.8601515e-05 2.7096086e-05 4.6690022e-05 1.2018438e-05 -125.88714 0 13300 -125.88714 -125.88714 1.3803632e-07 -8.1527693e-07 -1.7737509e-06 3.0031368e-06 -125.88714 0 13333 -125.88714 -125.88714 2.0596129e-07 -5.2981992e-07 1.3089902e-06 -1.6128635e-07 -125.88714 0 Loop time of 1.2517 on 1 procs for 624 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 = -125.88710177 -125.887142717 -125.887142717 Force two-norm initial, final = 0.110748 3.54759e-09 Force max component initial, final = 0.0785959 3.22456e-09 Final line search alpha, max atom move = 1 3.22456e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 83.60 Neigh | 0.032081 | 0.032081 | 0.032081 | 0.0 | 2.56 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 2.58 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.1399 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 13333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13333 -125.88083 -125.88083 13.528635 -16.947851 23.945292 33.588465 -125.88083 0 13400 -125.88087 -125.88087 -0.12117858 -1.7461195 0.95681447 0.42576934 -125.88087 0 13500 -125.88088 -125.88088 0.044313591 0.0060116021 0.064365065 0.062564105 -125.88088 0 13600 -125.88088 -125.88088 -0.011727508 -0.0061234013 -0.014220406 -0.014838717 -125.88088 0 13700 -125.88088 -125.88088 7.873832e-05 0.00092059755 0.00059879203 -0.0012831746 -125.88088 0 13800 -125.88088 -125.88088 8.8571075e-08 4.5187641e-07 7.5147577e-07 -9.3763895e-07 -125.88088 0 13892 -125.88088 -125.88088 2.0777371e-08 6.5737408e-09 1.1510218e-08 4.4248154e-08 -125.88088 0 Loop time of 1.1753 on 1 procs for 559 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 = -125.880832186 -125.880877 -125.880877 Force two-norm initial, final = 0.11159 1.16515e-10 Force max component initial, final = 0.0827442 1.09003e-10 Final line search alpha, max atom move = 1 1.09003e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 85.16 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 1.67 Comm | 0.040054 | 0.040054 | 0.040054 | 0.0 | 3.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.06 Other | | 0.1138 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 13892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13892 -125.87433 -125.87433 13.203179 -18.340568 23.167166 34.782939 -125.87433 0 13900 -125.87436 -125.87436 -0.11282928 2.0677733 -2.3361392 -0.070121934 -125.87436 0 14000 -125.87438 -125.87438 0.083766082 -0.010856708 -0.20072685 0.46288181 -125.87438 0 14100 -125.87438 -125.87438 -0.16229538 0.0011647124 -0.31706515 -0.1709857 -125.87438 0 14200 -125.87438 -125.87438 -0.008336814 0.053837994 -0.056427403 -0.022421034 -125.87438 0 14300 -125.87438 -125.87438 -0.032147189 0.061708237 -0.062278118 -0.095871688 -125.87438 0 14400 -125.87438 -125.87438 -0.00023716263 -5.8436154e-05 -3.1379852e-05 -0.00062167188 -125.87438 0 14431 -125.87438 -125.87438 0.00020980165 0.00045861265 0.0008627019 -0.0006919096 -125.87438 0 Loop time of 0.90186 on 1 procs for 539 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 = -125.874328706 -125.874376571 -125.874376571 Force two-norm initial, final = 0.114243 3.00619e-06 Force max component initial, final = 0.0856896 2.12532e-06 Final line search alpha, max atom move = 1 2.12532e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.761 | 0.761 | 0.761 | 0.0 | 84.38 Neigh | 0.021325 | 0.021325 | 0.021325 | 0.0 | 2.36 Comm | 0.029843 | 0.029843 | 0.029843 | 0.0 | 3.31 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.08893 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 14431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14431 -125.86765 -125.86765 16.08688 -13.841133 22.908766 39.193008 -125.86765 0 14500 -125.8677 -125.8677 2.2601459 0.70855034 3.8431715 2.228716 -125.8677 0 14600 -125.8677 -125.8677 0.098960554 0.29842489 -0.162491 0.16094777 -125.8677 0 14700 -125.8677 -125.8677 0.013531455 -0.070850036 0.058675777 0.052768623 -125.8677 0 14800 -125.8677 -125.8677 7.6925894e-05 -0.00083340254 0.006742017 -0.0056778367 -125.8677 0 14851 -125.8677 -125.8677 5.3912952e-05 -0.0015120994 0.0016699232 3.9149811e-06 -125.8677 0 Loop time of 0.696289 on 1 procs for 420 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 = -125.867647636 -125.867701182 -125.867701182 Force two-norm initial, final = 0.11881 6.69521e-06 Force max component initial, final = 0.0965571 4.11414e-06 Final line search alpha, max atom move = 1 4.11414e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5842 | 0.5842 | 0.5842 | 0.0 | 83.90 Neigh | 0.019186 | 0.019186 | 0.019186 | 0.0 | 2.76 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 3.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.06622 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48765 ave 48765 max 48765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48765 Ave neighs/atom = 420.388 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 : 14851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14851 -125.86082 -125.86082 13.934116 -17.232481 22.327995 36.706834 -125.86082 0 14900 -125.86087 -125.86087 -5.0711924 -4.6434961 -6.2269389 -4.3431421 -125.86087 0 15000 -125.86087 -125.86087 0.018477576 0.075586419 0.22284938 -0.24300307 -125.86087 0 15100 -125.86087 -125.86087 0.00058857439 0.017326017 -0.020780365 0.0052200708 -125.86087 0 15200 -125.86087 -125.86087 -5.6556351e-06 4.0293647e-05 4.796179e-05 -0.00010522234 -125.86087 0 15300 -125.86087 -125.86087 -1.3711723e-07 -2.0488918e-07 -1.5581994e-07 -5.0642565e-08 -125.86087 0 15372 -125.86087 -125.86087 1.2694588e-08 4.4905028e-08 1.3324623e-08 -2.0145886e-08 -125.86087 0 Loop time of 0.927281 on 1 procs for 521 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 = -125.860821149 -125.860873891 -125.860873891 Force two-norm initial, final = 0.116028 1.27606e-10 Force max component initial, final = 0.0904357 1.10641e-10 Final line search alpha, max atom move = 1 1.10641e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75365 | 0.75365 | 0.75365 | 0.0 | 81.28 Neigh | 0.041228 | 0.041228 | 0.041228 | 0.0 | 4.45 Comm | 0.03835 | 0.03835 | 0.03835 | 0.0 | 4.14 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.09332 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48813 ave 48813 max 48813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48813 Ave neighs/atom = 420.802 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15372 -125.85388 -125.85388 14.190195 -16.668602 21.863136 37.37605 -125.85388 0 15400 -125.85393 -125.85393 0.88277512 1.677282 0.27761622 0.69342717 -125.85393 0 15500 -125.85393 -125.85393 -0.068028798 0.24278637 0.0018776952 -0.44875046 -125.85393 0 15600 -125.85393 -125.85393 -0.0022890561 0.010111472 0.003768412 -0.020747053 -125.85393 0 15700 -125.85393 -125.85393 5.4786696e-05 -0.0011804262 -0.00019242561 0.0015372119 -125.85393 0 15800 -125.85393 -125.85393 1.7936981e-06 -7.0965159e-06 4.4383748e-07 1.2033773e-05 -125.85393 0 15900 -125.85393 -125.85393 2.4426076e-08 8.6130889e-09 1.428953e-08 5.0375608e-08 -125.85393 0 16000 -125.85393 -125.85393 -1.041897e-10 -5.9022488e-10 -3.5893479e-10 6.3659058e-10 -125.85393 0 16023 -125.85393 -125.85393 -6.5710152e-10 -1.1749805e-09 -5.9627173e-10 -2.000523e-10 -125.85393 0 Loop time of 1.11885 on 1 procs for 651 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 = -125.853876394 -125.853930786 -125.853930786 Force two-norm initial, final = 0.116358 5.2066e-12 Force max component initial, final = 0.0920876 2.89513e-12 Final line search alpha, max atom move = 1 2.89513e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93519 | 0.93519 | 0.93519 | 0.0 | 83.58 Neigh | 0.0301 | 0.0301 | 0.0301 | 0.0 | 2.69 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 3.29 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.07 Other | | 0.1159 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48813 ave 48813 max 48813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48813 Ave neighs/atom = 420.802 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 : 16023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16023 -125.84686 -125.84686 16.020274 -14.456808 23.673654 38.843977 -125.84686 0 16100 -125.84692 -125.84692 -1.5288403 1.7213345 -2.1029286 -4.2049269 -125.84692 0 16200 -125.84692 -125.84692 0.0033579081 0.019100577 0.0047072177 -0.013734071 -125.84692 0 16300 -125.84692 -125.84692 0.01349058 0.030876111 -0.0009532428 0.010548871 -125.84692 0 16400 -125.84692 -125.84692 1.5810978e-05 0.0006435171 -0.00062619928 3.011512e-05 -125.84692 0 16500 -125.84692 -125.84692 -4.6724111e-10 1.8320454e-10 -3.5054607e-09 1.9205329e-09 -125.84692 0 16566 -125.84692 -125.84692 -2.5973832e-09 -1.1797094e-09 -2.7056272e-09 -3.9068129e-09 -125.84692 0 Loop time of 1.23531 on 1 procs for 543 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 = -125.846858618 -125.846915636 -125.846915636 Force two-norm initial, final = 0.119663 1.29895e-11 Force max component initial, final = 0.0957076 9.62594e-12 Final line search alpha, max atom move = 1 9.62594e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93873 | 0.93873 | 0.93873 | 0.0 | 75.99 Neigh | 0.076046 | 0.076046 | 0.076046 | 0.0 | 6.16 Comm | 0.067914 | 0.067914 | 0.067914 | 0.0 | 5.50 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.1519 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 16566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16566 -125.8398 -125.8398 14.471251 -15.546093 20.833006 38.126839 -125.8398 0 16600 -125.83986 -125.83986 -0.40186861 -0.46941905 -0.46133269 -0.27485409 -125.83986 0 16700 -125.83986 -125.83986 0.0096031406 0.040519272 0.015246607 -0.026956457 -125.83986 0 16800 -125.83986 -125.83986 0.029744066 0.027860668 0.0276009 0.033770631 -125.83986 0 16900 -125.83986 -125.83986 -0.011203743 -0.0020063357 -0.015218912 -0.016385982 -125.83986 0 17000 -125.83986 -125.83986 -0.00048196026 -0.0037555025 0.0051200823 -0.0028104606 -125.83986 0 17100 -125.83986 -125.83986 2.3986221e-05 -0.0003153015 0.00025048639 0.00013677377 -125.83986 0 17200 -125.83986 -125.83986 -4.5955346e-08 -1.4582601e-06 2.8321778e-06 -1.5117838e-06 -125.83986 0 17300 -125.83986 -125.83986 4.4934573e-08 1.0509225e-06 1.0806677e-06 -1.9967865e-06 -125.83986 0 17371 -125.83986 -125.83986 -3.234535e-09 -2.9247291e-09 -3.4366809e-09 -3.3421949e-09 -125.83986 0 Loop time of 1.74631 on 1 procs for 805 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 = -125.839804913 -125.83986326 -125.83986326 Force two-norm initial, final = 0.115827 1.80969e-11 Force max component initial, final = 0.0939444 8.46815e-12 Final line search alpha, max atom move = 1 8.46815e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5072 | 1.5072 | 1.5072 | 0.0 | 86.31 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 1.33 Comm | 0.053454 | 0.053454 | 0.053454 | 0.0 | 3.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.05 Other | | 0.1614 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 17371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17371 -125.83276 -125.83276 14.498657 -14.981466 20.269225 38.208211 -125.83276 0 17400 -125.83281 -125.83281 -2.0982596 0.16112307 0.32559683 -6.7814988 -125.83281 0 17500 -125.83281 -125.83281 -0.20689055 -0.35639054 0.0015286883 -0.26580978 -125.83281 0 17600 -125.83281 -125.83281 0.10138516 0.19381545 0.091617905 0.018722125 -125.83281 0 17700 -125.83281 -125.83281 0.020602745 -0.011053748 -0.0063678024 0.079229787 -125.83281 0 17800 -125.83281 -125.83281 -0.00034575242 -0.010544686 -0.00092062363 0.010428052 -125.83281 0 17900 -125.83281 -125.83281 -0.00025427364 -0.00052900572 0.00037870293 -0.00061251815 -125.83281 0 18000 -125.83281 -125.83281 -6.1070442e-06 -6.8038996e-05 3.7948802e-05 1.1769062e-05 -125.83281 0 18100 -125.83281 -125.83281 -1.2053521e-07 1.1786839e-05 -1.2504204e-05 3.5575897e-07 -125.83281 0 18193 -125.83281 -125.83281 -3.5171741e-08 -6.5241769e-08 -1.0669214e-08 -2.9604241e-08 -125.83281 0 Loop time of 1.81626 on 1 procs for 822 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 = -125.832757303 -125.832813516 -125.832813516 Force two-norm initial, final = 0.114938 1.8269e-10 Force max component initial, final = 0.0941488 1.60772e-10 Final line search alpha, max atom move = 1 1.60772e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 83.36 Neigh | 0.021095 | 0.021095 | 0.021095 | 0.0 | 1.16 Comm | 0.042863 | 0.042863 | 0.042863 | 0.0 | 2.36 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.2371 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 18193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18193 -125.82573 -125.82573 17.785958 -12.637951 19.89458 46.101245 -125.82573 0 18200 -125.82577 -125.82577 2.9429033 0.3876837 5.6261375 2.8148885 -125.82577 0 18300 -125.82579 -125.82579 -0.48422189 0.3344566 -0.24957259 -1.5375497 -125.82579 0 18400 -125.82579 -125.82579 0.02766126 0.16487865 -0.39656216 0.31466728 -125.82579 0 18500 -125.82579 -125.82579 0.11876757 0.346192 0.0051397842 0.0049709224 -125.82579 0 18600 -125.82579 -125.82579 -0.01110665 -0.014136818 -0.0097840042 -0.0093991277 -125.82579 0 18700 -125.82579 -125.82579 -5.7090439e-05 -0.00029768096 0.00026954442 -0.00014313478 -125.82579 0 18704 -125.82579 -125.82579 -0.00029536924 -0.00014412658 -0.00046904491 -0.00027293622 -125.82579 0 Loop time of 1.21161 on 1 procs for 511 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 = -125.825727873 -125.825790139 -125.825790139 Force two-norm initial, final = 0.129533 1.54035e-06 Force max component initial, final = 0.113602 1.15585e-06 Final line search alpha, max atom move = 1 1.15585e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97308 | 0.97308 | 0.97308 | 0.0 | 80.31 Neigh | 0.075167 | 0.075167 | 0.075167 | 0.0 | 6.20 Comm | 0.039019 | 0.039019 | 0.039019 | 0.0 | 3.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1236 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 18704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18704 -125.81877 -125.81877 14.384924 -13.863343 19.114269 37.903846 -125.81877 0 18800 -125.81882 -125.81882 -0.27742922 -0.16434807 -0.35334867 -0.31459091 -125.81882 0 18900 -125.81882 -125.81882 0.084218603 0.15170777 0.13494112 -0.033993084 -125.81882 0 19000 -125.81882 -125.81882 0.17618738 0.069307112 0.080936531 0.37831849 -125.81882 0 19100 -125.81882 -125.81882 -0.046072511 -0.14781356 0.11670236 -0.10710634 -125.81882 0 19200 -125.81882 -125.81882 -0.0048287198 -0.0026456847 -0.0074486822 -0.0043917924 -125.81882 0 19300 -125.81882 -125.81882 -0.0025403187 -0.004873871 -0.0011833438 -0.0015637413 -125.81882 0 19400 -125.81882 -125.81882 -0.00011200224 -2.0703084e-05 -0.00035560209 4.0298458e-05 -125.81882 0 19500 -125.81882 -125.81882 2.3534657e-09 -7.5080618e-09 1.8410275e-08 -3.8418161e-09 -125.81882 0 19543 -125.81882 -125.81882 -2.9985446e-09 -4.1908504e-09 -3.4280932e-09 -1.3766903e-09 -125.81882 0 Loop time of 1.46722 on 1 procs for 839 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 = -125.818768488 -125.818823565 -125.818823565 Force two-norm initial, final = 0.112209 1.69933e-11 Force max component initial, final = 0.0934064 1.03281e-11 Final line search alpha, max atom move = 1 1.03281e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2338 | 1.2338 | 1.2338 | 0.0 | 84.09 Neigh | 0.026148 | 0.026148 | 0.026148 | 0.0 | 1.78 Comm | 0.056407 | 0.056407 | 0.056407 | 0.0 | 3.84 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.1497 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 19543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19543 -125.81187 -125.81187 14.259106 -13.31972 18.523082 37.573955 -125.81187 0 19600 -125.81193 -125.81193 -0.22409876 0.062524905 -0.68101846 -0.053802711 -125.81193 0 19700 -125.81193 -125.81193 0.052903459 0.42356846 -0.22692957 -0.037928511 -125.81193 0 19800 -125.81193 -125.81193 0.014708039 0.20032716 0.27608143 -0.43228447 -125.81193 0 19900 -125.81193 -125.81193 0.24939621 -0.10683864 1.4320085 -0.57698122 -125.81193 0 20000 -125.81193 -125.81193 -0.0030273041 -0.0016896581 -0.0047388127 -0.0026534417 -125.81193 0 20100 -125.81193 -125.81193 -0.0001892472 -0.00015201752 -0.00024349971 -0.00017222437 -125.81193 0 20200 -125.81193 -125.81193 -2.4472553e-07 7.6303471e-07 -8.2988963e-07 -6.6732166e-07 -125.81193 0 20300 -125.81193 -125.81193 5.2967674e-09 1.3763553e-08 -1.1822881e-08 1.394963e-08 -125.81193 0 20331 -125.81193 -125.81193 -5.2013897e-09 3.0402228e-09 -9.5123306e-09 -9.1320614e-09 -125.81193 0 Loop time of 1.61852 on 1 procs for 788 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 = -125.811872593 -125.811926556 -125.811926556 Force two-norm initial, final = 0.110482 3.39629e-11 Force max component initial, final = 0.0925968 2.34426e-11 Final line search alpha, max atom move = 1 2.34426e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 83.07 Neigh | 0.02784 | 0.02784 | 0.02784 | 0.0 | 1.72 Comm | 0.038842 | 0.038842 | 0.038842 | 0.0 | 2.40 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.05 Other | | 0.2064 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48757 ave 48757 max 48757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48757 Ave neighs/atom = 420.319 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 : 20331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20331 -125.80507 -125.80507 14.08375 -12.781566 17.918142 37.114675 -125.80507 0 20400 -125.80512 -125.80512 -0.1105179 0.079663877 0.049463454 -0.46068105 -125.80512 0 20500 -125.80512 -125.80512 0.078382717 0.35204586 0.066457951 -0.18335566 -125.80512 0 20600 -125.80512 -125.80512 -0.056292183 0.051945486 -0.0024122373 -0.2184098 -125.80512 0 20700 -125.80512 -125.80512 0.0057256612 0.0027006674 0.010164592 0.0043117244 -125.80512 0 20800 -125.80512 -125.80512 -4.3535091e-07 2.8291101e-06 1.6748307e-06 -5.8099935e-06 -125.80512 0 20900 -125.80512 -125.80512 -9.1972761e-10 -2.5087761e-09 -3.0414632e-09 2.7910565e-09 -125.80512 0 20995 -125.80512 -125.80512 -3.2015307e-10 -4.8604296e-10 -4.07382e-10 -6.7034254e-11 -125.80512 0 Loop time of 1.28459 on 1 procs for 664 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 = -125.805070012 -125.805122522 -125.805122522 Force two-norm initial, final = 0.108476 2.46164e-12 Force max component initial, final = 0.0914682 1.19791e-12 Final line search alpha, max atom move = 1 1.19791e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 84.69 Neigh | 0.017799 | 0.017799 | 0.017799 | 0.0 | 1.39 Comm | 0.033441 | 0.033441 | 0.033441 | 0.0 | 2.60 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.1445 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 20995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20995 -125.79838 -125.79838 13.862901 -12.249049 17.301805 36.535948 -125.79838 0 21000 -125.79841 -125.79841 -47.588196 -78.669486 -29.826344 -34.268759 -125.79841 0 21100 -125.79843 -125.79843 -0.82247471 0.47430324 -1.7574784 -1.184249 -125.79843 0 21200 -125.79843 -125.79843 -0.023097771 -0.029845541 -0.014067547 -0.025380224 -125.79843 0 21300 -125.79843 -125.79843 -0.00072385115 0.0019467633 -0.0011497969 -0.0029685198 -125.79843 0 21336 -125.79843 -125.79843 -0.00095469934 -2.7962223e-05 -0.0012711933 -0.0015649425 -125.79843 0 Loop time of 0.757142 on 1 procs for 341 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 = -125.798382205 -125.798432962 -125.798432962 Force two-norm initial, final = 0.106212 5.00845e-06 Force max component initial, final = 0.0900452 3.85687e-06 Final line search alpha, max atom move = 1 3.85687e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64599 | 0.64599 | 0.64599 | 0.0 | 85.32 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 5.24 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 2.50 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.05 Other | | 0.05211 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 21336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21336 -125.79183 -125.79183 13.599166 -11.722413 16.674511 35.845399 -125.79183 0 21400 -125.79188 -125.79188 -1.7199767 -2.7732327 -1.0671529 -1.3195447 -125.79188 0 21500 -125.79188 -125.79188 0.027710428 0.035076945 0.035208102 0.012846237 -125.79188 0 21600 -125.79188 -125.79188 -0.058866526 -0.035487101 -0.034805637 -0.10630684 -125.79188 0 21700 -125.79188 -125.79188 -0.081720581 -0.039639447 -0.075305375 -0.13021692 -125.79188 0 21800 -125.79188 -125.79188 0.0074379221 0.008241616 0.0067358503 0.0073363 -125.79188 0 21900 -125.79188 -125.79188 -3.4799245e-05 0.00011867996 -0.00016009485 -6.2982841e-05 -125.79188 0 22000 -125.79188 -125.79188 -2.4047258e-06 -6.3497721e-06 -4.39682e-06 3.5324148e-06 -125.79188 0 22052 -125.79188 -125.79188 -2.7171227e-08 -9.689483e-08 6.9672514e-08 -5.4291367e-08 -125.79188 0 Loop time of 1.21761 on 1 procs for 716 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 = -125.791828829 -125.791877578 -125.791877578 Force two-norm initial, final = 0.103704 1.02375e-09 Force max component initial, final = 0.0883464 2.38825e-10 Final line search alpha, max atom move = 1 2.38825e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 86.13 Neigh | 0.016492 | 0.016492 | 0.016492 | 0.0 | 1.35 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 3.85 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.1046 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 22052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22052 -125.78543 -125.78543 14.946379 -10.576666 19.355638 36.060164 -125.78543 0 22100 -125.78548 -125.78548 -0.020639765 -0.51908913 -0.013016461 0.47018629 -125.78548 0 22200 -125.78548 -125.78548 0.14529409 -0.08149162 0.27759141 0.23978249 -125.78548 0 22300 -125.78548 -125.78548 0.092677495 0.15947572 -0.047493506 0.16605027 -125.78548 0 22400 -125.78548 -125.78548 0.11942402 0.23048696 0.15440505 -0.026619948 -125.78548 0 22500 -125.78548 -125.78548 -0.0028716575 -0.0013411303 -0.0038186032 -0.0034552391 -125.78548 0 22600 -125.78548 -125.78548 -2.9220471e-05 -3.3926506e-05 -0.00011500401 6.12691e-05 -125.78548 0 22700 -125.78548 -125.78548 -6.5997959e-05 -3.4052689e-05 -9.5426509e-05 -6.8514678e-05 -125.78548 0 22800 -125.78548 -125.78548 -4.0908365e-07 -2.9220725e-07 -5.7895587e-08 -8.7714811e-07 -125.78548 0 22844 -125.78548 -125.78548 4.2901682e-08 5.0986697e-08 1.9847987e-08 5.7870362e-08 -125.78548 0 Loop time of 1.12345 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.78543393 -125.785481908 -125.785481908 Force two-norm initial, final = 0.106147 1.96888e-10 Force max component initial, final = 0.0888787 1.42635e-10 Final line search alpha, max atom move = 1 1.42635e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94034 | 0.94034 | 0.94034 | 0.0 | 83.70 Neigh | 0.019843 | 0.019843 | 0.019843 | 0.0 | 1.77 Comm | 0.04216 | 0.04216 | 0.04216 | 0.0 | 3.75 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.1201 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 22844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22844 -125.77921 -125.77921 12.953791 -10.682087 15.382468 34.16099 -125.77921 0 22900 -125.77925 -125.77925 0.33357996 0.29257933 0.22150211 0.48665843 -125.77925 0 23000 -125.77926 -125.77926 -0.034958058 0.11304455 -0.10303963 -0.11487909 -125.77926 0 23100 -125.77926 -125.77926 -0.0051173739 -0.17590761 0.14695773 0.013597752 -125.77926 0 23200 -125.77926 -125.77926 -0.0073539703 -0.021333605 -0.015126049 0.014397743 -125.77926 0 23300 -125.77926 -125.77926 -0.0004252602 0.008781731 -0.0059147485 -0.0041427632 -125.77926 0 23400 -125.77926 -125.77926 -2.3574531e-05 -9.6982029e-06 1.1300948e-05 -7.2326339e-05 -125.77926 0 23500 -125.77926 -125.77926 -3.5431118e-06 -1.078078e-05 -2.1160956e-06 2.2675401e-06 -125.77926 0 23600 -125.77926 -125.77926 3.7492891e-08 2.7458935e-07 9.9369542e-07 -1.1558061e-06 -125.77926 0 23700 -125.77926 -125.77926 -7.5571419e-10 1.3341891e-09 -9.3581033e-11 -3.5077506e-09 -125.77926 0 23723 -125.77926 -125.77926 -3.9865869e-09 -7.7995963e-09 5.5943162e-10 -4.7195962e-09 -125.77926 0 Loop time of 1.98428 on 1 procs for 879 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 = -125.779211395 -125.779255499 -125.779255499 Force two-norm initial, final = 0.098009 2.38308e-11 Force max component initial, final = 0.084201 1.92256e-11 Final line search alpha, max atom move = 1 1.92256e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6343 | 1.6343 | 1.6343 | 0.0 | 82.36 Neigh | 0.037875 | 0.037875 | 0.037875 | 0.0 | 1.91 Comm | 0.070899 | 0.070899 | 0.070899 | 0.0 | 3.57 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.05 Other | | 0.24 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 23723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23723 -125.77317 -125.77317 12.584756 -10.173591 14.73619 33.191668 -125.77317 0 23800 -125.77321 -125.77321 0.012663835 0.041773792 -0.069592947 0.06581066 -125.77321 0 23900 -125.77321 -125.77321 0.039481154 0.061348401 0.019047997 0.038047062 -125.77321 0 24000 -125.77321 -125.77321 0.0049294505 0.008024669 0.0011031575 0.0056605249 -125.77321 0 24100 -125.77321 -125.77321 1.0849767e-07 -9.2002232e-06 -1.0600758e-05 2.0126474e-05 -125.77321 0 24156 -125.77321 -125.77321 7.9314211e-09 2.2344444e-08 5.3623165e-09 -3.912497e-09 -125.77321 0 Loop time of 0.766842 on 1 procs for 433 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 = -125.77317102 -125.773212582 -125.773212582 Force two-norm initial, final = 0.0948934 1.36388e-10 Force max component initial, final = 0.0818145 5.50797e-11 Final line search alpha, max atom move = 1 5.50797e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60676 | 0.60676 | 0.60676 | 0.0 | 79.12 Neigh | 0.044837 | 0.044837 | 0.044837 | 0.0 | 5.85 Comm | 0.02234 | 0.02234 | 0.02234 | 0.0 | 2.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.09237 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48709 ave 48709 max 48709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48709 Ave neighs/atom = 419.905 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 : 24156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24156 -125.76733 -125.76733 14.661448 -9.0816673 17.545266 35.520745 -125.76733 0 24200 -125.76737 -125.76737 -0.19273837 -0.74530673 0.78632363 -0.61923202 -125.76737 0 24300 -125.76737 -125.76737 0.39861253 0.35489411 0.094322506 0.74662099 -125.76737 0 24400 -125.76737 -125.76737 -0.26153579 -0.25433207 -0.29547984 -0.23479545 -125.76737 0 24500 -125.76737 -125.76737 0.037565164 0.06462636 0.066932944 -0.01886381 -125.76737 0 24600 -125.76737 -125.76737 -0.0007466927 -0.005771457 -0.00099903642 0.0045304154 -125.76737 0 24700 -125.76737 -125.76737 -8.0145819e-05 7.8165087e-05 0.00090144935 -0.0012200519 -125.76737 0 24800 -125.76737 -125.76737 1.2498164e-05 3.6740014e-07 5.6632851e-06 3.1463807e-05 -125.76737 0 24895 -125.76737 -125.76737 6.5566677e-06 -8.7639009e-07 1.6106038e-06 1.8935789e-05 -125.76737 0 Loop time of 1.16099 on 1 procs for 739 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 = -125.767331759 -125.767373682 -125.767373682 Force two-norm initial, final = 0.101912 4.69876e-08 Force max component initial, final = 0.0875583 4.66764e-08 Final line search alpha, max atom move = 1 4.66764e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97939 | 0.97939 | 0.97939 | 0.0 | 84.36 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 3.15 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 3.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.1065 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 24895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24895 -125.76171 -125.76171 11.748458 -9.1653787 13.412164 30.99859 -125.76171 0 24900 -125.76173 -125.76173 -41.310077 -65.378425 -29.672261 -28.879546 -125.76173 0 25000 -125.76175 -125.76175 0.030030156 0.05014065 -0.077666227 0.11761605 -125.76175 0 25100 -125.76175 -125.76175 -0.24287271 -0.15578398 -0.38049835 -0.1923358 -125.76175 0 25200 -125.76175 -125.76175 -0.003526307 -0.0057090021 0.0037570529 -0.0086269717 -125.76175 0 25300 -125.76175 -125.76175 -1.3240949e-07 1.0426654e-05 -1.1436086e-05 6.1220324e-07 -125.76175 0 25400 -125.76175 -125.76175 -7.7172945e-11 1.6765058e-10 -6.235862e-10 2.2441679e-10 -125.76175 0 25440 -125.76175 -125.76175 -1.5100733e-08 -8.6972958e-09 -1.9456563e-08 -1.7148341e-08 -125.76175 0 Loop time of 1.1136 on 1 procs for 545 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 = -125.761711903 -125.761748072 -125.761748072 Force two-norm initial, final = 0.0880809 6.75666e-11 Force max component initial, final = 0.0764141 4.79631e-11 Final line search alpha, max atom move = 1 4.79631e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85792 | 0.85792 | 0.85792 | 0.0 | 77.04 Neigh | 0.022674 | 0.022674 | 0.022674 | 0.0 | 2.04 Comm | 0.048992 | 0.048992 | 0.048992 | 0.0 | 4.40 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.1833 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 25440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25440 -125.75631 -125.75631 11.298435 -8.6746813 12.755673 29.814315 -125.75631 0 25500 -125.75634 -125.75634 0.050461499 -0.16806307 0.19097944 0.12846812 -125.75634 0 25600 -125.75634 -125.75634 -0.072979958 -0.040308463 -0.04364741 -0.134984 -125.75634 0 25700 -125.75634 -125.75634 -0.0041729712 0.00069292638 0.00053092696 -0.013742767 -125.75634 0 25800 -125.75634 -125.75634 -0.0048656184 0.0056217286 0.011975128 -0.032193711 -125.75634 0 25900 -125.75634 -125.75634 -0.00023884297 0.00016083183 -0.00069007855 -0.00018728218 -125.75634 0 26000 -125.75634 -125.75634 -2.0361822e-06 -5.7433267e-08 -4.3116438e-06 -1.7394696e-06 -125.75634 0 26100 -125.75634 -125.75634 -3.3857515e-08 -3.0433655e-07 2.4844728e-07 -4.5683269e-08 -125.75634 0 Loop time of 1.11558 on 1 procs for 660 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 = -125.756309415 -125.756342829 -125.756342829 Force two-norm initial, final = 0.0844944 9.82144e-10 Force max component initial, final = 0.073497 7.50268e-10 Final line search alpha, max atom move = 1 7.50268e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94282 | 0.94282 | 0.94282 | 0.0 | 84.51 Neigh | 0.019015 | 0.019015 | 0.019015 | 0.0 | 1.70 Comm | 0.037513 | 0.037513 | 0.037513 | 0.0 | 3.36 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.07 Other | | 0.1153 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 26100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26100 -125.75114 -125.75114 10.826092 -8.1895252 12.097268 28.570533 -125.75114 0 26200 -125.75117 -125.75117 -0.505419 -0.14494155 -0.70185522 -0.66946023 -125.75117 0 26300 -125.75117 -125.75117 -0.089059691 -0.067959941 -0.22129845 0.022079318 -125.75117 0 26400 -125.75117 -125.75117 -0.035466866 -0.10970506 -0.029256552 0.03256101 -125.75117 0 26500 -125.75117 -125.75117 0.0013146787 0.00024831596 0.0019135335 0.0017821868 -125.75117 0 26600 -125.75117 -125.75117 0.00075443487 0.0011041578 0.0003637577 0.00079538906 -125.75117 0 26700 -125.75117 -125.75117 1.7234003e-05 1.4948284e-05 1.8501627e-05 1.8252098e-05 -125.75117 0 26745 -125.75117 -125.75117 -5.2406589e-07 -1.7662293e-06 -1.3850992e-06 1.5791308e-06 -125.75117 0 Loop time of 1.63377 on 1 procs for 645 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 = -125.751137341 -125.751167988 -125.751167988 Force two-norm initial, final = 0.0807774 1.397e-08 Force max component initial, final = 0.0704329 4.35433e-09 Final line search alpha, max atom move = 1 4.35433e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3793 | 1.3793 | 1.3793 | 0.0 | 84.42 Neigh | 0.01755 | 0.01755 | 0.01755 | 0.0 | 1.07 Comm | 0.087817 | 0.087817 | 0.087817 | 0.0 | 5.38 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.1483 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26745 -125.7462 -125.7462 10.333509 -7.7097132 11.43757 27.272671 -125.7462 0 26800 -125.74623 -125.74623 0.11904314 1.7233329 -1.6459386 0.27973508 -125.74623 0 26900 -125.74623 -125.74623 0.20396392 0.2486268 0.069192386 0.29407257 -125.74623 0 27000 -125.74623 -125.74623 0.27241624 0.033360256 0.29327902 0.49060945 -125.74623 0 27100 -125.74623 -125.74623 0.046947113 0.032675102 0.055086585 0.053079653 -125.74623 0 27200 -125.74623 -125.74623 0.030020215 0.069222839 0.085606474 -0.064768669 -125.74623 0 27300 -125.74623 -125.74623 0.026282694 0.016752246 0.051369044 0.010726791 -125.74623 0 27400 -125.74623 -125.74623 0.009208627 -0.002049787 0.014858152 0.014817516 -125.74623 0 27500 -125.74623 -125.74623 -3.9154475e-05 4.1209351e-05 4.1222611e-05 -0.00019989539 -125.74623 0 27600 -125.74623 -125.74623 9.233387e-10 -4.1772097e-08 -1.0265621e-09 4.5568675e-08 -125.74623 0 27700 -125.74623 -125.74623 -2.464209e-09 -1.0814329e-09 -6.6188032e-09 3.0760903e-10 -125.74623 0 27781 -125.74623 -125.74623 -2.1598159e-09 -1.077041e-09 -3.6478952e-09 -1.7545114e-09 -125.74623 0 Loop time of 1.88054 on 1 procs for 1036 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 = -125.746204691 -125.746232587 -125.746232587 Force two-norm initial, final = 0.0769417 1.21786e-11 Force max component initial, final = 0.0672353 8.99334e-12 Final line search alpha, max atom move = 1 8.99334e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5731 | 1.5731 | 1.5731 | 0.0 | 83.65 Neigh | 0.027832 | 0.027832 | 0.027832 | 0.0 | 1.48 Comm | 0.068645 | 0.068645 | 0.068645 | 0.0 | 3.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.06 Other | | 0.2095 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 27781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27781 -125.74152 -125.74152 9.8226239 -7.2350233 10.777119 25.925776 -125.74152 0 27800 -125.74154 -125.74154 3.4669851 3.9392806 2.7570592 3.7046154 -125.74154 0 27900 -125.74154 -125.74154 -0.0070429348 -0.013930087 -0.026553893 0.019355175 -125.74154 0 28000 -125.74154 -125.74154 -0.00071343244 -0.0018622201 -0.00048638429 0.00020830706 -125.74154 0 28063 -125.74154 -125.74154 -0.0001997631 -0.00035392169 -0.00011796836 -0.00012739925 -125.74154 0 Loop time of 0.818644 on 1 procs for 282 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 = -125.741519564 -125.741544749 -125.741544749 Force two-norm initial, final = 0.0729987 1.08925e-06 Force max component initial, final = 0.0639165 8.72577e-07 Final line search alpha, max atom move = 1 8.72577e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62582 | 0.62582 | 0.62582 | 0.0 | 76.45 Neigh | 0.051465 | 0.051465 | 0.051465 | 0.0 | 6.29 Comm | 0.015681 | 0.015681 | 0.015681 | 0.0 | 1.92 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.04 Other | | 0.1253 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48725 Ave neighs/atom = 420.043 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 : 28063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28063 -125.73709 -125.73709 9.2950252 -6.7655797 10.116239 24.534416 -125.73709 0 28100 -125.73711 -125.73711 0.15439213 -1.2654074 0.33273293 1.3958509 -125.73711 0 28200 -125.73711 -125.73711 -0.050949802 -0.092873974 0.01915979 -0.079135221 -125.73711 0 28300 -125.73711 -125.73711 0.016312088 -0.034146952 0.016309613 0.066773605 -125.73711 0 28400 -125.73711 -125.73711 0.016723855 0.037141381 -0.0025656593 0.015595844 -125.73711 0 28500 -125.73711 -125.73711 -1.466551e-06 -1.8421199e-05 7.4863972e-06 6.5351485e-06 -125.73711 0 28600 -125.73711 -125.73711 -2.1305491e-07 -2.9461403e-06 8.6974551e-06 -6.3904795e-06 -125.73711 0 28700 -125.73711 -125.73711 1.9532388e-09 -1.8304873e-08 -6.3840953e-09 3.0548685e-08 -125.73711 0 28764 -125.73711 -125.73711 -2.7315855e-09 -1.4409216e-08 8.6294842e-09 -2.4150249e-09 -125.73711 0 Loop time of 1.39409 on 1 procs for 701 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 = -125.737089221 -125.737111757 -125.737111757 Force two-norm initial, final = 0.0689585 4.23199e-11 Force max component initial, final = 0.0604878 3.55261e-11 Final line search alpha, max atom move = 1 3.55261e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 82.99 Neigh | 0.059341 | 0.059341 | 0.059341 | 0.0 | 4.26 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 2.53 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.1416 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 28764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28764 -125.73292 -125.73292 8.7529739 -6.3000745 9.4556643 23.103332 -125.73292 0 28800 -125.73294 -125.73294 -0.23867164 0.020532346 -0.2687739 -0.46777337 -125.73294 0 28900 -125.73294 -125.73294 -0.087638813 -0.38087975 0.033704857 0.084258448 -125.73294 0 29000 -125.73294 -125.73294 -0.088501405 0.023829136 -0.31548819 0.026154837 -125.73294 0 29100 -125.73294 -125.73294 -0.042052269 -0.13553808 -0.041517868 0.050899138 -125.73294 0 29200 -125.73294 -125.73294 0.0034565076 -0.011072943 0.0065513414 0.014891124 -125.73294 0 29300 -125.73294 -125.73294 0.0027888558 0.00044945769 -0.00076345786 0.0086805674 -125.73294 0 29400 -125.73294 -125.73294 0.0002505964 0.00068004028 9.0347707e-05 -1.8598785e-05 -125.73294 0 29500 -125.73294 -125.73294 4.3311761e-07 -3.7005367e-06 4.9528103e-06 4.7079219e-08 -125.73294 0 29600 -125.73294 -125.73294 -1.661218e-08 -1.0647476e-08 -1.3301946e-09 -3.785887e-08 -125.73294 0 29700 -125.73294 -125.73294 4.5421209e-09 -5.0273674e-09 1.6684958e-09 1.6985234e-08 -125.73294 0 29738 -125.73294 -125.73294 4.7454405e-09 3.9169364e-09 2.8702907e-09 7.4490943e-09 -125.73294 0 Loop time of 1.45173 on 1 procs for 974 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 = -125.732920156 -125.732940126 -125.732940126 Force two-norm initial, final = 0.0648314 2.34989e-11 Force max component initial, final = 0.056961 1.83656e-11 Final line search alpha, max atom move = 1 1.83656e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 83.64 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 0.92 Comm | 0.057271 | 0.057271 | 0.057271 | 0.0 | 3.95 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.07 Other | | 0.1655 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 29738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29738 -125.72902 -125.72902 8.1974006 -5.8393096 8.7953398 21.636172 -125.72902 0 29800 -125.72904 -125.72904 -0.23186103 -0.28656007 -0.31690773 -0.092115285 -125.72904 0 29900 -125.72904 -125.72904 -0.04774447 -0.067265913 -0.1340564 0.058088903 -125.72904 0 30000 -125.72904 -125.72904 0.0066678119 0.004696635 0.0048869898 0.010419811 -125.72904 0 30100 -125.72904 -125.72904 -6.6007175e-05 4.4494485e-05 -0.00017188935 -7.0626657e-05 -125.72904 0 30200 -125.72904 -125.72904 2.7961389e-07 -2.1528649e-06 3.495843e-06 -5.0413635e-07 -125.72904 0 30223 -125.72904 -125.72904 -6.2967896e-08 -1.0836649e-07 -9.4438277e-08 1.3901079e-08 -125.72904 0 Loop time of 0.851163 on 1 procs for 485 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 = -125.729018161 -125.729035666 -125.729035666 Force two-norm initial, final = 0.0606258 3.4678e-09 Force max component initial, final = 0.0533449 6.7198e-10 Final line search alpha, max atom move = 1 6.7198e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73016 | 0.73016 | 0.73016 | 0.0 | 85.78 Neigh | 0.018749 | 0.018749 | 0.018749 | 0.0 | 2.20 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 3.05 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.07 Other | | 0.07561 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48773 ave 48773 max 48773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48773 Ave neighs/atom = 420.457 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 : 30223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30223 -125.72539 -125.72539 6.8025962 -7.6866175 8.0893221 20.005084 -125.72539 0 30300 -125.7254 -125.7254 -0.12725948 -0.12714727 -0.11389975 -0.14073143 -125.7254 0 30400 -125.72541 -125.72541 0.0022561629 0.00039341334 -0.00074380416 0.0071188796 -125.72541 0 30500 -125.72541 -125.72541 0.0024368298 0.0015247153 0.0018866297 0.0038991443 -125.72541 0 30600 -125.72541 -125.72541 6.4280591e-09 5.4769651e-07 -4.9086102e-07 -3.7551304e-08 -125.72541 0 30653 -125.72541 -125.72541 2.7382352e-09 -8.5796488e-09 -3.6277263e-09 2.0422081e-08 -125.72541 0 Loop time of 0.579337 on 1 procs for 430 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 = -125.725390056 -125.725405064 -125.725405064 Force two-norm initial, final = 0.0576192 6.11372e-11 Force max component initial, final = 0.0493245 5.03523e-11 Final line search alpha, max atom move = 1 5.03523e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48742 | 0.48742 | 0.48742 | 0.0 | 84.13 Neigh | 0.010365 | 0.010365 | 0.010365 | 0.0 | 1.79 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 3.62 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.07 Other | | 0.06006 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 30653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30653 -125.72205 -125.72205 7.0445733 -4.9507905 7.4766019 18.607909 -125.72205 0 30700 -125.72206 -125.72206 0.96256054 2.660138 1.7695733 -1.5420297 -125.72206 0 30800 -125.72206 -125.72206 -0.013760772 -0.029112154 -0.01708506 0.0049148991 -125.72206 0 30900 -125.72206 -125.72206 -0.042482261 -0.029447752 -0.038540874 -0.059458158 -125.72206 0 31000 -125.72206 -125.72206 0.00039673361 0.00021326875 0.00037266485 0.00060426722 -125.72206 0 31100 -125.72206 -125.72206 -2.4079267e-06 -1.6298697e-05 8.5757483e-06 4.9916806e-07 -125.72206 0 31200 -125.72206 -125.72206 -9.192244e-09 -7.4363866e-09 -9.6976948e-09 -1.0442651e-08 -125.72206 0 31241 -125.72206 -125.72206 3.0812796e-09 1.3617251e-08 -4.5724174e-09 1.9900492e-10 -125.72206 0 Loop time of 1.0332 on 1 procs for 588 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 = -125.722046097 -125.722059567 -125.722059567 Force two-norm initial, final = 0.0520223 3.67292e-11 Force max component initial, final = 0.0458804 3.3576e-11 Final line search alpha, max atom move = 1 3.3576e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89453 | 0.89453 | 0.89453 | 0.0 | 86.58 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.39 Comm | 0.029103 | 0.029103 | 0.029103 | 0.0 | 2.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.09444 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 31241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31241 -125.719 -125.719 6.4426585 -4.5253583 6.8130407 17.040293 -125.719 0 31300 -125.71901 -125.71901 0.016876166 0.066688995 -0.012737562 -0.0033229361 -125.71901 0 31400 -125.71901 -125.71901 -0.069642849 -0.079429144 -0.034357017 -0.095142387 -125.71901 0 31500 -125.71901 -125.71901 -0.00046916479 -0.00036313642 -0.00050476216 -0.00053959579 -125.71901 0 31600 -125.71901 -125.71901 -7.5688326e-08 -5.2739563e-06 6.5918704e-06 -1.5449791e-06 -125.71901 0 31686 -125.71901 -125.71901 -9.7727623e-09 -1.7291629e-08 -1.0027708e-08 -1.99895e-09 -125.71901 0 Loop time of 0.633393 on 1 procs for 445 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 = -125.719000629 -125.719011488 -125.719011488 Force two-norm initial, final = 0.0476069 5.35024e-11 Force max component initial, final = 0.0420162 4.26369e-11 Final line search alpha, max atom move = 1 4.26369e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52867 | 0.52867 | 0.52867 | 0.0 | 83.47 Neigh | 0.006635 | 0.006635 | 0.006635 | 0.0 | 1.05 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 3.56 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.07501 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 31686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31686 -125.71624 -125.71624 5.8471285 -4.0795459 6.156263 15.464668 -125.71624 0 31700 -125.71625 -125.71625 0.71579462 2.1090067 -1.8687204 1.9070975 -125.71625 0 31800 -125.71625 -125.71625 0.040054605 0.004715206 0.17492638 -0.05947777 -125.71625 0 31900 -125.71625 -125.71625 0.026144819 0.089249313 -0.043353377 0.03253852 -125.71625 0 32000 -125.71625 -125.71625 0.0027112161 -0.0019437179 0.020073277 -0.0099959112 -125.71625 0 32100 -125.71625 -125.71625 0.0010782158 0.00095921875 0.0010781838 0.0011972448 -125.71625 0 32200 -125.71625 -125.71625 3.5519306e-05 1.5194698e-05 1.796573e-05 7.3397489e-05 -125.71625 0 32300 -125.71625 -125.71625 1.9904845e-06 2.787392e-06 2.5515034e-06 6.3255819e-07 -125.71625 0 32400 -125.71625 -125.71625 8.4867167e-09 -2.7224516e-09 1.4169701e-08 1.40129e-08 -125.71625 0 32500 -125.71625 -125.71625 -4.1276457e-09 -8.3008679e-09 -5.5629205e-09 1.4808515e-09 -125.71625 0 32531 -125.71625 -125.71625 -3.0942028e-11 -1.8303814e-10 -8.7091168e-11 1.7730323e-10 -125.71625 0 Loop time of 1.37708 on 1 procs for 845 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 = -125.716238856 -125.7162478 -125.7162478 Force two-norm initial, final = 0.0431664 1.32877e-12 Force max component initial, final = 0.0381318 4.51333e-13 Final line search alpha, max atom move = 1 4.51333e-13 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 86.00 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 0.88 Comm | 0.041754 | 0.041754 | 0.041754 | 0.0 | 3.03 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1378 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 32531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32531 -125.71376 -125.71376 5.2444069 -3.636751 5.5005616 13.86941 -125.71376 0 32600 -125.71377 -125.71377 -0.13306548 -0.25604561 -0.047709823 -0.095441013 -125.71377 0 32700 -125.71377 -125.71377 0.15287102 0.26400307 -0.017032365 0.21164234 -125.71377 0 32800 -125.71377 -125.71377 -0.011946847 -0.011782235 -0.0086303965 -0.015427908 -125.71377 0 32900 -125.71377 -125.71377 -2.3314041e-05 0.00071334791 -0.00080291391 1.9623883e-05 -125.71377 0 33000 -125.71377 -125.71377 -2.7404444e-09 3.6715952e-09 -1.0451087e-08 -1.4418411e-09 -125.71377 0 33100 -125.71377 -125.71377 -7.3192929e-09 -8.5722659e-09 -6.9033997e-09 -6.4822129e-09 -125.71377 0 33122 -125.71377 -125.71377 1.4492852e-09 2.0017678e-09 3.4888453e-09 -1.1427576e-09 -125.71377 0 Loop time of 0.790478 on 1 procs for 591 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 = -125.713764401 -125.713771597 -125.713771597 Force two-norm initial, final = 0.0386837 1.13561e-11 Force max component initial, final = 0.0341989 8.60281e-12 Final line search alpha, max atom move = 1 8.60281e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67025 | 0.67025 | 0.67025 | 0.0 | 84.79 Neigh | 0.0075915 | 0.0075915 | 0.0075915 | 0.0 | 0.96 Comm | 0.028792 | 0.028792 | 0.028792 | 0.0 | 3.64 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.08305 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33122 -125.71158 -125.71158 4.6354765 -3.1966911 4.8459564 12.257164 -125.71158 0 33200 -125.71159 -125.71159 0.016647238 -0.061184782 0.10085566 0.010270841 -125.71159 0 33300 -125.71159 -125.71159 -0.025949086 -0.08047838 0.0061145476 -0.0034834258 -125.71159 0 33400 -125.71159 -125.71159 -0.11509381 -0.11365717 -0.15775189 -0.073872382 -125.71159 0 33500 -125.71159 -125.71159 0.00077587229 0.011733036 -0.0053930204 -0.0040123983 -125.71159 0 33600 -125.71159 -125.71159 -2.3628971e-05 0.0018300339 -0.0017430228 -0.00015789801 -125.71159 0 33700 -125.71159 -125.71159 -1.1924234e-07 1.6115464e-07 -4.7486226e-07 -4.4019392e-08 -125.71159 0 33800 -125.71159 -125.71159 1.6121882e-08 -1.6140203e-07 -1.3437965e-07 3.4414732e-07 -125.71159 0 33900 -125.71159 -125.71159 -2.706608e-09 -3.259777e-09 -2.0368715e-09 -2.8231754e-09 -125.71159 0 33957 -125.71159 -125.71159 -5.3239725e-09 -4.2622921e-09 -6.4235357e-09 -5.2860898e-09 -125.71159 0 Loop time of 1.69344 on 1 procs for 835 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 = -125.711579929 -125.711585552 -125.711585552 Force two-norm initial, final = 0.0341647 2.32247e-11 Force max component initial, final = 0.0302239 1.58394e-11 Final line search alpha, max atom move = 1 1.58394e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 83.18 Neigh | 0.017226 | 0.017226 | 0.017226 | 0.0 | 1.02 Comm | 0.056411 | 0.056411 | 0.056411 | 0.0 | 3.33 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.2101 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 33957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33957 -125.70969 -125.70969 4.0212584 -2.7590827 4.1924375 10.630421 -125.70969 0 34000 -125.70969 -125.70969 -0.027179166 0.042436162 -0.047253548 -0.07672011 -125.70969 0 34100 -125.70969 -125.70969 -0.01477481 0.0099599547 -0.024480117 -0.029804267 -125.70969 0 34200 -125.70969 -125.70969 -0.018835883 -0.034410251 -0.010810246 -0.011287152 -125.70969 0 34300 -125.70969 -125.70969 -0.037814117 -0.056044295 -0.041688088 -0.015709969 -125.70969 0 34400 -125.70969 -125.70969 -0.00018918866 -0.00019688925 -0.00015310771 -0.00021756903 -125.70969 0 34500 -125.70969 -125.70969 -2.5561536e-06 -2.4575548e-06 -2.1429526e-06 -3.0679534e-06 -125.70969 0 34594 -125.70969 -125.70969 -1.2783612e-09 -3.2390312e-10 4.3143792e-10 -3.9426183e-09 -125.70969 0 Loop time of 1.07418 on 1 procs for 637 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 = -125.70968772 -125.709691954 -125.709691954 Force two-norm initial, final = 0.0296148 1.81097e-11 Force max component initial, final = 0.0262129 9.72186e-12 Final line search alpha, max atom move = 1 9.72186e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91645 | 0.91645 | 0.91645 | 0.0 | 85.32 Neigh | 0.0093362 | 0.0093362 | 0.0093362 | 0.0 | 0.87 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 3.36 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.1113 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48805 ave 48805 max 48805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48805 Ave neighs/atom = 420.733 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 : 34594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34594 -125.70809 -125.70809 3.4026199 -2.3236418 3.5399694 8.991532 -125.70809 0 34600 -125.70809 -125.70809 -0.30716947 -1.7398779 3.0778782 -2.2595088 -125.70809 0 34700 -125.70809 -125.70809 -0.095876447 -0.03376291 -0.24032298 -0.013543452 -125.70809 0 34800 -125.70809 -125.70809 -0.01601428 -0.0086077429 -0.038990255 -0.00044484117 -125.70809 0 34900 -125.70809 -125.70809 -0.014020947 0.00047919025 -0.034826984 -0.0077150471 -125.70809 0 35000 -125.70809 -125.70809 -0.00021333978 0.0011546432 0.00033002434 -0.0021246869 -125.70809 0 35092 -125.70809 -125.70809 -2.4367309e-07 1.2808014e-06 -1.5935308e-06 -4.1828988e-07 -125.70809 0 Loop time of 0.865984 on 1 procs for 498 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 = -125.708089694 -125.708092728 -125.708092728 Force two-norm initial, final = 0.0250392 1.40665e-08 Force max component initial, final = 0.0221719 3.92947e-09 Final line search alpha, max atom move = 1 3.92947e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73131 | 0.73131 | 0.73131 | 0.0 | 84.45 Neigh | 0.0061762 | 0.0061762 | 0.0061762 | 0.0 | 0.71 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 3.17 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.07 Other | | 0.1004 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48821 ave 48821 max 48821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48821 Ave neighs/atom = 420.871 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 : 35092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35092 -125.70679 -125.70679 2.7803815 -1.8900827 2.8884935 7.3427337 -125.70679 0 35100 -125.70679 -125.70679 0.0097578374 0.64259707 -0.35574606 -0.25757749 -125.70679 0 35200 -125.70679 -125.70679 -0.042188852 -0.053735081 -0.05508633 -0.017745145 -125.70679 0 35300 -125.70679 -125.70679 -0.0079020384 -0.0064586048 -0.0087306312 -0.0085168791 -125.70679 0 35360 -125.70679 -125.70679 -0.0080124076 -0.0034978616 -0.0095711655 -0.010968196 -125.70679 0 Loop time of 0.652054 on 1 procs for 268 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 = -125.706787438 -125.706789465 -125.706789465 Force two-norm initial, final = 0.0204428 5.72772e-05 Force max component initial, final = 0.0181064 2.70463e-05 Final line search alpha, max atom move = 1 2.70463e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54439 | 0.54439 | 0.54439 | 0.0 | 83.49 Neigh | 0.0050523 | 0.0050523 | 0.0050523 | 0.0 | 0.77 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.04 Other | | 0.07757 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 35360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35360 -125.70578 -125.70578 2.1473323 -1.4616375 2.2283907 5.6752436 -125.70578 0 35400 -125.70578 -125.70578 0.18621156 0.17896687 0.10525513 0.27441267 -125.70578 0 35500 -125.70578 -125.70578 -0.0034693922 -0.006683402 -0.00092780156 -0.0027969729 -125.70578 0 35600 -125.70578 -125.70578 -0.00055190187 -0.00043933869 -0.000433831 -0.00078253593 -125.70578 0 35700 -125.70578 -125.70578 2.8003295e-05 0.00010614155 -7.2057169e-05 4.9925504e-05 -125.70578 0 35761 -125.70578 -125.70578 -2.258198e-08 -2.5723356e-08 -6.6966383e-09 -3.5325946e-08 -125.70578 0 Loop time of 0.735941 on 1 procs for 401 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 = -125.705782212 -125.705783442 -125.705783442 Force two-norm initial, final = 0.0158023 2.55732e-09 Force max component initial, final = 0.0139946 7.22744e-10 Final line search alpha, max atom move = 1 7.22744e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 85.17 Neigh | 0.0033002 | 0.0033002 | 0.0033002 | 0.0 | 0.45 Comm | 0.050321 | 0.050321 | 0.050321 | 0.0 | 6.84 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.055 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 35761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35761 -125.70509 -125.70509 -0.13190428 -4.1411404 0.75098991 2.9944376 -125.70509 0 35800 -125.70509 -125.70509 -0.15453912 0.06879587 -0.10348494 -0.42892828 -125.70509 0 35900 -125.70509 -125.70509 -0.0036939765 0.0002434529 7.4375065e-05 -0.011399757 -125.70509 0 36000 -125.70509 -125.70509 -0.0011605811 -0.0033858642 -0.00082630728 0.00073042832 -125.70509 0 36092 -125.70509 -125.70509 -0.0024799929 -0.00051965185 -0.0020994715 -0.0048208552 -125.70509 0 Loop time of 0.578012 on 1 procs for 331 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 = -125.705085341 -125.705085834 -125.705085834 Force two-norm initial, final = 0.0129211 1.42993e-05 Force max component initial, final = 0.0102117 1.18878e-05 Final line search alpha, max atom move = 1 1.18878e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49215 | 0.49215 | 0.49215 | 0.0 | 85.15 Neigh | 0.0037253 | 0.0037253 | 0.0037253 | 0.0 | 0.64 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 2.89 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.07 Other | | 0.06496 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 36092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36092 -125.70469 -125.70469 0.88497095 -0.61721513 0.92894732 2.3431807 -125.70469 0 36100 -125.70469 -125.70469 0.20730197 0.37188537 -0.054779319 0.30479985 -125.70469 0 36200 -125.70469 -125.70469 0.0010713646 -0.0053392861 0.011544827 -0.0029914472 -125.70469 0 36300 -125.70469 -125.70469 -5.7735445e-06 6.1267348e-05 -0.00012015855 4.157057e-05 -125.70469 0 36400 -125.70469 -125.70469 -1.0853608e-07 -7.163609e-07 1.496382e-06 -1.1056293e-06 -125.70469 0 36500 -125.70469 -125.70469 -1.0203158e-07 -7.7011434e-07 -5.7200203e-07 1.0360216e-06 -125.70469 0 36594 -125.70469 -125.70469 1.052283e-09 2.0848393e-09 2.3069492e-09 -1.2349395e-09 -125.70469 0 Loop time of 0.814601 on 1 procs for 502 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 = -125.704691985 -125.704692198 -125.704692198 Force two-norm initial, final = 0.00654427 1.20972e-11 Force max component initial, final = 0.0057781 5.68877e-12 Final line search alpha, max atom move = 1 5.68877e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71592 | 0.71592 | 0.71592 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 3.02 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.07 Other | | 0.07339 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 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 : 36594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36594 -125.7046 -125.7046 0.25812835 -0.18781464 0.28242093 0.67977877 -125.7046 0 36600 -125.7046 -125.7046 0.028457904 0.027210618 0.02322566 0.034937434 -125.7046 0 36700 -125.7046 -125.7046 -0.00077408874 -0.0084153247 0.0018541699 0.0042388886 -125.7046 0 36800 -125.7046 -125.7046 -0.00057113999 -0.00044620828 -0.00091170224 -0.00035550945 -125.7046 0 36900 -125.7046 -125.7046 -2.7171975e-06 5.0729779e-06 -1.0913768e-05 -2.310802e-06 -125.7046 0 37000 -125.7046 -125.7046 -5.0496103e-09 -1.2747112e-07 -1.8753019e-07 2.9985248e-07 -125.7046 0 37062 -125.7046 -125.7046 5.5361506e-10 -2.3723827e-10 -9.0204876e-10 2.8001322e-09 -125.7046 0 Loop time of 0.744124 on 1 procs for 468 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 = -125.704598031 -125.704598051 -125.704598051 Force two-norm initial, final = 0.00192113 8.98541e-12 Force max component initial, final = 0.00167629 6.90492e-12 Final line search alpha, max atom move = 1 6.90492e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62951 | 0.62951 | 0.62951 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037369 | 0.037369 | 0.037369 | 0.0 | 5.02 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.07668 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 37062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37062 -125.7048 -125.7048 -0.37113747 0.24060743 -0.36570683 -0.98831301 -125.7048 0 37100 -125.7048 -125.7048 0.0040397182 0.02724585 -0.062116288 0.046989592 -125.7048 0 37200 -125.7048 -125.7048 3.8888821e-05 9.5259913e-05 -0.00027376559 0.00029517214 -125.7048 0 37300 -125.7048 -125.7048 1.7311159e-06 -6.0629346e-06 1.433137e-06 9.8231453e-06 -125.7048 0 37400 -125.7048 -125.7048 2.7841403e-07 5.4060047e-07 7.443205e-08 2.2020958e-07 -125.7048 0 37500 -125.7048 -125.7048 1.2671082e-09 1.126282e-09 8.134405e-10 1.861602e-09 -125.7048 0 37597 -125.7048 -125.7048 -2.0804517e-10 -1.4312903e-10 -1.0572587e-09 5.7625226e-10 -125.7048 0 Loop time of 1.31713 on 1 procs for 535 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 = -125.704803491 -125.704803524 -125.704803524 Force two-norm initial, final = 0.00271557 3.39147e-12 Force max component initial, final = 0.00243711 2.60712e-12 Final line search alpha, max atom move = 1 2.60712e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 4.04 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.089 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 37597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37597 -125.70531 -125.70531 -0.99965504 0.66885614 -1.0134536 -2.6543677 -125.70531 0 37600 -125.70531 -125.70531 0.63780207 -0.71963484 1.465678 1.1673631 -125.70531 0 37700 -125.70531 -125.70531 -0.0087439937 -0.04979015 -0.013709132 0.037267301 -125.70531 0 37800 -125.70531 -125.70531 -0.010740975 -0.010073143 -0.0078833694 -0.014266412 -125.70531 0 37900 -125.70531 -125.70531 0.0012219572 0.001616291 0.0031379611 -0.0010883805 -125.70531 0 38000 -125.70531 -125.70531 -1.374116e-05 0.00054256303 0.00052930972 -0.0011130962 -125.70531 0 38100 -125.70531 -125.70531 -2.5281303e-06 -1.4504144e-05 -1.0377762e-05 1.7297515e-05 -125.70531 0 38142 -125.70531 -125.70531 1.6353237e-07 -1.9605663e-07 6.466166e-07 4.0037155e-08 -125.70531 0 Loop time of 1.03517 on 1 procs for 545 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 = -125.705308223 -125.705308476 -125.705308476 Force two-norm initial, final = 0.00734495 1.71499e-09 Force max component initial, final = 0.00654548 1.59451e-09 Final line search alpha, max atom move = 1 1.59451e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8982 | 0.8982 | 0.8982 | 0.0 | 86.77 Neigh | 0.0025311 | 0.0025311 | 0.0025311 | 0.0 | 0.24 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 2.78 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.105 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 38142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38142 -125.70611 -125.70611 -1.6267311 1.0972175 -1.6609354 -4.3164754 -125.70611 0 38200 -125.70611 -125.70611 -0.0034772449 0.046565397 -0.040829728 -0.016167404 -125.70611 0 38300 -125.70611 -125.70611 0.00019796509 0.0018026538 -0.002991465 0.0017827065 -125.70611 0 38400 -125.70611 -125.70611 -1.1232023e-05 4.9075517e-05 2.1593209e-05 -0.0001043648 -125.70611 0 38500 -125.70611 -125.70611 -5.8775424e-07 7.6052587e-05 -9.3715873e-05 1.5900024e-05 -125.70611 0 38600 -125.70611 -125.70611 1.960188e-08 3.6789411e-08 1.6646594e-09 2.0351569e-08 -125.70611 0 38634 -125.70611 -125.70611 1.5662579e-09 -7.23914e-11 5.4772873e-09 -7.0612216e-10 -125.70611 0 Loop time of 1.13948 on 1 procs for 492 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 = -125.706111813 -125.706112491 -125.706112491 Force two-norm initial, final = 0.0119654 1.75433e-11 Force max component initial, final = 0.0106441 1.35065e-11 Final line search alpha, max atom move = 1 1.35065e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98243 | 0.98243 | 0.98243 | 0.0 | 86.22 Neigh | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.16 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 3.44 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.05 Other | | 0.1153 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 38634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38634 -125.70721 -125.70721 -2.2516645 1.5259792 -2.3082676 -5.9727049 -125.70721 0 38700 -125.70721 -125.70721 -0.16318439 -0.05996234 -0.11550997 -0.31408087 -125.70721 0 38800 -125.70721 -125.70721 -0.034273492 0.0028790462 -0.023346624 -0.082352898 -125.70721 0 38900 -125.70721 -125.70721 0.012581672 0.012819008 0.019293742 0.005632267 -125.70721 0 39000 -125.70721 -125.70721 0.00062972511 0.0030333668 -0.0012164221 7.2230666e-05 -125.70721 0 39100 -125.70721 -125.70721 -7.6416256e-09 3.0258761e-09 2.4303919e-07 -2.6898994e-07 -125.70721 0 39200 -125.70721 -125.70721 2.7093564e-09 6.7174575e-09 3.444249e-10 1.0661869e-09 -125.70721 0 39225 -125.70721 -125.70721 7.5331244e-08 3.7670493e-08 7.1738538e-08 1.165847e-07 -125.70721 0 Loop time of 1.38928 on 1 procs for 591 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 = -125.707213563 -125.707214872 -125.707214872 Force two-norm initial, final = 0.0165725 3.50391e-10 Force max component initial, final = 0.0147282 2.87488e-10 Final line search alpha, max atom move = 1 2.87488e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 80.93 Neigh | 0.0036192 | 0.0036192 | 0.0036192 | 0.0 | 0.26 Comm | 0.081553 | 0.081553 | 0.081553 | 0.0 | 5.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1788 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 39225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39225 -125.70861 -125.70861 -2.8737379 1.9554285 -2.9555553 -7.621087 -125.70861 0 39300 -125.70861 -125.70861 -0.041913404 -0.090199675 -0.11903364 0.0834931 -125.70861 0 39400 -125.70861 -125.70861 -0.056523546 0.010090388 -0.015648491 -0.16401253 -125.70861 0 39500 -125.70861 -125.70861 0.050817507 0.055702982 0.042618883 0.054130657 -125.70861 0 39600 -125.70861 -125.70861 0.00067170885 0.0003114938 -0.0022369872 0.0039406199 -125.70861 0 39700 -125.70861 -125.70861 0.00091786313 0.0014729289 0.00037821994 0.00090244051 -125.70861 0 39800 -125.70861 -125.70861 2.7720637e-08 7.1980137e-08 -1.7869135e-08 2.9050909e-08 -125.70861 0 39861 -125.70861 -125.70861 -1.0636714e-07 -1.0558201e-07 -7.5364886e-08 -1.3815451e-07 -125.70861 0 Loop time of 1.09179 on 1 procs for 636 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 = -125.708612491 -125.708614631 -125.708614631 Force two-norm initial, final = 0.021162 4.73836e-10 Force max component initial, final = 0.0187928 3.40675e-10 Final line search alpha, max atom move = 1 3.40675e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9235 | 0.9235 | 0.9235 | 0.0 | 84.59 Neigh | 0.0068769 | 0.0068769 | 0.0068769 | 0.0 | 0.63 Comm | 0.034705 | 0.034705 | 0.034705 | 0.0 | 3.18 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.1258 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 39861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39861 -125.71031 -125.71031 -3.4922134 2.3858544 -3.6028968 -9.2595978 -125.71031 0 39900 -125.71031 -125.71031 0.060284683 0.08369731 0.012593719 0.084563019 -125.71031 0 40000 -125.71031 -125.71031 -0.038942014 0.099763685 -0.1258941 -0.090695624 -125.71031 0 40100 -125.71031 -125.71031 -0.0039559006 -0.015318783 0.0027250779 0.00072600316 -125.71031 0 40200 -125.71031 -125.71031 -0.0015669813 -0.00023752649 -0.0056086072 0.0011451897 -125.71031 0 40300 -125.71031 -125.71031 -0.00029342872 -0.00059400321 -6.6277881e-05 -0.00022000508 -125.71031 0 40400 -125.71031 -125.71031 -4.2682222e-07 4.4141214e-07 -1.625071e-06 -9.6807799e-08 -125.71031 0 40500 -125.71031 -125.71031 -2.5710443e-08 -9.7909025e-09 -3.1013014e-08 -3.6327411e-08 -125.71031 0 40597 -125.71031 -125.71031 -6.6651849e-10 -9.373784e-10 5.1803782e-09 -6.2425553e-09 -125.71031 0 Loop time of 1.75083 on 1 procs for 736 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 = -125.71030731 -125.710310478 -125.710310478 Force two-norm initial, final = 0.0257293 2.138e-11 Force max component initial, final = 0.022833 1.53934e-11 Final line search alpha, max atom move = 1 1.53934e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 84.81 Neigh | 0.00789 | 0.00789 | 0.00789 | 0.0 | 0.45 Comm | 0.061916 | 0.061916 | 0.061916 | 0.0 | 3.54 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.1951 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 8 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 : 40597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40597 -125.7123 -125.7123 -4.1063231 2.8175475 -4.2503769 -10.88614 -125.7123 0 40600 -125.7123 -125.7123 1.412351 -3.5360787 3.3169964 4.4561353 -125.7123 0 40700 -125.7123 -125.7123 0.024167833 0.015489492 0.15288763 -0.095873628 -125.7123 0 40800 -125.7123 -125.7123 0.0025226511 0.0036561201 0.0020805529 0.0018312802 -125.7123 0 40900 -125.7123 -125.7123 0.000248016 0.00055885646 -0.00063769011 0.00082288165 -125.7123 0 40931 -125.7123 -125.7123 -7.1018923e-05 -0.00010083502 -1.2975238e-05 -9.9246508e-05 -125.7123 0 Loop time of 0.692702 on 1 procs for 334 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 = -125.712296417 -125.712300806 -125.712300806 Force two-norm initial, final = 0.03027 3.56474e-07 Force max component initial, final = 0.0268436 2.48641e-07 Final line search alpha, max atom move = 1 2.48641e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55319 | 0.55319 | 0.55319 | 0.0 | 79.86 Neigh | 0.037106 | 0.037106 | 0.037106 | 0.0 | 5.36 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 4.86 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.05 Other | | 0.06829 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 40931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40931 -125.71458 -125.71458 -4.7153356 3.250698 -4.8980781 -12.498627 -125.71458 0 41000 -125.71458 -125.71458 -0.013880874 0.07778506 0.0045818217 -0.1240095 -125.71458 0 41100 -125.71458 -125.71458 -0.035212406 -0.020239746 -0.046573547 -0.038823924 -125.71458 0 41200 -125.71458 -125.71458 6.9406737e-05 0.00053700372 0.0018214997 -0.0021502832 -125.71458 0 41300 -125.71458 -125.71458 -0.00016373123 -0.0003672204 6.5042821e-05 -0.00018901613 -125.71458 0 41400 -125.71458 -125.71458 1.0239213e-08 -5.5365737e-09 2.6303574e-08 9.9506372e-09 -125.71458 0 41500 -125.71458 -125.71458 1.2018937e-08 -7.9205547e-10 1.8132794e-08 1.8716073e-08 -125.71458 0 41552 -125.71458 -125.71458 3.4075953e-10 8.8662187e-11 6.925362e-10 2.4108021e-10 -125.71458 0 Loop time of 0.97945 on 1 procs for 621 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 = -125.714577872 -125.714583668 -125.714583668 Force two-norm initial, final = 0.0347795 1.98196e-12 Force max component initial, final = 0.0308194 1.70766e-12 Final line search alpha, max atom move = 1 1.70766e-12 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81866 | 0.81866 | 0.81866 | 0.0 | 83.58 Neigh | 0.0091918 | 0.0091918 | 0.0091918 | 0.0 | 0.94 Comm | 0.030533 | 0.030533 | 0.030533 | 0.0 | 3.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.06 Other | | 0.1203 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 41552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41552 -125.71715 -125.71715 -5.3181922 3.6859009 -5.546012 -14.094466 -125.71715 0 41600 -125.71716 -125.71716 -0.20878889 0.15999066 -0.0055596938 -0.78079764 -125.71716 0 41700 -125.71716 -125.71716 -0.045967088 -0.15241069 0.021475779 -0.006966356 -125.71716 0 41800 -125.71716 -125.71716 0.050922181 0.076864521 0.072722722 0.0031793001 -125.71716 0 41900 -125.71716 -125.71716 -0.0010930283 -0.0063436013 0.029768813 -0.026704296 -125.71716 0 42000 -125.71716 -125.71716 -0.00041512908 -0.00097608424 0.0018571382 -0.0021264412 -125.71716 0 42100 -125.71716 -125.71716 -4.088216e-06 1.1585641e-05 -4.3786773e-06 -1.9471611e-05 -125.71716 0 42109 -125.71716 -125.71716 1.496935e-06 3.888225e-06 -2.4382168e-06 3.0407969e-06 -125.71716 0 Loop time of 0.747411 on 1 procs for 557 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 = -125.717149371 -125.717156756 -125.717156756 Force two-norm initial, final = 0.0392522 1.75429e-08 Force max component initial, final = 0.0347541 9.58739e-09 Final line search alpha, max atom move = 1 9.58739e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63277 | 0.63277 | 0.63277 | 0.0 | 84.66 Neigh | 0.010961 | 0.010961 | 0.010961 | 0.0 | 1.47 Comm | 0.026792 | 0.026792 | 0.026792 | 0.0 | 3.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.07 Other | | 0.0762 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 42109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42109 -125.72001 -125.72001 -5.9142086 4.123151 -6.1942473 -15.67153 -125.72001 0 42200 -125.72002 -125.72002 -0.067331854 -0.076477727 -0.065054552 -0.060463282 -125.72002 0 42300 -125.72002 -125.72002 -0.004171845 -0.0073290407 -0.004619135 -0.00056735933 -125.72002 0 42400 -125.72002 -125.72002 0.0012783033 0.00069214164 0.0025302617 0.00061250641 -125.72002 0 42491 -125.72002 -125.72002 0.00016256771 0.00015096389 0.00014833539 0.00018840385 -125.72002 0 Loop time of 0.649347 on 1 procs for 382 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 = -125.720008226 -125.720017372 -125.720017372 Force two-norm initial, final = 0.0436833 6.99183e-07 Force max component initial, final = 0.0386422 4.6456e-07 Final line search alpha, max atom move = 1 4.6456e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50027 | 0.50027 | 0.50027 | 0.0 | 77.04 Neigh | 0.0090041 | 0.0090041 | 0.0090041 | 0.0 | 1.39 Comm | 0.085263 | 0.085263 | 0.085263 | 0.0 | 13.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.07 Other | | 0.05431 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 42491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42491 -125.72315 -125.72315 -6.5022022 4.5629826 -6.8426165 -17.226973 -125.72315 0 42500 -125.72316 -125.72316 -0.76913355 -0.41286269 -0.36204395 -1.532494 -125.72316 0 42600 -125.72316 -125.72316 -0.14059858 0.038003093 0.22652093 -0.68631975 -125.72316 0 42700 -125.72316 -125.72316 -0.32709044 -0.36407223 -0.30128481 -0.31591427 -125.72316 0 42800 -125.72316 -125.72316 -0.30598046 -0.39319753 -0.29970622 -0.22503762 -125.72316 0 42900 -125.72316 -125.72316 -0.00056627992 -0.00031245102 0.0010976203 -0.002484009 -125.72316 0 43000 -125.72316 -125.72316 2.7931718e-05 0.00026231416 8.2511982e-05 -0.00026103099 -125.72316 0 43100 -125.72316 -125.72316 7.9697029e-06 8.7802365e-06 1.0486982e-05 4.6418906e-06 -125.72316 0 43200 -125.72316 -125.72316 8.7207578e-09 5.7214563e-07 -7.163124e-07 1.7032905e-07 -125.72316 0 43300 -125.72316 -125.72316 2.2347143e-10 -1.7609484e-10 -1.5416599e-10 1.0006751e-09 -125.72316 0 43377 -125.72316 -125.72316 -7.8270373e-10 -1.4611667e-09 -2.4433531e-10 -6.4260921e-10 -125.72316 0 Loop time of 1.43542 on 1 procs for 886 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 = -125.723151325 -125.723162396 -125.723162396 Force two-norm initial, final = 0.0480667 5.11276e-12 Force max component initial, final = 0.0424769 3.60275e-12 Final line search alpha, max atom move = 1 3.60275e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2037 | 1.2037 | 1.2037 | 0.0 | 83.86 Neigh | 0.014383 | 0.014383 | 0.014383 | 0.0 | 1.00 Comm | 0.044552 | 0.044552 | 0.044552 | 0.0 | 3.10 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1717 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 43377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43377 -125.72659 -125.72659 -9.5721707 2.214876 -8.7475508 -22.183837 -125.72659 0 43400 -125.7266 -125.7266 0.93940334 -1.0822293 0.42077904 3.4796603 -125.7266 0 43500 -125.72661 -125.72661 -0.030909359 0.098946945 -0.2051824 0.013507374 -125.72661 0 43600 -125.72661 -125.72661 -0.065359393 -0.043735209 -0.041138565 -0.1112044 -125.72661 0 43700 -125.72661 -125.72661 -0.023807062 -0.037229376 -0.036881991 0.0026901804 -125.72661 0 43800 -125.72661 -125.72661 -0.00014852049 -0.0006265048 -0.0026225089 0.0028034523 -125.72661 0 43900 -125.72661 -125.72661 -1.0549696e-06 -3.7323882e-06 -7.6931812e-06 8.2606606e-06 -125.72661 0 44000 -125.72661 -125.72661 -4.8613516e-09 4.0038436e-09 -1.6225223e-08 -2.3626748e-09 -125.72661 0 44010 -125.72661 -125.72661 -2.3861289e-10 -2.4343189e-10 1.1028576e-09 -1.5752644e-09 -125.72661 0 Loop time of 1.24516 on 1 procs for 633 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 = -125.726590746 -125.726605667 -125.726605667 Force two-norm initial, final = 0.060037 1.50319e-11 Force max component initial, final = 0.0546982 3.8841e-12 Final line search alpha, max atom move = 1 3.8841e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 82.85 Neigh | 0.020511 | 0.020511 | 0.020511 | 0.0 | 1.65 Comm | 0.047471 | 0.047471 | 0.047471 | 0.0 | 3.81 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1448 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 44010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44010 -125.73032 -125.73032 -6.8495878 7.7282965 -8.1088255 -20.168234 -125.73032 0 44100 -125.73034 -125.73034 -0.014458088 0.017836634 -0.163724 0.1025131 -125.73034 0 44200 -125.73034 -125.73034 0.015398987 0.064063424 -0.048594641 0.030728177 -125.73034 0 44300 -125.73034 -125.73034 0.0075897699 0.0075245094 0.028775918 -0.013531118 -125.73034 0 44400 -125.73034 -125.73034 3.7845838e-05 -0.00023793866 0.00027967933 7.1796841e-05 -125.73034 0 44500 -125.73034 -125.73034 7.26261e-06 1.0692664e-05 3.3648593e-06 7.7303068e-06 -125.73034 0 44600 -125.73034 -125.73034 6.9449111e-10 -3.0906192e-10 -3.5848752e-10 2.7510228e-09 -125.73034 0 44661 -125.73034 -125.73034 2.8363194e-10 -2.0971644e-10 -9.9312828e-11 1.1599251e-09 -125.73034 0 Loop time of 1.54354 on 1 procs for 651 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 = -125.730320852 -125.730336094 -125.730336094 Force two-norm initial, final = 0.0580154 3.28378e-12 Force max component initial, final = 0.0497272 2.85995e-12 Final line search alpha, max atom move = 1 2.85995e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2966 | 1.2966 | 1.2966 | 0.0 | 84.00 Neigh | 0.024192 | 0.024192 | 0.024192 | 0.0 | 1.57 Comm | 0.060395 | 0.060395 | 0.060395 | 0.0 | 3.91 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.1615 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 44661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44661 -125.73432 -125.73432 -8.2343934 5.8750164 -8.8040663 -21.77413 -125.73432 0 44700 -125.73434 -125.73434 -0.1683296 -0.47023728 -0.43035869 0.39560716 -125.73434 0 44800 -125.73434 -125.73434 0.049229464 0.05012051 0.03129964 0.066268242 -125.73434 0 44900 -125.73434 -125.73434 0.0041528553 0.0085720533 0.0026883647 0.0011981478 -125.73434 0 45000 -125.73434 -125.73434 0.00021395802 0.00018637329 0.00038857549 6.6925278e-05 -125.73434 0 45100 -125.73434 -125.73434 -1.5827264e-08 5.1211316e-07 -6.2556696e-07 6.5972005e-08 -125.73434 0 45198 -125.73434 -125.73434 -4.2875031e-09 -2.8401004e-09 -6.7801967e-09 -3.2422121e-09 -125.73434 0 Loop time of 0.865295 on 1 procs for 537 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 = -125.734321928 -125.73433967 -125.73433967 Force two-norm initial, final = 0.0609523 2.12039e-11 Force max component initial, final = 0.0536857 1.67168e-11 Final line search alpha, max atom move = 1 1.67168e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73612 | 0.73612 | 0.73612 | 0.0 | 85.07 Neigh | 0.022476 | 0.022476 | 0.022476 | 0.0 | 2.60 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 3.22 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.06 Other | | 0.0782 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 45198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45198 -125.73859 -125.73859 -8.7804015 6.3278516 -9.4534908 -23.215565 -125.73859 0 45200 -125.73859 -125.73859 -2.5770818 -3.8438586 -3.2055947 -0.68179216 -125.73859 0 45300 -125.73861 -125.73861 0.15796204 0.27971108 0.20900085 -0.014825808 -125.73861 0 45400 -125.73861 -125.73861 0.01136755 -4.2670571e-05 0.083357943 -0.049212623 -125.73861 0 45500 -125.73861 -125.73861 0.0076248731 0.092142869 -0.026279325 -0.042988925 -125.73861 0 45600 -125.73861 -125.73861 0.01640332 0.023583217 0.12197841 -0.096351667 -125.73861 0 45700 -125.73861 -125.73861 0.0026599622 0.00099452786 0.0023541928 0.0046311661 -125.73861 0 45800 -125.73861 -125.73861 1.3537484e-06 2.5133255e-06 5.5414513e-06 -3.9935316e-06 -125.73861 0 45900 -125.73861 -125.73861 2.8576636e-07 4.6940595e-07 -1.6178341e-07 5.4967654e-07 -125.73861 0 46000 -125.73861 -125.73861 -1.0357111e-08 -1.1473106e-08 -2.2691625e-09 -1.7329066e-08 -125.73861 0 46013 -125.73861 -125.73861 -5.3124395e-09 -2.962194e-09 -3.4664341e-09 -9.5086903e-09 -125.73861 0 Loop time of 1.23533 on 1 procs for 815 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 = -125.738590109 -125.738610314 -125.738610314 Force two-norm initial, final = 0.0650847 2.78275e-11 Force max component initial, final = 0.0572384 2.3444e-11 Final line search alpha, max atom move = 1 2.3444e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 85.15 Neigh | 0.018007 | 0.018007 | 0.018007 | 0.0 | 1.46 Comm | 0.039418 | 0.039418 | 0.039418 | 0.0 | 3.19 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.07 Other | | 0.125 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 46013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46013 -125.74312 -125.74312 -9.3126321 6.7845904 -10.102665 -24.619822 -125.74312 0 46100 -125.74314 -125.74314 -0.17105552 -0.30036733 -0.12298923 -0.089810011 -125.74314 0 46200 -125.74314 -125.74314 -0.056022216 -0.022459985 -0.13264108 -0.012965583 -125.74314 0 46300 -125.74314 -125.74314 -0.060843272 -0.036369159 -0.15904804 0.012887386 -125.74314 0 46400 -125.74314 -125.74314 -0.00048846642 -0.070629744 0.061136126 0.0080282191 -125.74314 0 46500 -125.74314 -125.74314 -0.0013472083 0.0054735991 -0.0078717999 -0.0016434242 -125.74314 0 46600 -125.74314 -125.74314 1.2392539e-05 -8.6639634e-05 -8.8200857e-06 0.00013263734 -125.74314 0 46700 -125.74314 -125.74314 -2.7589113e-08 -2.9266642e-07 9.1946038e-07 -7.095613e-07 -125.74314 0 46800 -125.74314 -125.74314 -2.4272999e-08 -3.6143347e-08 -9.0001312e-08 5.3325661e-08 -125.74314 0 46840 -125.74314 -125.74314 6.1899021e-09 -7.3441595e-09 2.0261139e-08 5.6527264e-09 -125.74314 0 Loop time of 1.32883 on 1 procs for 827 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 = -125.743119399 -125.743142166 -125.743142166 Force two-norm initial, final = 0.0691351 5.569e-11 Force max component initial, final = 0.0606992 4.99521e-11 Final line search alpha, max atom move = 1 4.99521e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 85.41 Neigh | 0.028474 | 0.028474 | 0.028474 | 0.0 | 2.14 Comm | 0.042776 | 0.042776 | 0.042776 | 0.0 | 3.22 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.07 Other | | 0.1215 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 46840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46840 -125.74791 -125.74791 -9.0075822 9.2068054 -10.751333 -25.478219 -125.74791 0 46900 -125.74793 -125.74793 -0.16425507 -0.41807109 -0.096816619 0.022122513 -125.74793 0 47000 -125.74793 -125.74793 0.041245685 0.021240577 0.049041411 0.053455067 -125.74793 0 47100 -125.74793 -125.74793 0.015669311 0.03000045 -0.0085868863 0.025594368 -125.74793 0 47200 -125.74793 -125.74793 -0.005038955 -0.0043320696 -0.024873164 0.014088368 -125.74793 0 47300 -125.74793 -125.74793 -0.00039654984 -0.00044410646 -0.00029181399 -0.00045372906 -125.74793 0 47400 -125.74793 -125.74793 -2.0516021e-05 -2.6255949e-05 -1.0963031e-05 -2.4329082e-05 -125.74793 0 47500 -125.74793 -125.74793 -1.3938703e-09 -2.7658752e-09 6.0756727e-09 -7.4914085e-09 -125.74793 0 47547 -125.74793 -125.74793 1.9900538e-10 -3.0940584e-08 -5.6416313e-09 3.7179231e-08 -125.74793 0 Loop time of 1.62138 on 1 procs for 707 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 = -125.747908194 -125.747933149 -125.747933149 Force two-norm initial, final = 0.0733413 1.2066e-10 Force max component initial, final = 0.0628141 9.16623e-11 Final line search alpha, max atom move = 1 9.16623e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3726 | 1.3726 | 1.3726 | 0.0 | 84.66 Neigh | 0.013039 | 0.013039 | 0.013039 | 0.0 | 0.80 Comm | 0.068981 | 0.068981 | 0.068981 | 0.0 | 4.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.1659 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 47547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47547 -125.75295 -125.75295 -10.335722 7.6948697 -11.397853 -27.304181 -125.75295 0 47600 -125.75297 -125.75297 0.76094137 1.3802983 -0.20440254 1.1069284 -125.75297 0 47700 -125.75297 -125.75297 -0.015001876 -0.11928557 -0.11676851 0.19104845 -125.75297 0 47800 -125.75297 -125.75297 0.00019070761 0.0022905074 -0.0019781036 0.000259719 -125.75297 0 47900 -125.75297 -125.75297 5.7322121e-07 2.0141858e-05 -4.0738668e-05 2.2316474e-05 -125.75297 0 48000 -125.75297 -125.75297 9.1021853e-09 -2.2311955e-08 2.4574008e-08 2.5044503e-08 -125.75297 0 48059 -125.75297 -125.75297 7.0003837e-10 -3.0243127e-09 1.8520378e-09 3.2723901e-09 -125.75297 0 Loop time of 0.70256 on 1 procs for 512 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 = -125.75294682 -125.752974928 -125.752974928 Force two-norm initial, final = 0.0769508 1.22821e-11 Force max component initial, final = 0.0673142 8.0676e-12 Final line search alpha, max atom move = 1 8.0676e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58497 | 0.58497 | 0.58497 | 0.0 | 83.26 Neigh | 0.019086 | 0.019086 | 0.019086 | 0.0 | 2.72 Comm | 0.025819 | 0.025819 | 0.025819 | 0.0 | 3.67 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.07 Other | | 0.07208 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 48059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48059 -125.75822 -125.75822 -10.817204 8.165057 -12.044431 -28.572239 -125.75822 0 48100 -125.75825 -125.75825 0.25941541 0.12504395 -0.088573946 0.74177624 -125.75825 0 48200 -125.75826 -125.75826 0.010298225 -0.081902079 0.12625832 -0.013461566 -125.75826 0 48300 -125.75826 -125.75826 0.0061807536 -0.0093082838 0.037336994 -0.0094864489 -125.75826 0 48400 -125.75826 -125.75826 0.0026871824 0.0028099256 0.0022304541 0.0030211676 -125.75826 0 48413 -125.75826 -125.75826 -0.00011705134 2.4484701e-05 2.9889238e-05 -0.00040552795 -125.75826 0 Loop time of 0.593423 on 1 procs for 354 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 = -125.758224863 -125.758255705 -125.758255705 Force two-norm initial, final = 0.0807006 5.0763e-06 Force max component initial, final = 0.0704385 1.09581e-06 Final line search alpha, max atom move = 1 1.09581e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50378 | 0.50378 | 0.50378 | 0.0 | 84.89 Neigh | 0.022521 | 0.022521 | 0.022521 | 0.0 | 3.80 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.06 Other | | 0.04849 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 48413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48413 -125.76373 -125.76373 -11.278393 8.6402605 -12.689314 -29.786125 -125.76373 0 48500 -125.76376 -125.76376 0.0074165526 1.3108802 0.076410869 -1.3650414 -125.76376 0 48600 -125.76377 -125.76377 -0.11612345 -0.52243114 -0.10665786 0.28071864 -125.76377 0 48700 -125.76377 -125.76377 -0.063588857 0.035131732 -0.071282864 -0.15461544 -125.76377 0 48800 -125.76377 -125.76377 -0.00026139555 -0.00022462308 -0.00027276761 -0.00028679596 -125.76377 0 48900 -125.76377 -125.76377 5.9995117e-06 3.4805075e-06 4.246811e-06 1.0271217e-05 -125.76377 0 49000 -125.76377 -125.76377 -1.2068077e-07 -1.2870552e-07 -5.7367517e-08 -1.7596926e-07 -125.76377 0 49100 -125.76377 -125.76377 -1.0787158e-09 -8.0624209e-10 -1.2041719e-09 -1.2257334e-09 -125.76377 0 49200 -125.76377 -125.76377 1.6973357e-09 1.1013814e-09 3.341296e-09 6.493297e-10 -125.76377 0 49213 -125.76377 -125.76377 1.8884376e-09 4.1720111e-09 1.2770822e-09 2.1621949e-10 -125.76377 0 Loop time of 1.54669 on 1 procs for 800 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 = -125.76373278 -125.763766366 -125.763766366 Force two-norm initial, final = 0.0843308 1.08066e-11 Force max component initial, final = 0.0734289 1.02844e-11 Final line search alpha, max atom move = 1 1.02844e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 77.93 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 1.67 Comm | 0.082477 | 0.082477 | 0.082477 | 0.0 | 5.33 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.232 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 49213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49213 -125.76946 -125.76946 -11.71692 9.1206368 -13.33203 -30.939368 -125.76946 0 49300 -125.7695 -125.7695 -1.7387227 -2.5476463 -1.6865803 -0.98194148 -125.7695 0 49400 -125.7695 -125.7695 0.10917017 -0.1055354 0.37272033 0.060325568 -125.7695 0 49500 -125.7695 -125.7695 0.032947179 0.002670048 0.080337502 0.015833987 -125.7695 0 49600 -125.7695 -125.7695 0.00050730731 -0.00067132076 -0.007473912 0.0096671547 -125.7695 0 49700 -125.7695 -125.7695 -2.2709218e-05 -0.00046017018 0.00023798391 0.00015405862 -125.7695 0 49800 -125.7695 -125.7695 -3.2274339e-06 -8.4869394e-06 -3.0220943e-05 2.9025581e-05 -125.7695 0 49900 -125.7695 -125.7695 -4.845373e-06 -1.3839414e-05 -2.6127629e-06 1.9160577e-06 -125.7695 0 50000 -125.7695 -125.7695 4.8554322e-09 -4.9186738e-08 1.7999196e-08 4.5753839e-08 -125.7695 0 50047 -125.7695 -125.7695 1.1442174e-08 7.2878378e-09 2.9042084e-09 2.4134476e-08 -125.7695 0 Loop time of 1.70925 on 1 procs for 834 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 = -125.76946047 -125.769496789 -125.769496789 Force two-norm initial, final = 0.0878278 8.18505e-11 Force max component initial, final = 0.0762697 5.94951e-11 Final line search alpha, max atom move = 1 5.94951e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 87.35 Neigh | 0.022602 | 0.022602 | 0.022602 | 0.0 | 1.32 Comm | 0.055744 | 0.055744 | 0.055744 | 0.0 | 3.26 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.1368 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 50047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50047 -125.7754 -125.7754 -12.130992 9.6064914 -13.971866 -32.027602 -125.7754 0 50100 -125.77543 -125.77543 0.62623161 0.81265063 0.52220292 0.54384129 -125.77543 0 50200 -125.77544 -125.77544 -0.33413696 0.23436776 -0.44054822 -0.79623043 -125.77544 0 50300 -125.77544 -125.77544 -0.24344352 -0.1497928 -0.41267599 -0.16786177 -125.77544 0 50400 -125.77544 -125.77544 0.42713202 0.81032803 0.55072894 -0.07966092 -125.77544 0 50500 -125.77544 -125.77544 -0.029482161 -0.029511821 0.011690179 -0.070624842 -125.77544 0 50600 -125.77544 -125.77544 -0.0078388079 -0.026628829 0.0015863312 0.0015260744 -125.77544 0 50700 -125.77544 -125.77544 0.054703063 0.051775969 0.052327934 0.060005284 -125.77544 0 50800 -125.77544 -125.77544 -1.153986e-05 0.00027176379 0.00012733747 -0.00043372083 -125.77544 0 50900 -125.77544 -125.77544 -1.9468123e-05 -1.7160528e-05 -1.5497213e-05 -2.5746628e-05 -125.77544 0 51000 -125.77544 -125.77544 -1.7810217e-08 1.0060457e-08 3.4072688e-09 -6.6898376e-08 -125.77544 0 51034 -125.77544 -125.77544 -1.5247118e-08 -8.6690468e-09 -2.1784824e-08 -1.5287484e-08 -125.77544 0 Loop time of 2.46222 on 1 procs for 987 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 = -125.775396752 -125.77543576 -125.77543576 Force two-norm initial, final = 0.0911815 8.17639e-11 Force max component initial, final = 0.0789499 5.36996e-11 Final line search alpha, max atom move = 1 5.36996e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0782 | 2.0782 | 2.0782 | 0.0 | 84.40 Neigh | 0.053963 | 0.053963 | 0.053963 | 0.0 | 2.19 Comm | 0.0859 | 0.0859 | 0.0859 | 0.0 | 3.49 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.05 Other | | 0.2428 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 51034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51034 -125.78153 -125.78153 -12.518164 10.097993 -14.608106 -33.044379 -125.78153 0 51100 -125.78157 -125.78157 -0.8870998 -1.7667811 0.026610509 -0.92112878 -125.78157 0 51200 -125.78157 -125.78157 -0.029845532 -0.035909096 -0.085029734 0.031402233 -125.78157 0 51300 -125.78157 -125.78157 -0.026577464 0.034134179 -0.1240784 0.010211833 -125.78157 0 51400 -125.78157 -125.78157 0.10603143 0.077211538 0.029681101 0.21120166 -125.78157 0 51500 -125.78157 -125.78157 -0.0014528949 -0.0009330702 -0.0022485789 -0.0011770355 -125.78157 0 51600 -125.78157 -125.78157 -0.00032199571 -0.00052269459 -0.00011343339 -0.00032985915 -125.78157 0 51700 -125.78157 -125.78157 -8.7481779e-07 -1.184592e-06 -4.9252334e-07 -9.4733804e-07 -125.78157 0 51800 -125.78157 -125.78157 -3.7493245e-09 -6.7191149e-09 -1.5347657e-09 -2.9940929e-09 -125.78157 0 51882 -125.78157 -125.78157 1.9289572e-08 1.2262127e-08 1.0224115e-08 3.5382474e-08 -125.78157 0 Loop time of 1.88501 on 1 procs for 848 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 = -125.781529258 -125.78157088 -125.78157088 Force two-norm initial, final = 0.094378 9.58246e-11 Force max component initial, final = 0.0814538 8.72177e-11 Final line search alpha, max atom move = 1 8.72177e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 83.43 Neigh | 0.057205 | 0.057205 | 0.057205 | 0.0 | 3.03 Comm | 0.047383 | 0.047383 | 0.047383 | 0.0 | 2.51 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.05 Other | | 0.2064 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 51882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51882 -125.78784 -125.78784 -12.875941 10.595309 -15.239903 -33.983229 -125.78784 0 51900 -125.78788 -125.78788 5.9051807 2.4143046 2.2228282 13.078409 -125.78788 0 52000 -125.78789 -125.78789 0.88482932 1.4480143 -0.085648956 1.2921227 -125.78789 0 52100 -125.78789 -125.78789 -0.12196836 -0.0016873205 -0.21191329 -0.15230448 -125.78789 0 52200 -125.78789 -125.78789 0.024504838 0.056395155 0.0015015218 0.015617836 -125.78789 0 52300 -125.78789 -125.78789 5.1612965e-06 1.5393849e-05 -6.6152599e-05 6.6242639e-05 -125.78789 0 52400 -125.78789 -125.78789 -2.7997267e-07 8.6479849e-07 -1.1519578e-06 -5.5275866e-07 -125.78789 0 52500 -125.78789 -125.78789 -1.2068431e-07 -1.3980159e-07 -7.5610711e-08 -1.4664062e-07 -125.78789 0 52592 -125.78789 -125.78789 -9.0726321e-10 -8.2453876e-10 -1.1913362e-09 -7.0591465e-10 -125.78789 0 Loop time of 1.38046 on 1 procs for 710 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 = -125.787844338 -125.787888466 -125.787888466 Force two-norm initial, final = 0.0974036 5.4946e-12 Force max component initial, final = 0.0837653 2.93646e-12 Final line search alpha, max atom move = 1 2.93646e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 85.95 Neigh | 0.023676 | 0.023676 | 0.023676 | 0.0 | 1.72 Comm | 0.036886 | 0.036886 | 0.036886 | 0.0 | 2.67 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.1325 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 52592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52592 -125.79433 -125.79433 -13.201648 11.09857 -15.866287 -34.837226 -125.79433 0 52600 -125.79436 -125.79436 1.5858634 0.95793146 1.5770735 2.2225853 -125.79436 0 52700 -125.79437 -125.79437 -0.033843469 -1.0055098 0.27190542 0.63207398 -125.79437 0 52800 -125.79437 -125.79437 0.011157318 0.0584351 -0.010782433 -0.014180713 -125.79437 0 52900 -125.79437 -125.79437 -0.00121664 -0.0013374151 -0.0040361233 0.0017236183 -125.79437 0 53000 -125.79437 -125.79437 0.00081210157 -0.0012531903 0.0028481845 0.00084131046 -125.79437 0 53100 -125.79437 -125.79437 6.3499044e-08 -1.01387e-06 -5.3110698e-07 1.7354741e-06 -125.79437 0 53200 -125.79437 -125.79437 -1.1106656e-08 -4.9150321e-09 -1.5025828e-08 -1.3379109e-08 -125.79437 0 53271 -125.79437 -125.79437 4.1898872e-10 4.5446528e-10 3.0425306e-10 4.9824782e-10 -125.79437 0 Loop time of 1.1408 on 1 procs for 679 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.794326962 -125.794373455 -125.794373455 Force two-norm initial, final = 0.100243 2.29086e-12 Force max component initial, final = 0.0858674 1.2281e-12 Final line search alpha, max atom move = 1 1.2281e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96891 | 0.96891 | 0.96891 | 0.0 | 84.93 Neigh | 0.031641 | 0.031641 | 0.031641 | 0.0 | 2.77 Comm | 0.036664 | 0.036664 | 0.036664 | 0.0 | 3.21 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.1027 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 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 : 53271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53271 -125.80096 -125.80096 -13.492424 11.607861 -16.486163 -35.59897 -125.80096 0 53300 -125.801 -125.801 -4.7011328 -4.7882367 -5.3334515 -3.9817103 -125.801 0 53400 -125.80101 -125.80101 -0.073676159 -0.047277275 0.31773327 -0.49148447 -125.80101 0 53500 -125.80101 -125.80101 -0.0066363601 -0.0075459853 -0.0034868454 -0.0088762494 -125.80101 0 53600 -125.80101 -125.80101 -0.00012178357 -9.071341e-05 -0.00021610681 -5.8530499e-05 -125.80101 0 53700 -125.80101 -125.80101 -1.3364525e-08 1.5405221e-08 2.4609107e-08 -8.0107902e-08 -125.80101 0 53735 -125.80101 -125.80101 4.6692114e-10 -6.1313892e-10 1.2537397e-09 7.6016262e-10 -125.80101 0 Loop time of 0.794099 on 1 procs for 464 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 = -125.800960615 -125.801009292 -125.801009292 Force two-norm initial, final = 0.102882 1.48637e-11 Force max component initial, final = 0.087742 3.09006e-12 Final line search alpha, max atom move = 1 3.09006e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62094 | 0.62094 | 0.62094 | 0.0 | 78.19 Neigh | 0.079293 | 0.079293 | 0.079293 | 0.0 | 9.99 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 3.15 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.06 Other | | 0.0682 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48853 ave 48853 max 48853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48853 Ave neighs/atom = 421.147 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 : 53735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53735 -125.80773 -125.80773 -13.74522 12.123215 -17.098295 -36.260579 -125.80773 0 53800 -125.80778 -125.80778 0.58855181 0.31365566 0.87683985 0.57515991 -125.80778 0 53900 -125.80778 -125.80778 -0.052116618 0.033460803 -0.48957104 0.29976038 -125.80778 0 54000 -125.80778 -125.80778 -0.25797656 0.12102345 -0.41323872 -0.48171442 -125.80778 0 54100 -125.80778 -125.80778 -0.39720526 -0.12069687 -0.60946642 -0.4614525 -125.80778 0 54200 -125.80778 -125.80778 0.0019409348 0.0034646695 0.015108574 -0.012750439 -125.80778 0 54300 -125.80778 -125.80778 -4.591826e-06 0.00010072549 -0.00015719565 4.2694675e-05 -125.80778 0 54400 -125.80778 -125.80778 -1.3604678e-07 1.4309858e-06 1.1715966e-07 -1.9562858e-06 -125.80778 0 54500 -125.80778 -125.80778 -2.7424971e-08 -1.9070128e-07 -2.8003618e-07 3.8846254e-07 -125.80778 0 54600 -125.80778 -125.80778 1.0493686e-08 2.0745615e-08 1.4520639e-09 9.283378e-09 -125.80778 0 54700 -125.80778 -125.80778 -3.9451209e-10 -8.4458356e-10 4.5993219e-10 -7.9888489e-10 -125.80778 0 54732 -125.80778 -125.80778 1.1632766e-09 1.5539466e-09 2.5416527e-10 1.6817179e-09 -125.80778 0 Loop time of 1.89889 on 1 procs for 997 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 = -125.807727184 -125.807777827 -125.807777827 Force two-norm initial, final = 0.105302 5.85583e-12 Force max component initial, final = 0.0893696 4.14488e-12 Final line search alpha, max atom move = 1 4.14488e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 82.62 Neigh | 0.055596 | 0.055596 | 0.055596 | 0.0 | 2.93 Comm | 0.072569 | 0.072569 | 0.072569 | 0.0 | 3.82 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.06 Other | | 0.2005 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 54732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54732 -125.81461 -125.81461 -13.956794 12.644602 -17.701304 -36.81368 -125.81461 0 54800 -125.81466 -125.81466 -0.012449843 -1.2222841 -0.43631694 1.6212515 -125.81466 0 54900 -125.81466 -125.81466 -0.023965188 -0.051977312 -0.029957292 0.010039038 -125.81466 0 55000 -125.81466 -125.81466 -0.024908351 -0.071882216 -0.052233283 0.049390447 -125.81466 0 55100 -125.81466 -125.81466 -0.0024829094 -0.0024986211 0.00012937976 -0.0050794868 -125.81466 0 55200 -125.81466 -125.81466 -6.3836768e-08 -2.885044e-08 -1.067202e-07 -5.5939659e-08 -125.81466 0 55212 -125.81466 -125.81466 -6.0465953e-07 -7.5873919e-07 -6.8199182e-07 -3.7324758e-07 -125.81466 0 Loop time of 0.944882 on 1 procs for 480 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 = -125.814606855 -125.814659207 -125.814659207 Force two-norm initial, final = 0.107487 2.69781e-09 Force max component initial, final = 0.0907296 1.86985e-09 Final line search alpha, max atom move = 1 1.86985e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75335 | 0.75335 | 0.75335 | 0.0 | 79.73 Neigh | 0.086345 | 0.086345 | 0.086345 | 0.0 | 9.14 Comm | 0.028446 | 0.028446 | 0.028446 | 0.0 | 3.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.07605 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48901 ave 48901 max 48901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48901 Ave neighs/atom = 421.56 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 : 55212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55212 -125.82158 -125.82158 -14.123716 13.171915 -18.293653 -37.249411 -125.82158 0 55300 -125.82163 -125.82163 -0.70332314 -1.0415414 -1.0444541 -0.023973877 -125.82163 0 55400 -125.82163 -125.82163 0.023958459 0.11244545 -0.17104404 0.13047397 -125.82163 0 55500 -125.82163 -125.82163 -0.078026243 0.37126386 -0.34131029 -0.2640323 -125.82163 0 55600 -125.82163 -125.82163 0.067164068 0.02727503 0.093901344 0.080315829 -125.82163 0 55700 -125.82163 -125.82163 -0.00013529577 0.0022616029 -0.0064963036 0.0038288134 -125.82163 0 55800 -125.82163 -125.82163 -0.00013528499 -0.00011697612 -0.0002963601 7.48125e-06 -125.82163 0 55900 -125.82163 -125.82163 -4.3028595e-07 6.8940268e-06 4.8138546e-06 -1.2998739e-05 -125.82163 0 56000 -125.82163 -125.82163 -1.3213439e-08 -2.0172261e-08 -4.4868359e-09 -1.498122e-08 -125.82163 0 56100 -125.82163 -125.82163 -9.4128902e-09 -1.8647176e-08 -1.373627e-08 4.1447751e-09 -125.82163 0 56109 -125.82163 -125.82163 -2.8185313e-10 -4.0476164e-10 8.1905643e-10 -1.2598542e-09 -125.82163 0 Loop time of 1.91074 on 1 procs for 897 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 = -125.821577999 -125.821631761 -125.821631761 Force two-norm initial, final = 0.10942 7.43573e-12 Force max component initial, final = 0.0918002 3.1049e-12 Final line search alpha, max atom move = 1 3.1049e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 81.64 Neigh | 0.091236 | 0.091236 | 0.091236 | 0.0 | 4.77 Comm | 0.050252 | 0.050252 | 0.050252 | 0.0 | 2.63 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.208 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48901 ave 48901 max 48901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48901 Ave neighs/atom = 421.56 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 : 56109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56109 -125.82862 -125.82862 -14.242367 13.704964 -18.873639 -37.558426 -125.82862 0 56200 -125.82867 -125.82867 0.086952123 -1.2903594 1.0784538 0.47276194 -125.82867 0 56300 -125.82867 -125.82867 -0.0067500767 -0.1132659 -0.054440543 0.14745621 -125.82867 0 56400 -125.82867 -125.82867 0.037150571 0.1106469 0.0056116781 -0.0048068594 -125.82867 0 56500 -125.82867 -125.82867 -0.0057209035 -0.012185968 -0.015665325 0.010688583 -125.82867 0 56600 -125.82867 -125.82867 -0.0029692936 -0.0030243042 -0.0024831088 -0.0034004677 -125.82867 0 56700 -125.82867 -125.82867 -0.00061492588 -0.00052729332 -0.0005346086 -0.00078287572 -125.82867 0 56800 -125.82867 -125.82867 -7.5598992e-05 -5.9671732e-05 -6.2528042e-05 -0.0001045972 -125.82867 0 56900 -125.82867 -125.82867 -2.9036402e-08 -1.2097403e-08 -4.104855e-08 -3.3963254e-08 -125.82867 0 57000 -125.82867 -125.82867 -2.9319426e-09 -3.9053191e-09 2.7807911e-09 -7.6712997e-09 -125.82867 0 57087 -125.82867 -125.82867 -1.673712e-09 -2.8431193e-09 -2.7030394e-09 5.2502282e-10 -125.82867 0 Loop time of 1.4498 on 1 procs for 978 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 = -125.82861707 -125.828671904 -125.828671904 Force two-norm initial, final = 0.111081 9.9799e-12 Force max component initial, final = 0.0925584 7.00612e-12 Final line search alpha, max atom move = 1 7.00612e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 83.51 Neigh | 0.029768 | 0.029768 | 0.029768 | 0.0 | 2.05 Comm | 0.052728 | 0.052728 | 0.052728 | 0.0 | 3.64 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.08 Other | | 0.1553 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57087 -125.83571 -125.83571 -17.621475 12.460817 -19.624762 -45.70048 -125.83571 0 57100 -125.83576 -125.83576 -7.9356376 -16.292174 -2.1712484 -5.3434904 -125.83576 0 57200 -125.83577 -125.83577 -0.6423805 -1.2404012 2.1924847 -2.8792251 -125.83577 0 57300 -125.83577 -125.83577 0.018339859 -0.0061077185 0.11037106 -0.049243766 -125.83577 0 57400 -125.83577 -125.83577 -6.6009754e-05 -7.1421885e-05 -5.9369178e-05 -6.7238198e-05 -125.83577 0 57500 -125.83577 -125.83577 -8.151491e-08 1.5746851e-06 -2.2393922e-06 4.2016245e-07 -125.83577 0 57508 -125.83577 -125.83577 -1.2226414e-09 -5.9660956e-08 -5.0408167e-07 5.600747e-07 -125.83577 0 Loop time of 0.706705 on 1 procs for 421 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 = -125.835706965 -125.835768923 -125.835768923 Force two-norm initial, final = 0.128262 1.89265e-09 Force max component initial, final = 0.112619 1.3802e-09 Final line search alpha, max atom move = 1 1.3802e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53497 | 0.53497 | 0.53497 | 0.0 | 75.70 Neigh | 0.078852 | 0.078852 | 0.078852 | 0.0 | 11.16 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 3.54 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.06 Other | | 0.06729 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 57508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57508 -125.84283 -125.84283 -14.34405 14.803924 -20.007988 -37.828085 -125.84283 0 57600 -125.84289 -125.84289 -0.41593821 -0.72492088 -0.32592629 -0.19696744 -125.84289 0 57700 -125.84289 -125.84289 -0.0092052635 -0.0027084754 0.059247451 -0.084154766 -125.84289 0 57800 -125.84289 -125.84289 5.6664976e-05 6.3827351e-05 4.5636108e-05 6.0531468e-05 -125.84289 0 57900 -125.84289 -125.84289 1.1460519e-05 -0.00013261964 0.00018873393 -2.1732737e-05 -125.84289 0 58000 -125.84289 -125.84289 -3.3040338e-09 -5.8397898e-09 -1.3816264e-09 -2.6906853e-09 -125.84289 0 58064 -125.84289 -125.84289 2.9185002e-10 9.4072276e-11 3.3301104e-10 4.4846675e-10 -125.84289 0 Loop time of 1.01188 on 1 procs for 556 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 = -125.842831844 -125.842887731 -125.842887731 Force two-norm initial, final = 0.113695 2.05323e-12 Force max component initial, final = 0.0932154 1.10512e-12 Final line search alpha, max atom move = 1 1.10512e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81345 | 0.81345 | 0.81345 | 0.0 | 80.39 Neigh | 0.019936 | 0.019936 | 0.019936 | 0.0 | 1.97 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 3.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.1453 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48917 ave 48917 max 48917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48917 Ave neighs/atom = 421.698 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 : 58064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58064 -125.84994 -125.84994 -14.294579 15.352521 -20.539536 -37.696722 -125.84994 0 58100 -125.84999 -125.84999 -1.8809143 -3.2149308 -2.8678025 0.43999043 -125.84999 0 58200 -125.84999 -125.84999 0.60146573 0.95751853 0.048302028 0.79857664 -125.84999 0 58300 -125.84999 -125.84999 0.37290125 0.078783788 0.58443913 0.45548083 -125.84999 0 58400 -125.84999 -125.84999 0.25984382 0.081747145 0.48597813 0.21180618 -125.84999 0 58500 -125.84999 -125.84999 0.047525198 -0.020471769 0.084377277 0.078670086 -125.84999 0 58600 -125.84999 -125.84999 -3.5946055e-05 -0.0010174394 0.00024536842 0.0006642328 -125.84999 0 58700 -125.84999 -125.84999 -1.9674071e-07 1.1664507e-06 3.1894701e-06 -4.9461429e-06 -125.84999 0 58800 -125.84999 -125.84999 2.2485699e-10 -3.2464722e-08 2.7685995e-08 5.453298e-09 -125.84999 0 58900 -125.84999 -125.84999 -2.547773e-09 -1.3644511e-09 -3.4590277e-09 -2.8198402e-09 -125.84999 0 59000 -125.84999 -125.84999 9.5207773e-10 9.0603425e-10 3.3520778e-10 1.6149912e-09 -125.84999 0 59040 -125.84999 -125.84999 -9.1032679e-10 -1.6618002e-09 -1.3082814e-09 2.3910125e-10 -125.84999 0 Loop time of 2.33586 on 1 procs for 976 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 = -125.849935243 -125.849990956 -125.849990956 Force two-norm initial, final = 0.114432 5.51731e-12 Force max component initial, final = 0.0928884 4.09457e-12 Final line search alpha, max atom move = 1 4.09457e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9076 | 1.9076 | 1.9076 | 0.0 | 81.67 Neigh | 0.076303 | 0.076303 | 0.076303 | 0.0 | 3.27 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 4.42 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.2473 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48869 ave 48869 max 48869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48869 Ave neighs/atom = 421.284 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 : 59040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59040 -125.85699 -125.85699 -14.180726 15.904888 -21.050152 -37.396915 -125.85699 0 59100 -125.85705 -125.85705 0.28359921 0.27672874 0.43263002 0.14143886 -125.85705 0 59200 -125.85705 -125.85705 -0.18535404 -0.19694049 -0.10095191 -0.2581697 -125.85705 0 59300 -125.85705 -125.85705 -0.075679682 -0.17078766 -0.12778014 0.071528753 -125.85705 0 59400 -125.85705 -125.85705 0.025936666 -0.28220721 0.063988923 0.29602828 -125.85705 0 59500 -125.85705 -125.85705 -0.011004173 -0.034922305 0.0098660847 -0.0079562998 -125.85705 0 59600 -125.85705 -125.85705 1.4203403e-05 -0.0022959993 -0.0002843136 0.0026229231 -125.85705 0 59700 -125.85705 -125.85705 0.00095398575 -0.004349631 -0.0020117327 0.009223321 -125.85705 0 59800 -125.85705 -125.85705 -2.9942457e-05 1.6258466e-05 -7.8571774e-05 -2.7514063e-05 -125.85705 0 59866 -125.85705 -125.85705 -3.132708e-07 -2.1436548e-06 -6.2323078e-07 1.8270732e-06 -125.85705 0 Loop time of 1.61609 on 1 procs for 826 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 = -125.856991327 -125.857046384 -125.857046384 Force two-norm initial, final = 0.114824 7.29271e-09 Force max component initial, final = 0.0921463 5.28163e-09 Final line search alpha, max atom move = 1 5.28163e-09 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3163 | 1.3163 | 1.3163 | 0.0 | 81.45 Neigh | 0.055112 | 0.055112 | 0.055112 | 0.0 | 3.41 Comm | 0.061709 | 0.061709 | 0.061709 | 0.0 | 3.82 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.06 Other | | 0.1817 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48909 ave 48909 max 48909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48909 Ave neighs/atom = 421.629 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 : 59866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59866 -125.86397 -125.86397 -13.998194 16.460137 -21.537245 -36.917475 -125.86397 0 59900 -125.86402 -125.86402 2.341293 3.1305084 2.6185985 1.2747719 -125.86402 0 60000 -125.86402 -125.86402 0.052328356 0.38619896 -0.27086791 0.041654018 -125.86402 0 60100 -125.86402 -125.86402 -0.028777438 -0.14324866 -0.031247545 0.088163891 -125.86402 0 60200 -125.86402 -125.86402 0.084019229 0.11088078 -0.074315655 0.21549256 -125.86402 0 60300 -125.86402 -125.86402 0.0021734403 0.0026821138 0.0015897081 0.002248499 -125.86402 0 60338 -125.86402 -125.86402 -3.8287598e-05 -6.6240663e-05 -2.8230329e-05 -2.0391801e-05 -125.86402 0 Loop time of 1.0235 on 1 procs for 472 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 = -125.863965595 -125.86401949 -125.86401949 Force two-norm initial, final = 0.114854 4.98792e-07 Force max component initial, final = 0.0909617 1.63201e-07 Final line search alpha, max atom move = 1 1.63201e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81769 | 0.81769 | 0.81769 | 0.0 | 79.89 Neigh | 0.027186 | 0.027186 | 0.027186 | 0.0 | 2.66 Comm | 0.057982 | 0.057982 | 0.057982 | 0.0 | 5.67 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.1199 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 60338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60338 -125.87082 -125.87082 -13.742692 17.017125 -21.998084 -36.247117 -125.87082 0 60400 -125.87087 -125.87087 -0.39820705 0.8410003 -0.14330704 -1.8923144 -125.87087 0 60500 -125.87087 -125.87087 -0.010856204 0.13328842 0.057201358 -0.22305839 -125.87087 0 60600 -125.87087 -125.87087 0.03120252 0.046981237 -0.20249045 0.24911677 -125.87087 0 60700 -125.87087 -125.87087 -0.017783591 -0.022071103 -0.015487729 -0.015791941 -125.87087 0 60800 -125.87087 -125.87087 0.0083161938 0.00056893204 0.028730042 -0.0043503926 -125.87087 0 60900 -125.87087 -125.87087 0.00055085734 0.0030887291 -0.0078121581 0.006376001 -125.87087 0 61000 -125.87087 -125.87087 0.00044062502 4.1492048e-05 0.0019917875 -0.00071140443 -125.87087 0 61100 -125.87087 -125.87087 3.0779261e-06 1.9048107e-07 9.5939724e-05 -8.6896426e-05 -125.87087 0 61200 -125.87087 -125.87087 3.1798683e-09 1.886259e-08 4.7913866e-08 -5.7236851e-08 -125.87087 0 61300 -125.87087 -125.87087 -3.3681888e-09 -4.5884965e-09 -1.4666811e-09 -4.0493889e-09 -125.87087 0 61400 -125.87087 -125.87087 2.4198056e-09 9.0508741e-09 7.0690567e-09 -8.8605142e-09 -125.87087 0 61430 -125.87087 -125.87087 1.2447157e-09 1.5036247e-09 4.6086928e-10 1.7696531e-09 -125.87087 0 Loop time of 1.88593 on 1 procs for 1092 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 = -125.870821202 -125.870873412 -125.870873412 Force two-norm initial, final = 0.114509 7.37229e-12 Force max component initial, final = 0.0893069 4.36017e-12 Final line search alpha, max atom move = 1 4.36017e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.566 | 1.566 | 1.566 | 0.0 | 83.04 Neigh | 0.057121 | 0.057121 | 0.057121 | 0.0 | 3.03 Comm | 0.07097 | 0.07097 | 0.07097 | 0.0 | 3.76 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.1904 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 61430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61430 -125.87752 -125.87752 -13.40979 17.574725 -22.429652 -35.374443 -125.87752 0 61500 -125.87757 -125.87757 0.11131958 -0.4813645 0.24745611 0.56786714 -125.87757 0 61600 -125.87757 -125.87757 -0.0080849149 0.020035348 0.011956993 -0.056247085 -125.87757 0 61700 -125.87757 -125.87757 -0.0025221309 -0.02976219 -0.0038729376 0.026068735 -125.87757 0 61800 -125.87757 -125.87757 0.0045832162 0.0043054458 0.0042347094 0.0052094935 -125.87757 0 61888 -125.87757 -125.87757 0.00012853183 7.2773036e-05 0.00021324002 9.9582433e-05 -125.87757 0 Loop time of 0.856974 on 1 procs for 458 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 = -125.877518962 -125.877568962 -125.877568962 Force two-norm initial, final = 0.113779 6.55823e-07 Force max component initial, final = 0.0871538 5.25366e-07 Final line search alpha, max atom move = 1 5.25366e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71828 | 0.71828 | 0.71828 | 0.0 | 83.82 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 3.17 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Other | | 0.08571 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 61888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61888 -125.88402 -125.88402 -12.995254 18.131266 -22.828761 -34.288268 -125.88402 0 61900 -125.88405 -125.88405 3.0481223 -5.0272204 14.098911 0.072676172 -125.88405 0 62000 -125.88406 -125.88406 -0.14412472 -0.061019164 -0.17988353 -0.19147146 -125.88406 0 62100 -125.88406 -125.88406 0.16169191 0.40673888 0.070399183 0.0079376679 -125.88406 0 62200 -125.88406 -125.88406 0.0005440691 0.00027263391 -0.00013800343 0.0014975768 -125.88406 0 62300 -125.88406 -125.88406 -5.9321711e-06 -2.8057603e-05 -0.00013501969 0.00014528078 -125.88406 0 62400 -125.88406 -125.88406 -4.9457136e-08 -4.1694395e-13 -9.9450521e-08 -4.8920471e-08 -125.88406 0 62500 -125.88406 -125.88406 -3.858048e-09 -1.1205786e-09 -1.7079066e-09 -8.7456588e-09 -125.88406 0 62502 -125.88406 -125.88406 -3.2412448e-09 -9.9298283e-09 -8.37492e-09 8.581014e-09 -125.88406 0 Loop time of 1.24304 on 1 procs for 614 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 = -125.884017403 -125.884064673 -125.884064673 Force two-norm initial, final = 0.112655 4.1463e-11 Force max component initial, final = 0.0844749 2.44621e-11 Final line search alpha, max atom move = 1 2.44621e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 85.24 Neigh | 0.03624 | 0.03624 | 0.03624 | 0.0 | 2.92 Comm | 0.031865 | 0.031865 | 0.031865 | 0.0 | 2.56 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.1145 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 62502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62502 -125.89028 -125.89028 -13.326163 16.736915 -23.611522 -33.103882 -125.89028 0 62600 -125.89032 -125.89032 0.071990245 0.013956812 0.10161931 0.10039461 -125.89032 0 62700 -125.89032 -125.89032 -0.0054692647 0.00090372268 -0.017063595 -0.00024792208 -125.89032 0 62800 -125.89032 -125.89032 -0.0010198998 -0.008375195 -0.0047508126 0.010066308 -125.89032 0 62900 -125.89032 -125.89032 0.0014979826 -0.00026560893 0.0080938618 -0.003334305 -125.89032 0 62933 -125.89032 -125.89032 -6.9306986e-05 -5.0893299e-05 -9.2510012e-05 -6.4517647e-05 -125.89032 0 Loop time of 1.21825 on 1 procs for 431 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 = -125.890277943 -125.890322159 -125.890322159 Force two-norm initial, final = 0.110025 1.03768e-06 Force max component initial, final = 0.0815543 2.27906e-07 Final line search alpha, max atom move = 1 2.27906e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 84.87 Neigh | 0.038338 | 0.038338 | 0.038338 | 0.0 | 3.15 Comm | 0.022577 | 0.022577 | 0.022577 | 0.0 | 1.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.04 Other | | 0.1228 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 62933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62933 -125.89625 -125.89625 -11.913274 19.219642 -23.523973 -31.435489 -125.89625 0 63000 -125.89629 -125.89629 -0.79079921 -1.8698437 0.12232123 -0.62487514 -125.89629 0 63100 -125.89629 -125.89629 -0.017512712 0.39454069 -0.2751918 -0.17188703 -125.89629 0 63200 -125.89629 -125.89629 0.24108344 -0.010086118 0.12177542 0.61156101 -125.89629 0 63300 -125.89629 -125.89629 0.057186982 -0.10324384 0.002302877 0.27250191 -125.89629 0 63400 -125.89629 -125.89629 0.0038367641 -0.0020483625 0.025629767 -0.012071112 -125.89629 0 63500 -125.89629 -125.89629 1.1848736e-06 -8.2251063e-05 3.1128953e-05 5.467673e-05 -125.89629 0 63600 -125.89629 -125.89629 -1.8542591e-06 -1.5472205e-06 5.8912787e-07 -4.6046848e-06 -125.89629 0 63700 -125.89629 -125.89629 2.5286373e-07 1.5700638e-07 2.5357653e-07 3.4800827e-07 -125.89629 0 63748 -125.89629 -125.89629 4.2779464e-09 4.3751595e-09 2.2096155e-09 6.2490643e-09 -125.89629 0 Loop time of 1.9474 on 1 procs for 815 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 = -125.896253576 -125.896293935 -125.896293935 Force two-norm initial, final = 0.109235 4.41509e-11 Force max component initial, final = 0.0774416 1.53948e-11 Final line search alpha, max atom move = 1 1.53948e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 82.68 Neigh | 0.045306 | 0.045306 | 0.045306 | 0.0 | 2.33 Comm | 0.057807 | 0.057807 | 0.057807 | 0.0 | 2.97 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.2331 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 63748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63748 -125.90189 -125.90189 -11.230969 19.760739 -23.807033 -29.646611 -125.90189 0 63800 -125.90193 -125.90193 -0.03851408 -0.11486611 -0.056727257 0.056051126 -125.90193 0 63900 -125.90193 -125.90193 0.00068481637 0.0092988031 0.0093152279 -0.016559582 -125.90193 0 64000 -125.90193 -125.90193 0.017487003 0.012541725 0.036256455 0.0036628302 -125.90193 0 64093 -125.90193 -125.90193 -0.00063219345 0.018129393 -0.0053243056 -0.014701668 -125.90193 0 Loop time of 0.864345 on 1 procs for 345 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 = -125.901892737 -125.901929008 -125.901929008 Force two-norm initial, final = 0.106964 5.97232e-05 Force max component initial, final = 0.0730325 4.46575e-05 Final line search alpha, max atom move = 1 4.46575e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67601 | 0.67601 | 0.67601 | 0.0 | 78.21 Neigh | 0.059347 | 0.059347 | 0.059347 | 0.0 | 6.87 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 4.04 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.09365 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 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 : 64093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64093 -125.90715 -125.90715 -10.453515 20.309704 -24.050088 -27.620162 -125.90715 0 64100 -125.90717 -125.90717 3.715542 5.9228701 -1.3782923 6.6020482 -125.90717 0 64200 -125.90718 -125.90718 -0.38404437 -0.89442947 0.4751377 -0.73284133 -125.90718 0 64300 -125.90718 -125.90718 9.9241405e-05 -0.0010584017 -0.00055676795 0.0019128939 -125.90718 0 64400 -125.90718 -125.90718 4.837144e-06 -1.2614989e-05 0.00013894781 -0.00011182139 -125.90718 0 64500 -125.90718 -125.90718 1.4160418e-07 -1.2938008e-07 -3.0041553e-07 8.5460815e-07 -125.90718 0 64600 -125.90718 -125.90718 1.2392897e-08 -2.8473634e-08 2.8859941e-08 3.6792385e-08 -125.90718 0 64684 -125.90718 -125.90718 -5.7398985e-10 -3.2084485e-10 -2.3539191e-09 9.5279436e-10 -125.90718 0 Loop time of 1.16799 on 1 procs for 591 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 = -125.907146353 -125.90717823 -125.90717823 Force two-norm initial, final = 0.10441 6.42961e-12 Force max component initial, final = 0.0680386 5.79862e-12 Final line search alpha, max atom move = 1 5.79862e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99053 | 0.99053 | 0.99053 | 0.0 | 84.81 Neigh | 0.01644 | 0.01644 | 0.01644 | 0.0 | 1.41 Comm | 0.058502 | 0.058502 | 0.058502 | 0.0 | 5.01 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1017 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48957 ave 48957 max 48957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48957 Ave neighs/atom = 422.043 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64684 -125.91196 -125.91196 -9.5766096 20.809167 -24.233877 -25.305119 -125.91196 0 64700 -125.91199 -125.91199 -1.586004 2.1810875 -3.2935233 -3.6455761 -125.91199 0 64800 -125.91199 -125.91199 0.088734908 0.51374901 -0.65678976 0.40924547 -125.91199 0 64900 -125.91199 -125.91199 -0.16802021 -0.33801083 0.016656205 -0.18270602 -125.91199 0 65000 -125.91199 -125.91199 -0.069646688 0.39836985 -0.31731218 -0.28999773 -125.91199 0 65100 -125.91199 -125.91199 0.0022967427 0.0043165518 0.00015900117 0.002414675 -125.91199 0 65200 -125.91199 -125.91199 -9.5243314e-05 -0.0014973736 -0.00094117707 0.0021528208 -125.91199 0 65300 -125.91199 -125.91199 -2.5714386e-07 -7.8552094e-06 3.9520817e-06 3.1316961e-06 -125.91199 0 65369 -125.91199 -125.91199 2.6595752e-06 2.3963369e-06 -1.8392777e-06 7.4216665e-06 -125.91199 0 Loop time of 1.49248 on 1 procs for 685 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 = -125.911963931 -125.911991188 -125.911991188 Force two-norm initial, final = 0.101463 1.97493e-08 Force max component initial, final = 0.0623342 1.8282e-08 Final line search alpha, max atom move = 1 1.8282e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 84.18 Neigh | 0.027402 | 0.027402 | 0.027402 | 0.0 | 1.84 Comm | 0.037519 | 0.037519 | 0.037519 | 0.0 | 2.51 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.05 Other | | 0.1702 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65369 -125.91629 -125.91629 -8.6004441 21.31005 -24.371153 -22.740229 -125.91629 0 65400 -125.91631 -125.91631 -0.85585215 0.096796772 3.3757323 -6.0400855 -125.91631 0 65500 -125.91632 -125.91632 0.0053241562 0.050431289 0.027669743 -0.062128563 -125.91632 0 65600 -125.91632 -125.91632 -0.0007933354 -0.0052908228 0.00083640975 0.0020744069 -125.91632 0 65700 -125.91632 -125.91632 -0.001371815 -0.0028705252 -0.003578554 0.0023336342 -125.91632 0 65720 -125.91632 -125.91632 -0.0016563546 -0.00031371849 -0.0031128562 -0.0015424892 -125.91632 0 Loop time of 0.77343 on 1 procs for 351 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 = -125.916294049 -125.916316611 -125.916316611 Force two-norm initial, final = 0.0983535 1.02865e-05 Force max component initial, final = 0.0600322 7.66786e-06 Final line search alpha, max atom move = 1 7.66786e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62567 | 0.62567 | 0.62567 | 0.0 | 80.89 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 2.34 Comm | 0.036145 | 0.036145 | 0.036145 | 0.0 | 4.67 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.05 Other | | 0.09303 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 65720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65720 -125.92008 -125.92008 -7.525252 21.790137 -24.456728 -19.909166 -125.92008 0 65800 -125.9201 -125.9201 1.5973664 0.58355069 0.92280395 3.2857447 -125.9201 0 65900 -125.9201 -125.9201 -0.019896096 0.12323242 -0.086286494 -0.096634216 -125.9201 0 66000 -125.9201 -125.9201 0.055848606 0.10950749 -0.034095607 0.092133931 -125.9201 0 66100 -125.9201 -125.9201 0.0010378511 -0.00082633995 0.0089773205 -0.0050374274 -125.9201 0 66200 -125.9201 -125.9201 0.00030864522 -0.00057225341 -0.00031202476 0.0018102138 -125.9201 0 66300 -125.9201 -125.9201 7.5849433e-07 -6.2773823e-07 1.8428587e-06 1.0603625e-06 -125.9201 0 66400 -125.9201 -125.9201 1.323434e-07 5.2277391e-07 -1.7346506e-07 4.7721352e-08 -125.9201 0 66500 -125.9201 -125.9201 -1.1929988e-08 1.0731975e-08 -4.0812061e-08 -5.7098799e-09 -125.9201 0 66573 -125.9201 -125.9201 -5.6740938e-10 -2.6038497e-10 -9.8266326e-10 -4.5917991e-10 -125.9201 0 Loop time of 1.66612 on 1 procs for 853 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 = -125.920084899 -125.920102844 -125.920102844 Force two-norm initial, final = 0.0951331 3.24707e-12 Force max component initial, final = 0.0602417 2.42054e-12 Final line search alpha, max atom move = 1 2.42054e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4117 | 1.4117 | 1.4117 | 0.0 | 84.73 Neigh | 0.012334 | 0.012334 | 0.012334 | 0.0 | 0.74 Comm | 0.04805 | 0.04805 | 0.04805 | 0.0 | 2.88 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.06 Other | | 0.1928 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 66573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66573 -125.92328 -125.92328 -6.3462724 22.246397 -24.478674 -16.80654 -125.92328 0 66600 -125.9233 -125.9233 -0.73690875 0.55220176 -1.0489432 -1.7139848 -125.9233 0 66700 -125.9233 -125.9233 -0.16659307 0.34788084 -0.41090921 -0.43675082 -125.9233 0 66800 -125.9233 -125.9233 0.018149688 0.030710672 0.0023687538 0.021369639 -125.9233 0 66900 -125.9233 -125.9233 0.0084490331 0.013026422 -0.005056648 0.017377325 -125.9233 0 67000 -125.9233 -125.9233 -0.0041766823 0.0038087555 0.00033540168 -0.016674204 -125.9233 0 67100 -125.9233 -125.9233 -5.0654687e-06 -0.00010822829 1.8604428e-05 7.4427456e-05 -125.9233 0 67200 -125.9233 -125.9233 -4.0643179e-06 -5.2918151e-05 -1.0178631e-05 5.0903828e-05 -125.9233 0 67300 -125.9233 -125.9233 -2.682111e-09 5.0342128e-08 -5.2189297e-08 -6.1991638e-09 -125.9233 0 67400 -125.9233 -125.9233 -5.5852802e-09 -4.2607453e-08 2.4555914e-08 1.2956985e-09 -125.9233 0 67424 -125.9233 -125.9233 -6.6567448e-09 -9.5469401e-09 -8.0151566e-10 -9.6217788e-09 -125.9233 0 Loop time of 1.81579 on 1 procs for 851 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 = -125.923284822 -125.92329839 -125.92329839 Force two-norm initial, final = 0.0919155 3.38654e-11 Force max component initial, final = 0.0602947 2.37e-11 Final line search alpha, max atom move = 1 2.37e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 83.41 Neigh | 0.036966 | 0.036966 | 0.036966 | 0.0 | 2.04 Comm | 0.081054 | 0.081054 | 0.081054 | 0.0 | 4.46 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.06 Other | | 0.182 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 67424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67424 -125.92584 -125.92584 -5.069755 22.673458 -24.443897 -13.438826 -125.92584 0 67500 -125.92585 -125.92585 -0.38158564 -0.27677486 -0.92723824 0.059256195 -125.92585 0 67600 -125.92585 -125.92585 0.0085841004 -0.35387607 0.6198116 -0.24018323 -125.92585 0 67700 -125.92585 -125.92585 -0.06717563 -0.26463159 -0.0056043721 0.068709068 -125.92585 0 67800 -125.92585 -125.92585 -0.05471629 -0.028010747 -0.093897393 -0.042240732 -125.92585 0 67863 -125.92585 -125.92585 0.006829508 0.011766178 0.0025405614 0.0061817842 -125.92585 0 Loop time of 0.988387 on 1 procs for 439 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 = -125.925842883 -125.925852527 -125.925852527 Force two-norm initial, final = 0.0888904 3.98722e-05 Force max component initial, final = 0.0602081 2.89797e-05 Final line search alpha, max atom move = 1 2.89797e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77225 | 0.77225 | 0.77225 | 0.0 | 78.13 Neigh | 0.058096 | 0.058096 | 0.058096 | 0.0 | 5.88 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 2.47 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.133 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 67863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67863 -125.92771 -125.92771 -3.6897319 23.07865 -24.344665 -9.8031805 -125.92771 0 67900 -125.92772 -125.92772 -0.53607995 -0.62628122 -1.2921199 0.31016127 -125.92772 0 68000 -125.92772 -125.92772 -0.026872071 -0.0066880501 0.011535274 -0.085463437 -125.92772 0 68100 -125.92772 -125.92772 -0.004376137 -0.0061589339 -0.0061327722 -0.00083670482 -125.92772 0 68200 -125.92772 -125.92772 -0.0017893156 -0.0033150287 -0.0017947618 -0.00025815643 -125.92772 0 68300 -125.92772 -125.92772 -5.6833822e-07 -3.4281482e-06 4.1305899e-06 -2.4074563e-06 -125.92772 0 68400 -125.92772 -125.92772 -4.6465249e-09 -7.7711478e-09 -5.461726e-09 -7.0670088e-10 -125.92772 0 68479 -125.92772 -125.92772 -1.8873004e-09 -2.297975e-09 -4.8121997e-09 1.4482736e-09 -125.92772 0 Loop time of 1.41143 on 1 procs for 616 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 = -125.927709582 -125.927715986 -125.927715986 Force two-norm initial, final = 0.0862727 1.39105e-11 Force max component initial, final = 0.0599629 1.18533e-11 Final line search alpha, max atom move = 1 1.18533e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 85.09 Neigh | 0.022681 | 0.022681 | 0.022681 | 0.0 | 1.61 Comm | 0.058359 | 0.058359 | 0.058359 | 0.0 | 4.13 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.1284 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49014 ave 49014 max 49014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49014 Ave neighs/atom = 422.534 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 : 68479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68479 -125.92884 -125.92884 -2.2306585 23.422533 -24.187883 -5.926625 -125.92884 0 68500 -125.92884 -125.92884 -0.088299767 -0.22468776 0.10499929 -0.14521083 -125.92884 0 68600 -125.92884 -125.92884 0.0091413303 0.0060476213 0.017926533 0.0034498364 -125.92884 0 68700 -125.92884 -125.92884 0.0075432743 -0.014634307 0.043561226 -0.0062970961 -125.92884 0 68800 -125.92884 -125.92884 0.0015933108 0.0020285704 0.00075188105 0.001999481 -125.92884 0 68891 -125.92884 -125.92884 -0.0001163874 -0.00015251265 -2.216104e-05 -0.00017448851 -125.92884 0 Loop time of 0.637171 on 1 procs for 412 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 = -125.928837643 -125.928841666 -125.928841666 Force two-norm initial, final = 0.0842777 6.07213e-07 Force max component initial, final = 0.0595762 4.29777e-07 Final line search alpha, max atom move = 1 4.29777e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.534 | 0.534 | 0.534 | 0.0 | 83.81 Neigh | 0.0076511 | 0.0076511 | 0.0076511 | 0.0 | 1.20 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 3.75 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.07 Other | | 0.0711 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 68891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68891 -125.92918 -125.92918 -0.67733766 23.734806 -23.964542 -1.8022764 -125.92918 0 68900 -125.92919 -125.92919 -0.7138007 0.12465842 -1.234845 -1.0312156 -125.92919 0 69000 -125.92919 -125.92919 0.073803838 0.074378957 -0.024116175 0.17114873 -125.92919 0 69100 -125.92919 -125.92919 -0.0031969745 -0.0031782323 -0.0070033321 0.00059064082 -125.92919 0 69200 -125.92919 -125.92919 0.0060978424 0.00033958065 0.011615343 0.0063386041 -125.92919 0 69300 -125.92919 -125.92919 -0.00010536115 -0.0022771928 0.0018718474 8.9261903e-05 -125.92919 0 69400 -125.92919 -125.92919 4.8456467e-07 2.6652991e-07 3.3252846e-07 8.5463562e-07 -125.92919 0 69500 -125.92919 -125.92919 -9.6258951e-10 7.0806205e-10 -2.985707e-09 -6.1012355e-10 -125.92919 0 69538 -125.92919 -125.92919 -3.563207e-09 -7.6247323e-09 1.8169247e-09 -4.8818134e-09 -125.92919 0 Loop time of 0.980679 on 1 procs for 647 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 = -125.92918261 -125.929185395 -125.929185395 Force two-norm initial, final = 0.0832012 2.37123e-11 Force max component initial, final = 0.0590258 1.87792e-11 Final line search alpha, max atom move = 1 1.87792e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85152 | 0.85152 | 0.85152 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03222 | 0.03222 | 0.03222 | 0.0 | 3.29 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.07 Other | | 0.09605 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 69538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69538 -125.92878 -125.92878 0.80855213 -23.729556 24.007278 2.1479345 -125.92878 0 69600 -125.92878 -125.92878 0.20899906 0.19258912 0.22392294 0.21048513 -125.92878 0 69700 -125.92878 -125.92878 0.010114579 0.011472219 0.010826412 0.0080451072 -125.92878 0 69800 -125.92878 -125.92878 7.0457591e-05 0.00010448615 8.2753657e-05 2.4132963e-05 -125.92878 0 69900 -125.92878 -125.92878 1.12653e-08 8.143595e-07 -4.3261094e-07 -3.4795265e-07 -125.92878 0 70000 -125.92878 -125.92878 -4.4172861e-09 -6.0497683e-09 -7.2975581e-09 9.546802e-11 -125.92878 0 70027 -125.92878 -125.92878 -2.2811136e-09 -4.8846568e-09 -3.4785348e-09 1.519851e-09 -125.92878 0 Loop time of 0.759414 on 1 procs for 489 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 = -125.92877906 -125.928781897 -125.928781897 Force two-norm initial, final = 0.0833192 1.55185e-11 Force max component initial, final = 0.059131 1.20317e-11 Final line search alpha, max atom move = 1 1.20317e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64429 | 0.64429 | 0.64429 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037845 | 0.037845 | 0.037845 | 0.0 | 4.98 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.07667 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 70027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70027 -125.9276 -125.9276 2.3601292 -23.452812 24.268479 6.2647207 -125.9276 0 70100 -125.9276 -125.9276 0.095814945 0.50542431 -0.41945134 0.20147186 -125.9276 0 70200 -125.9276 -125.9276 0.13770246 0.21429107 -0.053465775 0.25228207 -125.9276 0 70300 -125.9276 -125.9276 0.037228697 -7.6209719e-05 0.074667552 0.03709475 -125.9276 0 70400 -125.9276 -125.9276 -0.012628352 0.0096306962 -0.053775224 0.0062594719 -125.9276 0 70500 -125.9276 -125.9276 -1.1135244e-07 -2.8420096e-07 -2.6495409e-07 2.1509772e-07 -125.9276 0 70596 -125.9276 -125.9276 -1.306646e-08 1.9269863e-09 -1.954024e-08 -2.1586125e-08 -125.9276 0 Loop time of 0.831623 on 1 procs for 569 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 = -125.927596066 -125.927600243 -125.927600243 Force two-norm initial, final = 0.0846251 7.2599e-11 Force max component initial, final = 0.0597744 5.31676e-11 Final line search alpha, max atom move = 1 5.31676e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71601 | 0.71601 | 0.71601 | 0.0 | 86.10 Neigh | 0.0033648 | 0.0033648 | 0.0033648 | 0.0 | 0.40 Comm | 0.028223 | 0.028223 | 0.028223 | 0.0 | 3.39 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.08328 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 70596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70596 -125.92568 -125.92568 3.827904 -23.129713 24.464037 10.149389 -125.92568 0 70600 -125.92568 -125.92568 -3.1470631 -6.1638851 -1.5537755 -1.7235287 -125.92568 0 70700 -125.92568 -125.92568 -0.32473644 -0.090360715 -0.41935032 -0.46449828 -125.92568 0 70800 -125.92568 -125.92568 -0.19803235 -0.41846957 -0.35856569 0.18293821 -125.92568 0 70900 -125.92568 -125.92568 0.03506018 0.023126562 0.046558836 0.035495143 -125.92568 0 71000 -125.92568 -125.92568 -9.6458885e-06 3.6987628e-06 -3.1749051e-05 -8.8737743e-07 -125.92568 0 71100 -125.92568 -125.92568 -1.1635786e-08 6.3727565e-07 -8.0048535e-07 1.2830234e-07 -125.92568 0 71192 -125.92568 -125.92568 6.373659e-10 4.1445696e-10 1.5829734e-09 -8.5332614e-11 -125.92568 0 Loop time of 0.866937 on 1 procs for 596 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 = -125.92567821 -125.92568484 -125.92568484 Force two-norm initial, final = 0.0868142 5.70575e-12 Force max component initial, final = 0.0602564 3.89883e-12 Final line search alpha, max atom move = 1 3.89883e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74506 | 0.74506 | 0.74506 | 0.0 | 85.94 Neigh | 0.0067375 | 0.0067375 | 0.0067375 | 0.0 | 0.78 Comm | 0.029114 | 0.029114 | 0.029114 | 0.0 | 3.36 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.08524 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 71192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71192 -125.92307 -125.92307 5.2058656 -22.764943 24.594253 13.788287 -125.92307 0 71200 -125.92308 -125.92308 -0.71600107 0.028292069 -2.0567855 -0.11950982 -125.92308 0 71300 -125.92308 -125.92308 -0.085206398 -0.13958097 -0.020594623 -0.0954436 -125.92308 0 71400 -125.92308 -125.92308 0.00010620301 0.00028193972 -0.00026014883 0.00029681815 -125.92308 0 71500 -125.92308 -125.92308 3.8373597e-05 2.879606e-06 9.8458686e-05 1.3782499e-05 -125.92308 0 71571 -125.92308 -125.92308 -2.3595521e-07 2.2839133e-07 3.7866879e-07 -1.3149258e-06 -125.92308 0 Loop time of 0.887708 on 1 procs for 379 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 = -125.923072995 -125.923082961 -125.923082961 Force two-norm initial, final = 0.0896235 6.90443e-09 Force max component initial, final = 0.0605777 3.23876e-09 Final line search alpha, max atom move = 1 3.23876e-09 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74852 | 0.74852 | 0.74852 | 0.0 | 84.32 Neigh | 0.010061 | 0.010061 | 0.010061 | 0.0 | 1.13 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 2.18 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.1092 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 71571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71571 -125.91983 -125.91983 6.4894137 -22.363179 24.660115 17.171305 -125.91983 0 71600 -125.91984 -125.91984 0.16466826 0.13659837 1.6260686 -1.2686622 -125.91984 0 71700 -125.91984 -125.91984 -0.0095286192 0.086136564 -0.034713105 -0.080009316 -125.91984 0 71800 -125.91984 -125.91984 -0.00022928046 -1.5695117e-05 -0.0002990148 -0.00037313147 -125.91984 0 71900 -125.91984 -125.91984 -1.4397654e-06 4.3013804e-07 -2.0038041e-06 -2.7456302e-06 -125.91984 0 72000 -125.91984 -125.91984 1.6244275e-08 -2.6608581e-08 6.180608e-08 1.3535326e-08 -125.91984 0 72100 -125.91984 -125.91984 6.4972183e-10 9.9496759e-10 2.0906339e-09 -1.136436e-09 -125.91984 0 72110 -125.91984 -125.91984 -1.6167288e-10 -2.3546209e-09 8.0980924e-10 1.059793e-09 -125.91984 0 Loop time of 1.23062 on 1 procs for 539 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 = -125.919830035 -125.919843992 -125.919843992 Force two-norm initial, final = 0.0928092 9.60873e-12 Force max component initial, final = 0.0607407 5.80006e-12 Final line search alpha, max atom move = 1 5.80006e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 86.03 Neigh | 0.022814 | 0.022814 | 0.022814 | 0.0 | 1.85 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 2.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.1214 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 72110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72110 -125.916 -125.916 7.6753139 -21.929005 24.663214 20.291733 -125.916 0 72200 -125.91602 -125.91602 -0.39259398 0.42151222 -0.16841831 -1.4308758 -125.91602 0 72300 -125.91602 -125.91602 0.28748956 -0.15214962 0.41757181 0.5970465 -125.91602 0 72400 -125.91602 -125.91602 -0.20229324 -0.16298022 -0.28151278 -0.16238671 -125.91602 0 72500 -125.91602 -125.91602 -0.031731972 -0.036431965 0.017345212 -0.076109163 -125.91602 0 72600 -125.91602 -125.91602 1.024569e-05 9.2522949e-06 1.525379e-05 6.2309865e-06 -125.91602 0 72700 -125.91602 -125.91602 7.6702198e-08 1.940036e-07 -1.2324081e-07 1.593438e-07 -125.91602 0 72782 -125.91602 -125.91602 -4.5501177e-09 -2.1888882e-08 1.5441563e-09 6.6943728e-09 -125.91602 0 Loop time of 1.11987 on 1 procs for 672 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 = -125.916000323 -125.916018712 -125.916018712 Force two-norm initial, final = 0.0961626 5.81405e-11 Force max component initial, final = 0.0607493 5.39191e-11 Final line search alpha, max atom move = 1 5.39191e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94296 | 0.94296 | 0.94296 | 0.0 | 84.20 Neigh | 0.0084367 | 0.0084367 | 0.0084367 | 0.0 | 0.75 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 2.99 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.1341 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72782 -125.91164 -125.91164 8.7616174 -21.466834 24.605668 23.146019 -125.91164 0 72800 -125.91166 -125.91166 -0.38501057 -0.51672485 -2.5101396 1.8718327 -125.91166 0 72900 -125.91166 -125.91166 -0.082683811 -0.018240735 -0.053176483 -0.17663421 -125.91166 0 73000 -125.91166 -125.91166 -0.043984279 -0.075886277 -0.090950943 0.034884381 -125.91166 0 73100 -125.91166 -125.91166 0.020312293 0.020700917 0.044301331 -0.0040653684 -125.91166 0 73200 -125.91166 -125.91166 7.7800035e-07 6.8646889e-05 4.6339142e-05 -0.00011265203 -125.91166 0 73300 -125.91166 -125.91166 5.9014464e-08 -1.4772662e-08 1.376203e-08 1.7805402e-07 -125.91166 0 73400 -125.91166 -125.91166 1.9916342e-09 1.3314004e-09 1.7634799e-09 2.8800224e-09 -125.91166 0 73484 -125.91166 -125.91166 9.3751384e-10 8.3545198e-10 1.0417778e-09 9.353117e-10 -125.91166 0 Loop time of 1.63311 on 1 procs for 702 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 = -125.911635565 -125.911658627 -125.911658627 Force two-norm initial, final = 0.0995147 5.76757e-12 Force max component initial, final = 0.0606087 2.56606e-12 Final line search alpha, max atom move = 1 2.56606e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2381 | 1.2381 | 1.2381 | 0.0 | 75.81 Neigh | 0.022422 | 0.022422 | 0.022422 | 0.0 | 1.37 Comm | 0.081756 | 0.081756 | 0.081756 | 0.0 | 5.01 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.2898 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49019 ave 49019 max 49019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49019 Ave neighs/atom = 422.578 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 : 73484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73484 -125.90679 -125.90679 9.7475613 -20.980856 24.490026 25.733514 -125.90679 0 73500 -125.90681 -125.90681 3.7936174 8.0457026 -0.53325608 3.8684056 -125.90681 0 73600 -125.90682 -125.90682 0.26737538 0.041869495 0.066720739 0.69353592 -125.90682 0 73700 -125.90682 -125.90682 -0.0096604384 -0.012691308 -0.0028084872 -0.01348152 -125.90682 0 73800 -125.90682 -125.90682 -0.0012466168 -0.0072925655 -0.00071943811 0.0042721532 -125.90682 0 73882 -125.90682 -125.90682 -7.5167614e-08 2.4652736e-07 -4.0472097e-07 -6.7309234e-08 -125.90682 0 Loop time of 1.01554 on 1 procs for 398 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.906787557 -125.906815358 -125.906815358 Force two-norm initial, final = 0.102734 1.55734e-09 Force max component initial, final = 0.0633881 9.96917e-10 Final line search alpha, max atom move = 0.5 4.98459e-10 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83432 | 0.83432 | 0.83432 | 0.0 | 82.15 Neigh | 0.0093718 | 0.0093718 | 0.0093718 | 0.0 | 0.92 Comm | 0.047369 | 0.047369 | 0.047369 | 0.0 | 4.66 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.1239 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 73882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73882 -125.90151 -125.90151 10.633448 -20.474988 24.319182 28.056149 -125.90151 0 73900 -125.90154 -125.90154 -1.2035146 -1.4208596 -2.3325239 0.14283991 -125.90154 0 74000 -125.90154 -125.90154 0.061792073 0.03531854 0.065848155 0.084209525 -125.90154 0 74100 -125.90154 -125.90154 -0.00046916752 -0.00027538487 -0.00071507828 -0.00041703941 -125.90154 0 74200 -125.90154 -125.90154 2.6652292e-06 -3.1523774e-06 3.1779236e-05 -2.0631171e-05 -125.90154 0 74300 -125.90154 -125.90154 4.2115902e-10 -7.2947215e-10 -1.0377447e-09 3.0306939e-09 -125.90154 0 74304 -125.90154 -125.90154 -1.3922754e-09 6.1101549e-09 -1.1047788e-09 -9.1822024e-09 -125.90154 0 Loop time of 0.819069 on 1 procs for 422 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 = -125.901507652 -125.901540101 -125.901540101 Force two-norm initial, final = 0.105723 3.06171e-11 Force max component initial, final = 0.069111 2.26184e-11 Final line search alpha, max atom move = 1 2.26184e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69444 | 0.69444 | 0.69444 | 0.0 | 84.78 Neigh | 0.012547 | 0.012547 | 0.012547 | 0.0 | 1.53 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 5.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.06829 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 74304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74304 -125.89585 -125.89585 11.420515 -19.952851 24.096292 30.118104 -125.89585 0 74400 -125.89588 -125.89588 -0.4200418 -0.34220267 -0.43554039 -0.48238234 -125.89588 0 74500 -125.89588 -125.89588 -0.086502825 -0.070168494 -0.24201072 0.052670739 -125.89588 0 74600 -125.89588 -125.89588 -0.065643147 -0.12138919 -0.10829557 0.032755316 -125.89588 0 74700 -125.89588 -125.89588 -0.056780376 0.01948481 -0.052814591 -0.13701135 -125.89588 0 74800 -125.89588 -125.89588 -0.00159346 -0.0025268628 0.0004779667 -0.0027314839 -125.89588 0 74900 -125.89588 -125.89588 -5.1401731e-07 -7.949551e-07 7.3923743e-06 -8.1394712e-06 -125.89588 0 75000 -125.89588 -125.89588 8.4851492e-07 7.9168486e-07 1.2594732e-06 4.9438674e-07 -125.89588 0 75100 -125.89588 -125.89588 6.5205297e-09 8.7856621e-09 -2.2738072e-08 3.3513999e-08 -125.89588 0 75200 -125.89588 -125.89588 2.2430542e-08 1.0770322e-09 1.6956854e-08 4.9257741e-08 -125.89588 0 75283 -125.89588 -125.89588 2.2920341e-09 5.0091574e-09 8.10522e-10 1.0564229e-09 -125.89588 0 Loop time of 1.77775 on 1 procs for 979 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 = -125.895846283 -125.895883161 -125.895883161 Force two-norm initial, final = 0.108409 1.50513e-11 Force max component initial, final = 0.0741921 1.23403e-11 Final line search alpha, max atom move = 1 1.23403e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.56 | 1.56 | 1.56 | 0.0 | 87.75 Neigh | 0.01092 | 0.01092 | 0.01092 | 0.0 | 0.61 Comm | 0.049289 | 0.049289 | 0.049289 | 0.0 | 2.77 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1563 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 75283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75283 -125.88985 -125.88985 12.110803 -19.417748 23.824685 31.925472 -125.88985 0 75300 -125.88989 -125.88989 -3.997012 -0.40989841 -11.658317 0.077179233 -125.88989 0 75400 -125.88989 -125.88989 0.0072828131 -0.082263542 0.0086379302 0.09547405 -125.88989 0 75500 -125.88989 -125.88989 0.0032787896 0.010708134 0.0022153915 -0.0030871564 -125.88989 0 75600 -125.88989 -125.88989 0.00041217869 0.0017255661 -0.0058738518 0.0053848218 -125.88989 0 75700 -125.88989 -125.88989 -6.6233315e-08 -2.9645488e-06 2.8857344e-06 -1.1988558e-07 -125.88989 0 75800 -125.88989 -125.88989 -2.4297671e-08 -3.8179589e-08 -2.123228e-08 -1.3481145e-08 -125.88989 0 75900 -125.88989 -125.88989 -3.4439291e-09 -8.2263418e-09 -2.9575648e-09 8.5211938e-10 -125.88989 0 76000 -125.88989 -125.88989 -2.2328503e-10 -8.5599485e-10 5.4386959e-10 -3.5772983e-10 -125.88989 0 76003 -125.88989 -125.88989 3.2481685e-11 3.8090146e-10 3.4473576e-10 -6.2819216e-10 -125.88989 0 Loop time of 1.1078 on 1 procs for 720 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 = -125.889852573 -125.889893555 -125.889893555 Force two-norm initial, final = 0.110744 2.3809e-12 Force max component initial, final = 0.0786465 1.5475e-12 Final line search alpha, max atom move = 1 1.5475e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92343 | 0.92343 | 0.92343 | 0.0 | 83.36 Neigh | 0.021292 | 0.021292 | 0.021292 | 0.0 | 1.92 Comm | 0.035972 | 0.035972 | 0.035972 | 0.0 | 3.25 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.06 Other | | 0.1262 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 76003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76003 -125.88358 -125.88358 13.530538 -16.940003 23.921572 33.610045 -125.88358 0 76100 -125.88362 -125.88362 -0.56284565 -0.91295876 -0.13001064 -0.64556754 -125.88362 0 76200 -125.88362 -125.88362 0.0018396433 0.011651466 -0.009876057 0.003743521 -125.88362 0 76300 -125.88362 -125.88362 3.3346708e-05 7.132693e-05 1.0073925e-05 1.8639267e-05 -125.88362 0 76400 -125.88362 -125.88362 -2.577959e-08 -3.9333535e-08 -3.8362807e-08 3.5757345e-10 -125.88362 0 76500 -125.88362 -125.88362 9.8733347e-10 -5.1881676e-09 4.495503e-10 7.7006177e-09 -125.88362 0 76536 -125.88362 -125.88362 5.8657802e-09 7.8917625e-10 1.1472578e-08 5.3355859e-09 -125.88362 0 Loop time of 1.52834 on 1 procs for 533 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 = -125.883577903 -125.883622756 -125.883622756 Force two-norm initial, final = 0.111594 3.13752e-11 Force max component initial, final = 0.0827988 2.8263e-11 Final line search alpha, max atom move = 1 2.8263e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2655 | 1.2655 | 1.2655 | 0.0 | 82.80 Neigh | 0.022322 | 0.022322 | 0.022322 | 0.0 | 1.46 Comm | 0.060968 | 0.060968 | 0.060968 | 0.0 | 3.99 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.04 Other | | 0.1788 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 76536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76536 -125.87707 -125.87707 13.205235 -18.333692 23.143321 34.806076 -125.87707 0 76600 -125.87712 -125.87712 0.879121 0.52831195 1.3332299 0.77582112 -125.87712 0 76700 -125.87712 -125.87712 -0.045112674 -0.051944989 -0.027380537 -0.056012497 -125.87712 0 76800 -125.87712 -125.87712 0.0058131929 0.0055104282 0.0023723121 0.0095568384 -125.87712 0 76900 -125.87712 -125.87712 0.00053458678 -0.00027957737 0.0016134249 0.00026991284 -125.87712 0 77000 -125.87712 -125.87712 -3.5429976e-06 -6.369613e-06 -7.2648568e-07 -3.5328943e-06 -125.87712 0 77100 -125.87712 -125.87712 -7.4486623e-07 -1.9384051e-06 2.1218765e-07 -5.0838119e-07 -125.87712 0 77200 -125.87712 -125.87712 -8.8762633e-07 -2.9518342e-06 7.176702e-07 -4.2871498e-07 -125.87712 0 77300 -125.87712 -125.87712 -3.5816415e-09 -1.7149681e-08 -1.2271556e-08 1.8676312e-08 -125.87712 0 77326 -125.87712 -125.87712 4.4388028e-09 5.6782439e-09 5.5549684e-09 2.0831961e-09 -125.87712 0 Loop time of 1.12473 on 1 procs for 790 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 = -125.877068896 -125.877116803 -125.877116803 Force two-norm initial, final = 0.114252 2.5008e-11 Force max component initial, final = 0.085748 1.39899e-11 Final line search alpha, max atom move = 1 1.39899e-11 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94208 | 0.94208 | 0.94208 | 0.0 | 83.76 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 2.01 Comm | 0.040636 | 0.040636 | 0.040636 | 0.0 | 3.61 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.1184 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 77326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77326 -125.87037 -125.87037 14.445263 -16.462773 22.792203 37.006359 -125.87037 0 77400 -125.87042 -125.87042 -0.10374623 -2.1368536 1.1754533 0.6501616 -125.87042 0 77500 -125.87042 -125.87042 -0.024517407 -0.066708083 -0.016186374 0.0093422352 -125.87042 0 77600 -125.87042 -125.87042 -0.0042615388 0.00012070481 -0.0075722799 -0.0053330412 -125.87042 0 77700 -125.87042 -125.87042 -0.00032071175 -0.00029542976 -0.00033438617 -0.00033231931 -125.87042 0 77800 -125.87042 -125.87042 -6.5397844e-08 -1.1038032e-07 -3.9661096e-08 -4.6152113e-08 -125.87042 0 77896 -125.87042 -125.87042 4.7514127e-08 4.9566805e-08 2.5121091e-08 6.7854484e-08 -125.87042 0 Loop time of 0.811616 on 1 procs for 570 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 = -125.870369928 -125.870421517 -125.870421517 Force two-norm initial, final = 0.116405 2.17342e-10 Force max component initial, final = 0.0911716 1.6717e-10 Final line search alpha, max atom move = 1 1.6717e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66505 | 0.66505 | 0.66505 | 0.0 | 81.94 Neigh | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.91 Comm | 0.028246 | 0.028246 | 0.028246 | 0.0 | 3.48 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.09401 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48979 ave 48979 max 48979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48979 Ave neighs/atom = 422.233 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 : 77896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77896 -125.86352 -125.86352 13.951206 -17.219351 22.310362 36.762608 -125.86352 0 77900 -125.86353 -125.86353 -17.783834 -32.321763 -22.008079 0.97834078 -125.86353 0 78000 -125.86357 -125.86357 -0.31181658 -0.12328869 -0.068852021 -0.74330903 -125.86357 0 78100 -125.86357 -125.86357 -0.011485929 0.0055922591 -0.029585857 -0.010464188 -125.86357 0 78200 -125.86357 -125.86357 0.0015225515 0.00448677 0.0002943228 -0.00021343825 -125.86357 0 78300 -125.86357 -125.86357 -2.0503995e-07 4.7159125e-06 1.7613104e-06 -7.0923427e-06 -125.86357 0 78400 -125.86357 -125.86357 5.3103428e-09 4.1059519e-09 1.3929887e-08 -2.1048103e-09 -125.86357 0 78492 -125.86357 -125.86357 5.7495386e-10 -7.9102337e-11 6.2064881e-10 1.1833151e-09 -125.86357 0 Loop time of 0.830801 on 1 procs for 596 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 = -125.863519324 -125.863572139 -125.863572139 Force two-norm initial, final = 0.116106 4.88205e-12 Force max component initial, final = 0.0905743 2.91538e-12 Final line search alpha, max atom move = 1 2.91538e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69985 | 0.69985 | 0.69985 | 0.0 | 84.24 Neigh | 0.016076 | 0.016076 | 0.016076 | 0.0 | 1.94 Comm | 0.029473 | 0.029473 | 0.029473 | 0.0 | 3.55 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.07 Other | | 0.08465 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48995 ave 48995 max 48995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48995 Ave neighs/atom = 422.371 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78492 -125.85655 -125.85655 14.207403 -16.657925 21.846868 37.433267 -125.85655 0 78500 -125.85659 -125.85659 -4.0081518 -3.2525919 -6.1579571 -2.6139066 -125.85659 0 78600 -125.85661 -125.85661 -0.15669933 -0.12555473 -0.24118611 -0.10335713 -125.85661 0 78700 -125.85661 -125.85661 -0.010716018 -0.027948739 0.084792115 -0.08899143 -125.85661 0 78800 -125.85661 -125.85661 0.1471883 -0.021504843 0.32070737 0.14236236 -125.85661 0 78900 -125.85661 -125.85661 -0.002620146 0.0048137765 -0.031764642 0.019090427 -125.85661 0 78901 -125.85661 -125.85661 0.0051632271 0.0043537142 0.0088074827 0.0023284845 -125.85661 0 Loop time of 0.58217 on 1 procs for 409 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 = -125.856552206 -125.856606685 -125.856606685 Force two-norm initial, final = 0.116445 4.37796e-05 Force max component initial, final = 0.0922298 2.17005e-05 Final line search alpha, max atom move = 1 2.17005e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47116 | 0.47116 | 0.47116 | 0.0 | 80.93 Neigh | 0.030441 | 0.030441 | 0.030441 | 0.0 | 5.23 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.75 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.07 Other | | 0.05824 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48947 ave 48947 max 48947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48947 Ave neighs/atom = 421.957 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 : 78901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78901 -125.84951 -125.84951 15.218552 -15.267859 22.515018 38.408496 -125.84951 0 79000 -125.84956 -125.84956 -0.06990442 0.0506023 -0.187923 -0.072392559 -125.84956 0 79100 -125.84957 -125.84957 0.0011253124 -0.016019912 0.0039877183 0.015408131 -125.84957 0 79200 -125.84957 -125.84957 1.5843078e-05 -0.0004746709 0.00032653169 0.00019566844 -125.84957 0 79300 -125.84957 -125.84957 4.0238378e-08 9.8906987e-06 -1.133893e-05 1.5689467e-06 -125.84957 0 79400 -125.84957 -125.84957 9.3779702e-10 7.1778971e-10 9.4228809e-10 1.1533133e-09 -125.84957 0 79441 -125.84957 -125.84957 -4.5028875e-10 -9.7706194e-10 2.4849189e-10 -6.2229619e-10 -125.84957 0 Loop time of 0.784725 on 1 procs for 540 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 = -125.849508956 -125.849565411 -125.849565411 Force two-norm initial, final = 0.118043 3.13499e-12 Force max component initial, final = 0.0946359 2.40758e-12 Final line search alpha, max atom move = 1 2.40758e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64862 | 0.64862 | 0.64862 | 0.0 | 82.66 Neigh | 0.024507 | 0.024507 | 0.024507 | 0.0 | 3.12 Comm | 0.028665 | 0.028665 | 0.028665 | 0.0 | 3.65 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.08 Other | | 0.0822 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 79441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79441 -125.84243 -125.84243 14.494414 -15.53736 20.826714 38.193889 -125.84243 0 79500 -125.84248 -125.84248 0.0032241171 0.28014672 -0.024529097 -0.24594527 -125.84248 0 79600 -125.84248 -125.84248 -0.039284389 -0.096999803 0.032715194 -0.053568558 -125.84248 0 79700 -125.84248 -125.84248 0.0022252717 0.0085067624 0.00048991969 -0.0023208669 -125.84248 0 79800 -125.84248 -125.84248 -2.1107488e-05 -3.8603611e-05 2.4126792e-06 -2.7131531e-05 -125.84248 0 79900 -125.84248 -125.84248 1.0791476e-05 1.1412173e-05 1.0636274e-05 1.0325981e-05 -125.84248 0 79970 -125.84248 -125.84248 7.8904142e-08 -2.7612807e-08 -3.8204128e-08 3.0252936e-07 -125.84248 0 Loop time of 0.950774 on 1 procs for 529 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 = -125.842425499 -125.842482364 -125.842482364 Force two-norm initial, final = 0.11595 7.55596e-10 Force max component initial, final = 0.0941107 7.45433e-10 Final line search alpha, max atom move = 1 7.45433e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78699 | 0.78699 | 0.78699 | 0.0 | 82.77 Neigh | 0.04263 | 0.04263 | 0.04263 | 0.0 | 4.48 Comm | 0.02847 | 0.02847 | 0.02847 | 0.0 | 2.99 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.09201 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 79970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79970 -125.83534 -125.83534 14.533898 -14.9784 20.278599 38.301495 -125.83534 0 80000 -125.83539 -125.83539 0.59739384 0.73303994 -0.05657992 1.1157215 -125.83539 0 80100 -125.83539 -125.83539 -0.020211386 -0.0025284705 -0.07222882 0.014123133 -125.83539 0 80200 -125.83539 -125.83539 9.5017855e-07 5.5108896e-05 -0.00012840024 7.6141876e-05 -125.83539 0 80300 -125.83539 -125.83539 -3.2685604e-07 -4.212512e-07 -3.0773206e-07 -2.5158484e-07 -125.83539 0 80400 -125.83539 -125.83539 -5.5646956e-10 -4.9088549e-09 -1.3713235e-09 4.6107698e-09 -125.83539 0 80432 -125.83539 -125.83539 -4.0611494e-10 -7.4219612e-10 -1.5096555e-09 1.0335069e-09 -125.83539 0 Loop time of 0.906516 on 1 procs for 462 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 = -125.835335155 -125.835391505 -125.835391505 Force two-norm initial, final = 0.115138 8.2251e-12 Force max component initial, final = 0.0943794 3.72004e-12 Final line search alpha, max atom move = 1 3.72004e-12 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76828 | 0.76828 | 0.76828 | 0.0 | 84.75 Neigh | 0.028501 | 0.028501 | 0.028501 | 0.0 | 3.14 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 3.15 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.08045 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 80432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80432 -125.82826 -125.82826 15.343949 -13.977874 19.764771 40.244949 -125.82826 0 80500 -125.82832 -125.82832 -0.50770449 -2.0770656 -3.0658699 3.619822 -125.82832 0 80600 -125.82832 -125.82832 0.026276694 -0.050524486 0.073011767 0.0563428 -125.82832 0 80700 -125.82832 -125.82832 0.0044612613 -0.00011385667 0.0075745318 0.0059231089 -125.82832 0 80800 -125.82832 -125.82832 -0.025721389 -0.027193102 -0.023650201 -0.026320863 -125.82832 0 80900 -125.82832 -125.82832 -9.7614508e-05 -0.00011468425 -8.7766639e-05 -9.0392635e-05 -125.82832 0 80999 -125.82832 -125.82832 -1.0259599e-09 -2.4942245e-09 -1.7316377e-10 -4.1049149e-10 -125.82832 0 Loop time of 1.89092 on 1 procs for 567 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.828261762 -125.828319303 -125.828319303 Force two-norm initial, final = 0.117847 1.63501e-11 Force max component initial, final = 0.0991719 6.14668e-12 Final line search alpha, max atom move = 1 6.14668e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5225 | 1.5225 | 1.5225 | 0.0 | 80.52 Neigh | 0.06909 | 0.06909 | 0.06909 | 0.0 | 3.65 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 6.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.04 Other | | 0.1825 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 80999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80999 -125.82124 -125.82124 14.43855 -13.873174 19.136451 38.052372 -125.82124 0 81000 -125.82124 -125.82124 -10.079595 -15.536387 -6.5628831 -8.1395152 -125.82124 0 81100 -125.82129 -125.82129 -0.092314626 -0.12080581 -0.072607209 -0.083530854 -125.82129 0 81178 -125.82129 -125.82129 0.0030439618 0.0035562489 0.0026480272 0.0029276093 -125.82129 0 Loop time of 0.37719 on 1 procs for 179 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 = -125.82123953 -125.821294807 -125.821294807 Force two-norm initial, final = 0.112551 1.56576e-05 Force max component initial, final = 0.0937725 8.7642e-06 Final line search alpha, max atom move = 1 8.7642e-06 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28788 | 0.28788 | 0.28788 | 0.0 | 76.32 Neigh | 0.040911 | 0.040911 | 0.040911 | 0.0 | 10.85 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 2.95 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.05 Other | | 0.03703 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 81178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81178 -125.81429 -125.81429 14.315215 -13.32627 18.546407 37.725507 -125.81429 0 81200 -125.81433 -125.81433 -2.1390999 -3.9716321 0.019658581 -2.4653263 -125.81433 0 81300 -125.81434 -125.81434 -0.38554509 -0.71449007 -1.2667325 0.82458733 -125.81434 0 81400 -125.81434 -125.81434 -0.39589724 -0.032693372 -0.5619655 -0.59303286 -125.81434 0 81500 -125.81434 -125.81434 0.22309191 0.10397132 0.20508015 0.36022426 -125.81434 0 81600 -125.81434 -125.81434 0.015797657 0.010875609 0.014283464 0.022233897 -125.81434 0 81700 -125.81434 -125.81434 4.7149063e-06 -4.2038376e-07 1.8389037e-06 1.2726199e-05 -125.81434 0 81800 -125.81434 -125.81434 -6.4693108e-08 5.1224518e-07 -1.145131e-06 4.3880651e-07 -125.81434 0 81877 -125.81434 -125.81434 3.3578395e-09 1.9081309e-09 1.2438275e-09 6.92156e-09 -125.81434 0 Loop time of 1.12929 on 1 procs for 699 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 = -125.81428573 -125.81433993 -125.81433993 Force two-norm initial, final = 0.110831 2.52497e-11 Force max component initial, final = 0.0929704 1.70573e-11 Final line search alpha, max atom move = 1 1.70573e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93804 | 0.93804 | 0.93804 | 0.0 | 83.06 Neigh | 0.019498 | 0.019498 | 0.019498 | 0.0 | 1.73 Comm | 0.052895 | 0.052895 | 0.052895 | 0.0 | 4.68 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.1179 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 81877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81877 -125.80743 -125.80743 16.613058 -11.875522 18.491437 43.223258 -125.80743 0 81900 -125.80748 -125.80748 -1.0333784 -1.0806144 -1.3101834 -0.70933732 -125.80748 0 82000 -125.80749 -125.80749 0.055012621 0.084010146 0.016704198 0.06432352 -125.80749 0 82100 -125.80749 -125.80749 0.011669775 0.006581607 0.042516646 -0.014088927 -125.80749 0 82200 -125.80749 -125.80749 -0.00051157568 -0.0023263735 -0.002342549 0.0031341955 -125.80749 0 82275 -125.80749 -125.80749 3.398476e-06 -6.7197086e-05 -5.5829798e-05 0.00013322231 -125.80749 0 Loop time of 0.715709 on 1 procs for 398 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 = -125.807428305 -125.807485682 -125.807485682 Force two-norm initial, final = 0.121436 6.93339e-07 Force max component initial, final = 0.106523 3.28321e-07 Final line search alpha, max atom move = 1 3.28321e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5928 | 0.5928 | 0.5928 | 0.0 | 82.83 Neigh | 0.023207 | 0.023207 | 0.023207 | 0.0 | 3.24 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 5.35 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.06 Other | | 0.0609 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48939 ave 48939 max 48939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48939 Ave neighs/atom = 421.888 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 : 82275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82275 -125.8007 -125.8007 13.898624 -12.246895 17.305806 36.63696 -125.8007 0 82300 -125.80075 -125.80075 0.83460458 -1.5471619 1.1202201 2.9307555 -125.80075 0 82400 -125.80075 -125.80075 -0.17184095 -0.19942932 -0.1946699 -0.12142363 -125.80075 0 82500 -125.80075 -125.80075 -0.050149199 0.045075219 -0.17415848 -0.021364332 -125.80075 0 82600 -125.80075 -125.80075 -0.008124116 -0.0078275575 -0.022267605 0.0057228144 -125.80075 0 82700 -125.80075 -125.80075 -1.0518596e-05 1.2458005e-05 7.0207826e-05 -0.00011422162 -125.80075 0 82800 -125.80075 -125.80075 -2.559562e-06 -4.7243121e-06 2.2242051e-06 -5.1785791e-06 -125.80075 0 82850 -125.80075 -125.80075 -1.5526239e-07 -1.7197312e-08 -2.5718384e-07 -1.9140601e-07 -125.80075 0 Loop time of 0.938182 on 1 procs for 575 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 = -125.800701956 -125.80075285 -125.80075285 Force two-norm initial, final = 0.10643 8.61082e-10 Force max component initial, final = 0.0902948 6.33865e-10 Final line search alpha, max atom move = 1 6.33865e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77956 | 0.77956 | 0.77956 | 0.0 | 83.09 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 2.08 Comm | 0.04721 | 0.04721 | 0.04721 | 0.0 | 5.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.09115 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 82850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82850 -125.79411 -125.79411 13.635597 -11.720604 16.679223 35.94817 -125.79411 0 82900 -125.79415 -125.79415 0.35928108 0.5049488 0.68745266 -0.11455822 -125.79415 0 83000 -125.79415 -125.79415 0.00067450658 -0.0757972 -0.016585984 0.094406704 -125.79415 0 83100 -125.79415 -125.79415 -4.1150195e-05 7.3167745e-05 1.1287914e-06 -0.00019774712 -125.79415 0 83200 -125.79415 -125.79415 1.9708507e-07 2.4681044e-06 -3.8472386e-06 1.9703895e-06 -125.79415 0 83289 -125.79415 -125.79415 -3.3328712e-07 -2.409339e-07 -4.3059367e-07 -3.2833379e-07 -125.79415 0 Loop time of 0.622193 on 1 procs for 439 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 = -125.794105318 -125.794154199 -125.794154199 Force two-norm initial, final = 0.103927 1.46203e-09 Force max component initial, final = 0.0886003 1.0613e-09 Final line search alpha, max atom move = 1 1.0613e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51436 | 0.51436 | 0.51436 | 0.0 | 82.67 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.05 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.80 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.07 Other | | 0.06466 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48939 ave 48939 max 48939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48939 Ave neighs/atom = 421.888 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83289 -125.78766 -125.78766 14.157796 -10.88783 17.70147 35.659746 -125.78766 0 83300 -125.7877 -125.7877 -7.0488384 -9.5786029 8.7712418 -20.339154 -125.7877 0 83400 -125.78771 -125.78771 0.099088751 0.093831149 0.12381496 0.079620142 -125.78771 0 83500 -125.78771 -125.78771 -6.6407985e-05 -0.0038851648 0.0061502885 -0.0024643476 -125.78771 0 83600 -125.78771 -125.78771 8.5354529e-05 4.6104348e-05 0.00013382658 7.613266e-05 -125.78771 0 83700 -125.78771 -125.78771 9.5049034e-06 6.1574471e-06 1.2566864e-05 9.7903988e-06 -125.78771 0 83800 -125.78771 -125.78771 3.1957615e-07 1.2405665e-06 -8.8430653e-07 6.0246845e-07 -125.78771 0 83900 -125.78771 -125.78771 8.9682006e-07 -3.3204858e-08 1.6872013e-06 1.0364637e-06 -125.78771 0 84000 -125.78771 -125.78771 5.3746686e-09 -1.4148145e-08 -1.1425313e-08 4.1697464e-08 -125.78771 0 84052 -125.78771 -125.78771 1.8736302e-09 4.4038249e-09 -8.872152e-09 1.0089218e-08 -125.78771 0 Loop time of 1.6697 on 1 procs for 763 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 = -125.787664137 -125.787711511 -125.787711511 Force two-norm initial, final = 0.103725 6.53004e-11 Force max component initial, final = 0.0878925 2.48673e-11 Final line search alpha, max atom move = 1 2.48673e-11 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 83.10 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 1.21 Comm | 0.069679 | 0.069679 | 0.069679 | 0.0 | 4.17 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.05 Other | | 0.191 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 84052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84052 -125.78139 -125.78139 12.992896 -10.683622 15.393863 34.268447 -125.78139 0 84100 -125.78144 -125.78144 -0.93448184 -1.6683505 1.841645 -2.9767401 -125.78144 0 84200 -125.78144 -125.78144 0.031156548 -0.073368895 0.030156743 0.13668179 -125.78144 0 84300 -125.78144 -125.78144 0.0025934975 0.0083776264 -0.011114569 0.010517435 -125.78144 0 84400 -125.78144 -125.78144 0.00043517901 0.0021049731 -0.0014327294 0.00063329335 -125.78144 0 84442 -125.78144 -125.78144 8.1432822e-07 -3.5867561e-06 5.989877e-06 3.986371e-08 -125.78144 0 Loop time of 0.604787 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.781393541 -125.781437778 -125.781437778 Force two-norm initial, final = 0.0982527 3.12041e-08 Force max component initial, final = 0.0844663 1.47645e-08 Final line search alpha, max atom move = 0.5 7.38223e-09 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48757 | 0.48757 | 0.48757 | 0.0 | 80.62 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 4.85 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 3.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.08 Other | | 0.06403 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 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 : 84442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84442 -125.77531 -125.77531 12.623559 -10.175457 14.746957 33.299176 -125.77531 0 84500 -125.77535 -125.77535 0.54849048 0.62192319 0.62691017 0.39663807 -125.77535 0 84600 -125.77535 -125.77535 -0.19491578 -0.020801537 -0.14480731 -0.41913851 -125.77535 0 84700 -125.77535 -125.77535 -0.15991106 0.053037029 -0.45733772 -0.075432498 -125.77535 0 84800 -125.77535 -125.77535 -0.091737133 0.045303742 -0.20485386 -0.11566128 -125.77535 0 84900 -125.77535 -125.77535 -0.00018036774 4.4209771e-05 -0.0025101277 0.0019248147 -125.77535 0 85000 -125.77535 -125.77535 -5.2205864e-06 -5.8056193e-07 -1.194461e-06 -1.3886736e-05 -125.77535 0 85100 -125.77535 -125.77535 -7.3701459e-08 -1.5480601e-07 4.6463775e-08 -1.1276214e-07 -125.77535 0 85200 -125.77535 -125.77535 -3.6377795e-09 -6.7416057e-09 -3.8357751e-10 -3.7881553e-09 -125.77535 0 85240 -125.77535 -125.77535 5.2443258e-10 1.402735e-09 2.5155802e-10 -8.099526e-11 -125.77535 0 Loop time of 1.37367 on 1 procs for 798 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 = -125.775305903 -125.775347595 -125.775347595 Force two-norm initial, final = 0.0951374 3.85297e-12 Force max component initial, final = 0.08208 3.4578e-12 Final line search alpha, max atom move = 1 3.4578e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 83.91 Neigh | 0.019988 | 0.019988 | 0.019988 | 0.0 | 1.46 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 3.15 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.1567 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 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 : 85240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85240 -125.76942 -125.76942 13.049872 -9.4767171 15.249181 33.377153 -125.76942 0 85300 -125.76946 -125.76946 -0.19757566 -0.25754773 -0.43540043 0.10022118 -125.76946 0 85400 -125.76946 -125.76946 0.002245828 -0.0092819549 0.0052468465 0.010772592 -125.76946 0 85500 -125.76946 -125.76946 0.0095841605 0.0052834695 0.014726497 0.0087425154 -125.76946 0 85600 -125.76946 -125.76946 -0.00031516595 0.0018633308 0.0021884009 -0.0049972296 -125.76946 0 85700 -125.76946 -125.76946 -7.7835901e-08 4.0583347e-07 -7.0834037e-07 6.8999203e-08 -125.76946 0 85800 -125.76946 -125.76946 -3.5329014e-10 1.3451813e-08 -1.0287732e-08 -4.223951e-09 -125.76946 0 85856 -125.76946 -125.76946 -3.9126635e-10 -1.5935699e-10 -3.4225861e-11 -9.8021618e-10 -125.76946 0 Loop time of 1.76745 on 1 procs for 616 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 = -125.769416616 -125.769456634 -125.769456634 Force two-norm initial, final = 0.0952482 2.83279e-12 Force max component initial, final = 0.0822748 2.41623e-12 Final line search alpha, max atom move = 1 2.41623e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 85.11 Neigh | 0.013526 | 0.013526 | 0.013526 | 0.0 | 0.77 Comm | 0.059678 | 0.059678 | 0.059678 | 0.0 | 3.38 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.04 Other | | 0.1891 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 85856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85856 -125.76374 -125.76374 11.794656 -9.1738563 13.434481 31.123344 -125.76374 0 85900 -125.76378 -125.76378 -0.15576408 0.02443484 -0.11271201 -0.37901507 -125.76378 0 86000 -125.76378 -125.76378 0.0067668752 0.017434148 0.00013518308 0.0027312943 -125.76378 0 86100 -125.76378 -125.76378 0.00073517099 0.0029663441 -0.00029527446 -0.00046555665 -125.76378 0 86178 -125.76378 -125.76378 0.00021977719 7.9003262e-06 0.00030802324 0.00034340801 -125.76378 0 Loop time of 0.820493 on 1 procs for 322 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 = -125.763740316 -125.763776625 -125.763776625 Force two-norm initial, final = 0.0883786 1.15248e-06 Force max component initial, final = 0.0767218 8.46526e-07 Final line search alpha, max atom move = 1 8.46526e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70109 | 0.70109 | 0.70109 | 0.0 | 85.45 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 2.39 Comm | 0.020772 | 0.020772 | 0.020772 | 0.0 | 2.53 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.05 Other | | 0.07854 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 86178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86178 -125.75828 -125.75828 11.344411 -8.6832539 12.777507 29.938981 -125.75828 0 86200 -125.75831 -125.75831 -1.6309533 1.2118605 -10.186479 4.0817591 -125.75831 0 86300 -125.75832 -125.75832 -0.29196466 -0.67731961 0.066064788 -0.26463916 -125.75832 0 86400 -125.75832 -125.75832 -0.2325156 0.13865858 -0.75274767 -0.083457708 -125.75832 0 86500 -125.75832 -125.75832 -0.064463118 -0.01135695 0.013609284 -0.19564169 -125.75832 0 86600 -125.75832 -125.75832 0.00013021384 0.00071969224 -0.00047057521 0.00014152448 -125.75832 0 86700 -125.75832 -125.75832 2.1722656e-06 -2.0719352e-05 6.4131382e-06 2.0823011e-05 -125.75832 0 86800 -125.75832 -125.75832 1.3817448e-09 1.1634136e-08 7.9120812e-09 -1.5400983e-08 -125.75832 0 86873 -125.75832 -125.75832 -5.4082388e-10 1.4720829e-10 1.6535288e-10 -1.9350328e-09 -125.75832 0 Loop time of 2.05348 on 1 procs for 695 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 = -125.758283581 -125.758317128 -125.758317128 Force two-norm initial, final = 0.0847918 1.07677e-11 Force max component initial, final = 0.0738045 4.77014e-12 Final line search alpha, max atom move = 1 4.77014e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 83.34 Neigh | 0.022424 | 0.022424 | 0.022424 | 0.0 | 1.09 Comm | 0.084199 | 0.084199 | 0.084199 | 0.0 | 4.10 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.04 Other | | 0.2344 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 86873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86873 -125.75306 -125.75306 10.041008 -9.5518176 12.118025 27.556816 -125.75306 0 86900 -125.75309 -125.75309 1.1686204 1.7745129 1.1124131 0.618935 -125.75309 0 87000 -125.75309 -125.75309 -0.57162526 -0.13398936 -0.68398373 -0.89690269 -125.75309 0 87100 -125.75309 -125.75309 0.12672654 -0.12784519 0.4056742 0.10235062 -125.75309 0 87200 -125.75309 -125.75309 0.063407916 0.090037749 0.07450467 0.025681328 -125.75309 0 87300 -125.75309 -125.75309 0.002930256 0.0035550226 0.0023071156 0.0029286297 -125.75309 0 87400 -125.75309 -125.75309 6.2199383e-06 6.0595964e-06 4.779965e-06 7.8202535e-06 -125.75309 0 87500 -125.75309 -125.75309 6.5811607e-07 6.028182e-07 8.3498122e-07 5.365488e-07 -125.75309 0 87600 -125.75309 -125.75309 7.2583259e-10 -1.4385105e-10 9.6497564e-10 1.3563732e-09 -125.75309 0 87661 -125.75309 -125.75309 4.0737325e-10 6.0799906e-10 7.8450172e-10 -1.7038103e-10 -125.75309 0 Loop time of 2.48573 on 1 procs for 788 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 = -125.753062702 -125.753092677 -125.753092677 Force two-norm initial, final = 0.0795492 2.6864e-12 Force max component initial, final = 0.067934 1.93402e-12 Final line search alpha, max atom move = 1 1.93402e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.07 | 2.07 | 2.07 | 0.0 | 83.28 Neigh | 0.038842 | 0.038842 | 0.038842 | 0.0 | 1.56 Comm | 0.080598 | 0.080598 | 0.080598 | 0.0 | 3.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.01245 | 0.01245 | 0.01245 | 0.0 | 0.50 Other | | 0.2836 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 87661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87661 -125.74808 -125.74808 10.374066 -7.7266536 11.459607 27.389245 -125.74808 0 87700 -125.74811 -125.74811 0.67793048 0.80424606 0.13952025 1.0900251 -125.74811 0 87800 -125.74811 -125.74811 0.75307966 0.10038175 0.98192274 1.1769345 -125.74811 0 87900 -125.74811 -125.74811 -0.049145962 -0.365375 0.14978267 0.068154446 -125.74811 0 88000 -125.74811 -125.74811 -0.018169098 -0.23796472 0.069498086 0.11395934 -125.74811 0 88100 -125.74811 -125.74811 -0.00041008008 -0.0002922895 -0.00089381531 -4.4135444e-05 -125.74811 0 88200 -125.74811 -125.74811 -8.8168713e-06 -1.2219833e-05 1.468634e-05 -2.8917121e-05 -125.74811 0 88273 -125.74811 -125.74811 8.9171704e-08 9.580027e-08 5.1015903e-08 1.2069894e-07 -125.74811 0 Loop time of 1.30373 on 1 procs for 612 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 = -125.748081668 -125.748109681 -125.748109681 Force two-norm initial, final = 0.0772277 4.0071e-10 Force max component initial, final = 0.0675227 2.97558e-10 Final line search alpha, max atom move = 1 2.97558e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 86.04 Neigh | 0.027482 | 0.027482 | 0.027482 | 0.0 | 2.11 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 2.40 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.1224 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 88273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88273 -125.74335 -125.74335 9.4474776 -8.2418569 10.798348 25.785942 -125.74335 0 88300 -125.74337 -125.74337 -0.39741836 0.4934352 -1.1989013 -0.48678902 -125.74337 0 88400 -125.74338 -125.74338 0.020824614 0.052678666 -0.015227628 0.025022805 -125.74338 0 88500 -125.74338 -125.74338 -0.010890343 -0.011129081 0.018646186 -0.040188134 -125.74338 0 88600 -125.74338 -125.74338 0.0026379575 0.00076461812 0.0042728842 0.0028763703 -125.74338 0 88700 -125.74338 -125.74338 -2.6335056e-06 -1.5747821e-05 -8.5363713e-06 1.6383675e-05 -125.74338 0 88800 -125.74338 -125.74338 8.9401401e-09 -4.7090129e-09 2.0600066e-08 1.0929368e-08 -125.74338 0 88857 -125.74338 -125.74338 3.6973056e-11 6.2222675e-10 -6.1924618e-10 1.0793859e-10 -125.74338 0 Loop time of 1.0286 on 1 procs for 584 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 = -125.743351825 -125.74337689 -125.74337689 Force two-norm initial, final = 0.0733615 2.37177e-12 Force max component initial, final = 0.0635718 1.53407e-12 Final line search alpha, max atom move = 1 1.53407e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85714 | 0.85714 | 0.85714 | 0.0 | 83.33 Neigh | 0.014036 | 0.014036 | 0.014036 | 0.0 | 1.36 Comm | 0.049236 | 0.049236 | 0.049236 | 0.0 | 4.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.1074 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 88857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88857 -125.73888 -125.73888 10.982721 -4.4676743 10.506765 26.909073 -125.73888 0 88900 -125.7389 -125.7389 0.45391925 -0.21989718 0.28709966 1.2945553 -125.7389 0 89000 -125.7389 -125.7389 -0.16211335 0.21599897 -0.96470801 0.26236897 -125.7389 0 89100 -125.7389 -125.7389 0.28243358 0.068310149 0.32796314 0.45102744 -125.7389 0 89200 -125.7389 -125.7389 -0.060979415 -0.2021587 0.26214649 -0.24292604 -125.7389 0 89300 -125.7389 -125.7389 0.0065722504 0.0065090946 0.0042380237 0.0089696328 -125.7389 0 89400 -125.7389 -125.7389 0.00016730387 -0.00081649096 8.9233378e-05 0.0012291692 -125.7389 0 89500 -125.7389 -125.7389 6.5797171e-06 7.2970446e-06 5.139918e-06 7.3021888e-06 -125.7389 0 89600 -125.7389 -125.7389 -1.7217521e-08 4.5197309e-09 -4.8189879e-08 -7.9824136e-09 -125.7389 0 89700 -125.7389 -125.7389 -2.9420156e-10 -1.3161783e-08 3.9225494e-09 8.3566289e-09 -125.7389 0 89724 -125.7389 -125.7389 -1.4765079e-09 -2.0423544e-09 -2.7219777e-09 3.348083e-10 -125.7389 0 Loop time of 2.24899 on 1 procs for 867 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 = -125.738879435 -125.738903549 -125.738903549 Force two-norm initial, final = 0.0734413 9.91808e-12 Force max component initial, final = 0.0663423 6.711e-12 Final line search alpha, max atom move = 1 6.711e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9526 | 1.9526 | 1.9526 | 0.0 | 86.82 Neigh | 0.011213 | 0.011213 | 0.011213 | 0.0 | 0.50 Comm | 0.073792 | 0.073792 | 0.073792 | 0.0 | 3.28 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.05 Other | | 0.2102 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48883 ave 48883 max 48883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48883 Ave neighs/atom = 421.405 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 : 89724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89724 -125.73468 -125.73468 8.7756169 -6.3321268 9.4694467 23.189531 -125.73468 0 89800 -125.7347 -125.7347 -1.0059539 0.16165468 -2.816561 -0.36295546 -125.7347 0 89900 -125.7347 -125.7347 2.5182677e-05 -0.0096192423 0.0034085592 0.0062862311 -125.7347 0 90000 -125.7347 -125.7347 -0.00013506654 0.00059667044 -0.0017020469 0.00070017679 -125.7347 0 90100 -125.7347 -125.7347 -1.1567199e-05 -1.409559e-05 -1.7381847e-05 -3.2241608e-06 -125.7347 0 90200 -125.7347 -125.7347 1.7039893e-08 2.0267404e-08 1.4361711e-08 1.6490563e-08 -125.7347 0 90300 -125.7347 -125.7347 7.5538053e-10 1.9447145e-09 -3.3758568e-09 3.697284e-09 -125.7347 0 90345 -125.7347 -125.7347 1.2125893e-09 3.1326636e-10 1.0401089e-09 2.2843926e-09 -125.7347 0 Loop time of 1.46026 on 1 procs for 621 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 = -125.734683568 -125.734703614 -125.734703614 Force two-norm initial, final = 0.0650527 6.74125e-12 Force max component initial, final = 0.0571737 5.63214e-12 Final line search alpha, max atom move = 1 5.63214e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 87.05 Neigh | 0.0087214 | 0.0087214 | 0.0087214 | 0.0 | 0.60 Comm | 0.055434 | 0.055434 | 0.055434 | 0.0 | 3.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.04 Other | | 0.1242 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48883 ave 48883 max 48883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48883 Ave neighs/atom = 421.405 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 : 90345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90345 -125.73075 -125.73075 8.2197384 -5.8714988 8.8086528 21.722061 -125.73075 0 90400 -125.73077 -125.73077 -0.15635622 1.3618328 -0.87856616 -0.95233527 -125.73077 0 90500 -125.73077 -125.73077 -0.00070650861 -0.0028278879 0.0017661231 -0.001057761 -125.73077 0 90600 -125.73077 -125.73077 5.0388841e-05 6.7235953e-05 0.00028201806 -0.00019808749 -125.73077 0 90700 -125.73077 -125.73077 -1.2452386e-05 -1.2845739e-05 -1.2151785e-05 -1.2359634e-05 -125.73077 0 90791 -125.73077 -125.73077 5.1791573e-09 9.9588867e-09 1.0366321e-08 -4.7877354e-09 -125.73077 0 Loop time of 1.47956 on 1 procs for 446 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 = -125.730753369 -125.730770945 -125.730770945 Force two-norm initial, final = 0.0608461 4.81657e-11 Force max component initial, final = 0.0535569 2.55592e-11 Final line search alpha, max atom move = 1 2.55592e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 88.90 Neigh | 0.010433 | 0.010433 | 0.010433 | 0.0 | 0.71 Comm | 0.039366 | 0.039366 | 0.039366 | 0.0 | 2.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.1137 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48883 ave 48883 max 48883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48883 Ave neighs/atom = 421.405 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90791 -125.7271 -125.7271 6.8246679 -7.7188456 8.1021905 20.090659 -125.7271 0 90800 -125.72711 -125.72711 0.32730547 7.3545658 -4.9277791 -1.4448703 -125.72711 0 90900 -125.72711 -125.72711 0.012925849 0.012203932 -0.025271423 0.051845039 -125.72711 0 91000 -125.72711 -125.72711 -0.003158729 0.0044653957 -0.0010003958 -0.012941187 -125.72711 0 91100 -125.72711 -125.72711 0.00060427408 0.00046939867 0.00072464248 0.0006187811 -125.72711 0 91200 -125.72711 -125.72711 1.8151107e-07 1.6362363e-07 1.9324126e-07 1.8766833e-07 -125.72711 0 91261 -125.72711 -125.72711 2.391853e-09 -7.0198282e-09 1.9049072e-09 1.229048e-08 -125.72711 0 Loop time of 1.19984 on 1 procs for 470 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.727097119 -125.727112192 -125.727112192 Force two-norm initial, final = 0.0578401 4.26028e-11 Force max component initial, final = 0.0495357 3.03033e-11 Final line search alpha, max atom move = 1 3.03033e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 89.91 Neigh | 0.0097136 | 0.0097136 | 0.0097136 | 0.0 | 0.81 Comm | 0.023179 | 0.023179 | 0.023179 | 0.0 | 1.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.04 Other | | 0.08755 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 91261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91261 -125.72373 -125.72373 7.0663246 -4.9831945 7.4890434 18.693125 -125.72373 0 91300 -125.72374 -125.72374 0.85938685 1.131604 1.5266847 -0.080128192 -125.72374 0 91400 -125.72374 -125.72374 0.51448948 0.79005064 0.79445737 -0.041039564 -125.72374 0 91500 -125.72374 -125.72374 0.27526646 0.49667295 0.19970946 0.12941697 -125.72374 0 91600 -125.72374 -125.72374 0.26998086 0.23437108 0.3153639 0.26020759 -125.72374 0 91700 -125.72374 -125.72374 -0.0036664774 -0.0024741446 -0.00092193297 -0.0076033547 -125.72374 0 91800 -125.72374 -125.72374 -6.7534495e-05 -5.3745747e-06 -6.7022595e-07 -0.00019655868 -125.72374 0 91900 -125.72374 -125.72374 -2.2082049e-06 7.5924324e-07 -1.2568031e-05 5.1841735e-06 -125.72374 0 92000 -125.72374 -125.72374 1.8394679e-07 -1.7384884e-05 1.7956896e-05 -2.0171466e-08 -125.72374 0 92100 -125.72374 -125.72374 -7.3920654e-09 -7.5026227e-09 -9.709968e-09 -4.9636055e-09 -125.72374 0 92185 -125.72374 -125.72374 -3.6557921e-10 2.6571555e-09 -1.8316391e-09 -1.922254e-09 -125.72374 0 Loop time of 1.63278 on 1 procs for 924 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 = -125.723725147 -125.723738409 -125.723738409 Force two-norm initial, final = 0.0522403 9.98949e-12 Force max component initial, final = 0.0460907 6.55178e-12 Final line search alpha, max atom move = 1 6.55178e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3707 | 1.3707 | 1.3707 | 0.0 | 83.95 Neigh | 0.0075552 | 0.0075552 | 0.0075552 | 0.0 | 0.46 Comm | 0.045119 | 0.045119 | 0.045119 | 0.0 | 2.76 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.2082 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 92185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92185 -125.72064 -125.72064 6.4713202 -4.5460343 6.8278498 17.132145 -125.72064 0 92200 -125.72065 -125.72065 -3.9596479 -7.2438644 0.032008265 -4.6670875 -125.72065 0 92300 -125.72065 -125.72065 -0.14579807 -0.44013644 -0.031382425 0.034124647 -125.72065 0 92400 -125.72065 -125.72065 -0.031023292 -0.018352405 -0.04804119 -0.026676281 -125.72065 0 92500 -125.72065 -125.72065 -0.0038615034 -0.0069871506 -0.0011767164 -0.0034206432 -125.72065 0 92600 -125.72065 -125.72065 2.5243181e-06 -1.8125886e-05 3.8315766e-05 -1.2616926e-05 -125.72065 0 92700 -125.72065 -125.72065 -4.1472797e-08 -1.6658463e-07 -8.4379883e-10 4.301004e-08 -125.72065 0 92775 -125.72065 -125.72065 6.0108409e-08 1.387162e-08 9.9391788e-08 6.7061818e-08 -125.72065 0 Loop time of 1.45222 on 1 procs for 590 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 = -125.720643048 -125.720653965 -125.720653965 Force two-norm initial, final = 0.0478349 2.97973e-10 Force max component initial, final = 0.0422428 2.45074e-10 Final line search alpha, max atom move = 1 2.45074e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 87.01 Neigh | 0.0067306 | 0.0067306 | 0.0067306 | 0.0 | 0.46 Comm | 0.056 | 0.056 | 0.056 | 0.0 | 3.86 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.04 Other | | 0.1251 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 92775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92775 -125.71785 -125.71785 5.8753981 -4.1003145 6.1705836 15.555925 -125.71785 0 92800 -125.71785 -125.71785 3.4746136 2.683716 7.4475209 0.29260392 -125.71785 0 92900 -125.71785 -125.71785 0.029846222 0.15868888 -0.10103053 0.031880311 -125.71785 0 93000 -125.71785 -125.71785 0.0322857 0.036900883 0.0089873634 0.050968855 -125.71785 0 93100 -125.71785 -125.71785 -0.0042052869 0.003992653 -0.011190341 -0.0054181723 -125.71785 0 93200 -125.71785 -125.71785 3.2978492e-06 -3.8458718e-05 5.1603081e-05 -3.2508155e-06 -125.71785 0 93300 -125.71785 -125.71785 9.0345603e-09 2.6412423e-08 6.6265093e-08 -6.5573835e-08 -125.71785 0 93400 -125.71785 -125.71785 1.3016192e-08 1.8736937e-08 9.4983707e-09 1.0813269e-08 -125.71785 0 93472 -125.71785 -125.71785 2.8390617e-09 6.749471e-09 -1.091569e-09 2.8592831e-09 -125.71785 0 Loop time of 1.45879 on 1 procs for 697 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 = -125.717845121 -125.717854118 -125.717854118 Force two-norm initial, final = 0.0433927 1.89563e-11 Force max component initial, final = 0.0383569 1.66428e-11 Final line search alpha, max atom move = 1 1.66428e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 83.72 Neigh | 0.00683 | 0.00683 | 0.00683 | 0.0 | 0.47 Comm | 0.058446 | 0.058446 | 0.058446 | 0.0 | 4.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.1713 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 93472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93472 -125.71533 -125.71533 5.2722965 -3.6575928 5.5144181 13.960064 -125.71533 0 93500 -125.71534 -125.71534 0.70353926 0.74123694 1.0196215 0.34975931 -125.71534 0 93600 -125.71534 -125.71534 0.011168399 -0.08352781 0.052769291 0.064263716 -125.71534 0 93700 -125.71534 -125.71534 -5.7524406e-05 0.0014406614 -0.00085038878 -0.00076284589 -125.71534 0 93800 -125.71534 -125.71534 0.00052799107 0.0004875886 0.00087929564 0.00021708896 -125.71534 0 93861 -125.71534 -125.71534 -1.5962201e-07 2.5858153e-07 -5.6598818e-07 -1.7145936e-07 -125.71534 0 Loop time of 0.648485 on 1 procs for 389 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.715334715 -125.715341958 -125.715341958 Force two-norm initial, final = 0.0389083 1.68973e-08 Force max component initial, final = 0.0344225 4.18753e-09 Final line search alpha, max atom move = 0.5 2.09377e-09 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 85.92 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.68 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 2.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.07 Other | | 0.05436 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 93861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93861 -125.71311 -125.71311 4.6629988 -3.2175863 4.8593728 12.34721 -125.71311 0 93900 -125.71312 -125.71312 -0.49742662 -0.021162787 -0.65891949 -0.81219758 -125.71312 0 94000 -125.71312 -125.71312 -0.11238167 -0.11429517 -0.31821527 0.095365439 -125.71312 0 94100 -125.71312 -125.71312 0.066421086 -0.11076305 0.16156817 0.14845815 -125.71312 0 94200 -125.71312 -125.71312 0.060427809 0.087364696 0.062900842 0.03101789 -125.71312 0 94300 -125.71312 -125.71312 0.011992144 0.045407966 -0.01866087 0.0092293348 -125.71312 0 94400 -125.71312 -125.71312 -0.0068532667 -0.018402806 0.0031144597 -0.0052714536 -125.71312 0 94500 -125.71312 -125.71312 0.01091345 -0.036321668 0.021992749 0.04706927 -125.71312 0 94541 -125.71312 -125.71312 -0.0018025026 -0.0050725373 0.0032505637 -0.0035855341 -125.71312 0 Loop time of 1.64391 on 1 procs for 680 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 = -125.713114494 -125.713120158 -125.713120158 Force two-norm initial, final = 0.0343876 2.61817e-05 Force max component initial, final = 0.030446 1.25081e-05 Final line search alpha, max atom move = 1 1.25081e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 83.34 Neigh | 0.0076182 | 0.0076182 | 0.0076182 | 0.0 | 0.46 Comm | 0.064223 | 0.064223 | 0.064223 | 0.0 | 3.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.2011 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 94541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94541 -125.71119 -125.71119 4.0465591 -2.7850322 4.2086105 10.716099 -125.71119 0 94600 -125.71119 -125.71119 -0.083243088 -0.38591746 0.051939039 0.084249159 -125.71119 0 94700 -125.71119 -125.71119 0.039574076 0.057280033 -0.078405756 0.13984795 -125.71119 0 94800 -125.71119 -125.71119 0.044922 0.029548587 0.28011015 -0.17489274 -125.71119 0 94900 -125.71119 -125.71119 0.0073356164 0.012527263 0.0066187361 0.0028608505 -125.71119 0 95000 -125.71119 -125.71119 -2.7127675e-05 -0.00023825382 -4.5806265e-05 0.00020267706 -125.71119 0 95100 -125.71119 -125.71119 1.0716137e-07 -6.8585595e-07 -2.610132e-07 1.2683533e-06 -125.71119 0 95200 -125.71119 -125.71119 6.2148793e-08 -1.4368398e-08 -9.865161e-08 2.9946639e-07 -125.71119 0 95258 -125.71119 -125.71119 -4.7060389e-08 3.45796e-08 -1.4573054e-08 -1.6118771e-07 -125.71119 0 Loop time of 1.52875 on 1 procs for 717 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 = -125.711186769 -125.711191004 -125.711191004 Force two-norm initial, final = 0.0298317 4.08659e-10 Force max component initial, final = 0.0264243 3.97464e-10 Final line search alpha, max atom move = 1 3.97464e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2875 | 1.2875 | 1.2875 | 0.0 | 84.22 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 1.31 Comm | 0.062765 | 0.062765 | 0.062765 | 0.0 | 4.11 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.05 Other | | 0.1575 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 95258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95258 -125.70955 -125.70955 5.0802632 -2.2336454 4.3835503 13.090885 -125.70955 0 95300 -125.70956 -125.70956 0.12735547 0.096770277 0.12379788 0.16149826 -125.70956 0 95400 -125.70956 -125.70956 -0.012485907 0.018059853 -0.020116846 -0.035400728 -125.70956 0 95500 -125.70956 -125.70956 0.031833641 0.012651823 0.028336655 0.054512446 -125.70956 0 95600 -125.70956 -125.70956 -0.0051501054 0.0014824088 -0.0018658842 -0.015066841 -125.70956 0 95700 -125.70956 -125.70956 -2.3141316e-08 -4.4515602e-08 -1.0104123e-07 7.6132882e-08 -125.70956 0 95797 -125.70956 -125.70956 3.2363599e-10 1.0356914e-09 6.6326991e-10 -7.2805333e-10 -125.70956 0 Loop time of 1.01356 on 1 procs for 539 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 = -125.709554534 -125.709558467 -125.709558467 Force two-norm initial, final = 0.0348691 5.11935e-12 Force max component initial, final = 0.0322805 2.55393e-12 Final line search alpha, max atom move = 1 2.55393e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88922 | 0.88922 | 0.88922 | 0.0 | 87.73 Neigh | 0.005059 | 0.005059 | 0.005059 | 0.0 | 0.50 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.09253 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 95797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95797 -125.70822 -125.70822 3.6281362 -1.8514172 3.3128417 9.4229841 -125.70822 0 95800 -125.70822 -125.70822 1.6085411 1.091852 0.91295596 2.8208153 -125.70822 0 95900 -125.70823 -125.70823 0.006749343 0.0030085777 0.0046953149 0.012544136 -125.70823 0 96000 -125.70823 -125.70823 0.011323926 0.026356869 0.0061769169 0.0014379928 -125.70823 0 96100 -125.70823 -125.70823 0.00058472928 -0.00023859876 0.0010980377 0.00089474891 -125.70823 0 96200 -125.70823 -125.70823 1.3310769e-06 5.2734332e-05 -4.8185524e-05 -5.5557762e-07 -125.70823 0 96300 -125.70823 -125.70823 -1.930361e-09 9.0353642e-09 -2.4600167e-08 9.7737199e-09 -125.70823 0 96333 -125.70823 -125.70823 4.0745837e-09 4.5934964e-10 4.958589e-09 6.8058125e-09 -125.70823 0 Loop time of 1.4403 on 1 procs for 536 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 = -125.708222871 -125.708225252 -125.708225252 Force two-norm initial, final = 0.0254267 3.83771e-11 Force max component initial, final = 0.0232362 1.67825e-11 Final line search alpha, max atom move = 1 1.67825e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 84.06 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 0.27 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 1.79 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.04 Other | | 0.1993 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 96333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96333 -125.70719 -125.70719 2.1766484 -1.4747919 2.2458878 5.7588493 -125.70719 0 96400 -125.70719 -125.70719 0.036143 -0.06560412 0.29061166 -0.11657855 -125.70719 0 96500 -125.70719 -125.70719 0.015463769 -0.0017944155 0.096683146 -0.048497424 -125.70719 0 96600 -125.70719 -125.70719 0.0097926229 0.0075096876 0.017957975 0.003910206 -125.70719 0 96700 -125.70719 -125.70719 -6.2390185e-06 -0.00036629274 0.00032816693 1.940875e-05 -125.70719 0 96800 -125.70719 -125.70719 -4.4778955e-09 1.3656181e-09 -9.4945279e-09 -5.3047768e-09 -125.70719 0 96867 -125.70719 -125.70719 9.8353248e-10 8.2022341e-10 8.5427656e-10 1.2760975e-09 -125.70719 0 Loop time of 1.45096 on 1 procs for 534 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 = -125.707188077 -125.707189313 -125.707189313 Force two-norm initial, final = 0.0160075 7.76538e-12 Force max component initial, final = 0.0142009 3.14676e-12 Final line search alpha, max atom move = 1 3.14676e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 80.65 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.27 Comm | 0.057834 | 0.057834 | 0.057834 | 0.0 | 3.99 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.2183 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 96867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96867 -125.70646 -125.70646 0.71957738 -2.6011146 1.1776993 3.5821474 -125.70646 0 96900 -125.70646 -125.70646 -0.22945181 -0.053093232 -0.49900561 -0.13625658 -125.70646 0 97000 -125.70646 -125.70646 -0.020875623 -0.063120421 0.00889274 -0.0083991879 -125.70646 0 97040 -125.70646 -125.70646 -0.0080124872 -0.013618293 0.0041690024 -0.014588171 -125.70646 0 Loop time of 0.251965 on 1 procs for 173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.706456101 -125.706456659 -125.706456659 Force two-norm initial, final = 0.0115193 6.4317e-05 Force max component initial, final = 0.00883337 3.59735e-05 Final line search alpha, max atom move = 1 3.59735e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21347 | 0.21347 | 0.21347 | 0.0 | 84.72 Neigh | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.66 Comm | 0.0092323 | 0.0092323 | 0.0092323 | 0.0 | 3.66 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.08 Other | | 0.02737 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 97040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97040 -125.70603 -125.70603 0.90704092 -0.6380158 0.94751281 2.4116258 -125.70603 0 97100 -125.70603 -125.70603 -0.013671977 -0.030597253 -0.033916767 0.023498088 -125.70603 0 97200 -125.70603 -125.70603 -0.00017068916 -8.8662261e-05 -0.0003673608 -5.6044429e-05 -125.70603 0 97252 -125.70603 -125.70603 -0.00039990503 0.00090759001 -0.0006806398 -0.0014266653 -125.70603 0 Loop time of 0.282818 on 1 procs for 212 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 = -125.706025294 -125.706025516 -125.706025516 Force two-norm initial, final = 0.00672417 4.51147e-06 Force max component initial, final = 0.00594695 3.51808e-06 Final line search alpha, max atom move = 1 3.51808e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24116 | 0.24116 | 0.24116 | 0.0 | 85.27 Neigh | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.59 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 3.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.08 Other | | 0.02959 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97252 -125.70589 -125.70589 0.28552835 -0.19480552 0.2943207 0.75706988 -125.70589 0 97300 -125.70589 -125.70589 -0.0005514399 0.00044810768 0.004721042 -0.0068234694 -125.70589 0 97400 -125.70589 -125.70589 2.0559234e-05 -4.2407491e-06 1.445155e-05 5.1466901e-05 -125.70589 0 97500 -125.70589 -125.70589 -1.1779348e-06 -5.9861109e-06 -6.4341569e-07 3.0957222e-06 -125.70589 0 97600 -125.70589 -125.70589 1.4893131e-09 1.1616403e-08 2.6059224e-08 -3.3207688e-08 -125.70589 0 97632 -125.70589 -125.70589 2.8911423e-09 -7.9584866e-09 4.737968e-09 1.1893945e-08 -125.70589 0 Loop time of 0.656105 on 1 procs for 380 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 = -125.705893766 -125.705893788 -125.705893788 Force two-norm initial, final = 0.00210573 4.27253e-11 Force max component initial, final = 0.0018669 2.93299e-11 Final line search alpha, max atom move = 1 2.93299e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57309 | 0.57309 | 0.57309 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 2.70 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.06 Other | | 0.06484 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 97632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97632 -125.70606 -125.70606 -0.34312185 0.23253148 -0.35281676 -0.90908028 -125.70606 0 97700 -125.70606 -125.70606 0.00010937598 -1.6187001e-06 6.919619e-05 0.00026055044 -125.70606 0 97800 -125.70606 -125.70606 6.0941317e-07 -1.0463115e-06 1.9281799e-06 9.4637109e-07 -125.70606 0 97900 -125.70606 -125.70606 -1.4423444e-08 -2.4608054e-08 -8.3380655e-09 -1.0324211e-08 -125.70606 0 97960 -125.70606 -125.70606 -2.8839487e-10 2.9270116e-09 -1.2119142e-09 -2.580282e-09 -125.70606 0 Loop time of 0.447027 on 1 procs for 328 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 = -125.706061574 -125.706061604 -125.706061604 Force two-norm initial, final = 0.0025236 2.04382e-11 Force max component initial, final = 0.00224175 7.21787e-12 Final line search alpha, max atom move = 1 7.21787e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38302 | 0.38302 | 0.38302 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.07 Other | | 0.04784 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 97960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97960 -125.70653 -125.70653 -0.97140813 0.66062335 -1.0002303 -2.5746175 -125.70653 0 98000 -125.70653 -125.70653 0.10373339 0.11278854 0.083596399 0.11481522 -125.70653 0 98100 -125.70653 -125.70653 -0.10952121 -0.077222896 -0.13953854 -0.1118022 -125.70653 0 98200 -125.70653 -125.70653 0.018084353 0.014828413 0.005741192 0.033683454 -125.70653 0 98300 -125.70653 -125.70653 -0.00067007244 0.00069125601 -0.00065479432 -0.002046679 -125.70653 0 98400 -125.70653 -125.70653 3.9617923e-07 -1.2010811e-05 -2.6775337e-07 1.3467102e-05 -125.70653 0 98500 -125.70653 -125.70653 1.9742467e-09 -4.4630459e-09 -1.2972274e-11 1.0398758e-08 -125.70653 0 98514 -125.70653 -125.70653 -1.0415955e-08 1.813366e-08 -7.1388839e-08 2.2007313e-08 -125.70653 0 Loop time of 1.17191 on 1 procs for 554 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 = -125.706528574 -125.706528818 -125.706528818 Force two-norm initial, final = 0.00715187 1.9405e-10 Force max component initial, final = 0.00634889 1.76041e-10 Final line search alpha, max atom move = 1 1.76041e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97829 | 0.97829 | 0.97829 | 0.0 | 83.48 Neigh | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.15 Comm | 0.082384 | 0.082384 | 0.082384 | 0.0 | 7.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.1088 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 98514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98514 -125.7073 -125.7073 -0.77536321 2.6348059 -1.2335628 -3.7273328 -125.7073 0 98600 -125.7073 -125.7073 0.0075242145 0.070353149 0.013573241 -0.061353746 -125.7073 0 98700 -125.7073 -125.7073 1.9081211e-05 -0.00027157062 -2.8829204e-05 0.00035764346 -125.7073 0 98800 -125.7073 -125.7073 3.1339043e-06 2.8622123e-06 3.948972e-06 2.5905285e-06 -125.7073 0 98865 -125.7073 -125.7073 -6.4932057e-09 -3.3177319e-09 -4.1864077e-09 -1.1975478e-08 -125.7073 0 Loop time of 0.723029 on 1 procs for 351 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 = -125.707298028 -125.707298623 -125.707298623 Force two-norm initial, final = 0.0118887 5.09124e-11 Force max component initial, final = 0.00919141 2.9531e-11 Final line search alpha, max atom move = 1 2.9531e-11 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63652 | 0.63652 | 0.63652 | 0.0 | 88.03 Neigh | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.24 Comm | 0.017563 | 0.017563 | 0.017563 | 0.0 | 2.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.05 Other | | 0.06679 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 98865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98865 -125.70837 -125.70837 -2.2288228 1.5080743 -2.2981392 -5.8964035 -125.70837 0 98900 -125.70837 -125.70837 -0.39556861 -0.17878845 -0.47802259 -0.5298948 -125.70837 0 99000 -125.70837 -125.70837 -0.13054001 -0.20331561 -0.18438423 -0.003920187 -125.70837 0 99100 -125.70837 -125.70837 -0.03478802 -0.04860271 -0.016004159 -0.039757191 -125.70837 0 99200 -125.70837 -125.70837 0.025706702 0.011686643 0.0025974759 0.062835986 -125.70837 0 99300 -125.70837 -125.70837 -9.1322624e-07 0.00015880568 -0.00018278469 2.1239331e-05 -125.70837 0 99400 -125.70837 -125.70837 -1.0658091e-08 -4.0335168e-09 -5.35176e-10 -2.740558e-08 -125.70837 0 99418 -125.70837 -125.70837 -6.3870835e-08 -6.6974859e-08 -5.1202382e-08 -7.3435262e-08 -125.70837 0 Loop time of 1.35946 on 1 procs for 553 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 = -125.708369248 -125.708370539 -125.708370539 Force two-norm initial, final = 0.0163844 2.7747e-10 Force max component initial, final = 0.0145402 1.81087e-10 Final line search alpha, max atom move = 1 1.81087e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 86.59 Neigh | 0.0038817 | 0.0038817 | 0.0038817 | 0.0 | 0.29 Comm | 0.053545 | 0.053545 | 0.053545 | 0.0 | 3.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.05 Other | | 0.1241 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 99418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99418 -125.70974 -125.70974 -2.8505154 1.9374241 -2.9449071 -7.5440634 -125.70974 0 99500 -125.70974 -125.70974 0.019071051 0.035749683 0.00049105881 0.02097241 -125.70974 0 99600 -125.70974 -125.70974 0.00021240812 0.00022046975 0.00026535541 0.0001513992 -125.70974 0 99700 -125.70974 -125.70974 5.8857757e-07 1.7212239e-06 4.1784076e-07 -3.7333198e-07 -125.70974 0 99800 -125.70974 -125.70974 -3.3910687e-09 6.7893065e-09 -5.6203857e-09 -1.1342127e-08 -125.70974 0 99802 -125.70974 -125.70974 -3.0151265e-08 -5.2871263e-08 -1.0080048e-08 -2.7502485e-08 -125.70974 0 Loop time of 0.740572 on 1 procs for 384 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 = -125.709737536 -125.709739652 -125.709739652 Force two-norm initial, final = 0.0209717 1.51788e-10 Force max component initial, final = 0.0186031 1.30375e-10 Final line search alpha, max atom move = 1 1.30375e-10 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58861 | 0.58861 | 0.58861 | 0.0 | 79.48 Neigh | 0.0086632 | 0.0086632 | 0.0086632 | 0.0 | 1.17 Comm | 0.051373 | 0.051373 | 0.051373 | 0.0 | 6.94 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.06 Other | | 0.09142 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 99802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99802 -125.7114 -125.7114 -3.4685984 2.3677715 -3.5917072 -9.1818595 -125.7114 0 99900 -125.7114 -125.7114 0.054015215 0.018149634 0.10856355 0.035332459 -125.7114 0 100000 -125.7114 -125.7114 8.5591542e-06 -7.4195856e-06 2.3333288e-05 9.7637607e-06 -125.7114 0 100100 -125.7114 -125.7114 1.1534373e-06 7.7171499e-06 -6.1375186e-08 -4.1954629e-06 -125.7114 0 100200 -125.7114 -125.7114 1.1346097e-08 1.2057035e-08 2.399995e-08 -2.0186955e-09 -125.7114 0 100235 -125.7114 -125.7114 -1.0851418e-09 7.960918e-09 -4.6864727e-09 -6.5298707e-09 -125.7114 0 Loop time of 0.679135 on 1 procs for 433 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 = -125.711401534 -125.711404672 -125.711404672 Force two-norm initial, final = 0.025537 2.81392e-11 Force max component initial, final = 0.0226416 1.96307e-11 Final line search alpha, max atom move = 1 1.96307e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55618 | 0.55618 | 0.55618 | 0.0 | 81.90 Neigh | 0.0078232 | 0.0078232 | 0.0078232 | 0.0 | 1.15 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 6.45 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.07 Other | | 0.07075 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 Neighbor list builds = 8 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 : 100235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100235 -125.71336 -125.71336 -4.0823052 2.7994066 -4.2386247 -10.807697 -125.71336 0 100300 -125.71336 -125.71336 -0.037742295 -0.12545898 -0.037857431 0.050089525 -125.71336 0 100400 -125.71336 -125.71336 -0.0089078076 0.0027747485 0.014660258 -0.04415843 -125.71336 0 100500 -125.71336 -125.71336 0.033342781 0.031201226 0.027999891 0.040827226 -125.71336 0 100600 -125.71336 -125.71336 -0.058872274 -0.087053235 -0.092830796 0.003267211 -125.71336 0 100633 -125.71336 -125.71336 0.0019018245 0.0016042039 0.0022303039 0.0018709658 -125.71336 0 Loop time of 1.02988 on 1 procs for 398 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 = -125.713359638 -125.713363992 -125.713363992 Force two-norm initial, final = 0.0300756 8.22847e-06 Force max component initial, final = 0.0266506 5.49962e-06 Final line search alpha, max atom move = 1 5.49962e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85112 | 0.85112 | 0.85112 | 0.0 | 82.64 Neigh | 0.031428 | 0.031428 | 0.031428 | 0.0 | 3.05 Comm | 0.037171 | 0.037171 | 0.037171 | 0.0 | 3.61 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.04 Other | | 0.1096 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 100633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100633 -125.71561 -125.71561 -4.6889311 3.2342239 -4.8834975 -12.41752 -125.71561 0 100700 -125.71562 -125.71562 -0.029475804 0.045052511 -0.10562641 -0.027853516 -125.71562 0 100800 -125.71562 -125.71562 -0.0036372009 -0.01372364 0.017444012 -0.014631975 -125.71562 0 100900 -125.71562 -125.71562 -0.00043330491 -0.0012300456 0.0017701137 -0.0018399828 -125.71562 0 101000 -125.71562 -125.71562 -0.00017118391 -0.00034168652 4.2008851e-05 -0.00021387406 -125.71562 0 101100 -125.71562 -125.71562 3.3257263e-06 2.9452259e-06 4.1139634e-06 2.9179896e-06 -125.71562 0 101200 -125.71562 -125.71562 8.5954356e-09 2.831436e-08 -8.0711933e-09 5.5431396e-09 -125.71562 0 101222 -125.71562 -125.71562 -1.2732093e-07 1.3607818e-08 -2.9179e-07 -1.037806e-07 -125.71562 0 Loop time of 0.842396 on 1 procs for 589 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 = -125.715609906 -125.715615663 -125.715615663 Force two-norm initial, final = 0.0345777 8.66264e-10 Force max component initial, final = 0.0306199 7.19505e-10 Final line search alpha, max atom move = 1 7.19505e-10 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71006 | 0.71006 | 0.71006 | 0.0 | 84.29 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 1.29 Comm | 0.03051 | 0.03051 | 0.03051 | 0.0 | 3.62 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.07 Other | | 0.09018 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 101222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101222 -125.71815 -125.71815 -5.2933397 3.6677056 -5.5330705 -14.014654 -125.71815 0 101300 -125.71816 -125.71816 0.21332007 -0.2847089 0.12859076 0.79607836 -125.71816 0 101400 -125.71816 -125.71816 0.25046872 0.83613655 0.18006558 -0.26479595 -125.71816 0 101500 -125.71816 -125.71816 0.10896646 0.11274234 0.26671635 -0.052559319 -125.71816 0 101600 -125.71816 -125.71816 -0.002330494 -0.0048304987 0.0011824676 -0.0033434507 -125.71816 0 101700 -125.71816 -125.71816 1.9795045e-05 3.6402341e-05 2.361451e-05 -6.3171541e-07 -125.71816 0 101800 -125.71816 -125.71816 -2.5887096e-07 -6.3886269e-06 -3.9891377e-07 6.0109278e-06 -125.71816 0 101900 -125.71816 -125.71816 -6.0294589e-09 -2.9922375e-08 5.7219286e-08 -4.5385287e-08 -125.71816 0 102000 -125.71816 -125.71816 -4.9815225e-10 1.0904622e-10 -5.8869309e-10 -1.0148099e-09 -125.71816 0 102017 -125.71816 -125.71816 2.8244459e-09 3.5740641e-09 2.6241963e-09 2.2750771e-09 -125.71816 0 Loop time of 1.46131 on 1 procs for 795 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 = -125.718150038 -125.718157378 -125.718157378 Force two-norm initial, final = 0.0390537 1.2522e-11 Force max component initial, final = 0.0345577 8.81287e-12 Final line search alpha, max atom move = 1 8.81287e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 82.15 Neigh | 0.011074 | 0.011074 | 0.011074 | 0.0 | 0.76 Comm | 0.059968 | 0.059968 | 0.059968 | 0.0 | 4.10 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1886 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 102017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102017 -125.72098 -125.72098 -5.8889276 4.1049555 -6.1806763 -15.591062 -125.72098 0 102100 -125.72099 -125.72099 0.65084162 0.99466133 0.61161181 0.34625172 -125.72099 0 102200 -125.72099 -125.72099 -3.1783568e-05 -3.3769477e-05 -1.2430781e-05 -4.9150445e-05 -125.72099 0 102300 -125.72099 -125.72099 -2.1211801e-07 -2.9147446e-07 -3.6384477e-08 -3.0849509e-07 -125.72099 0 102400 -125.72099 -125.72099 3.6077965e-09 7.6969954e-09 9.4273016e-11 3.0321209e-09 -125.72099 0 102430 -125.72099 -125.72099 -1.0616122e-09 -8.5815606e-10 3.7155107e-09 -6.0421913e-09 -125.72099 0 Loop time of 0.738046 on 1 procs for 413 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 = -125.720977344 -125.720986439 -125.720986439 Force two-norm initial, final = 0.0434829 2.11891e-11 Force max component initial, final = 0.0384443 1.48988e-11 Final line search alpha, max atom move = 1 1.48988e-11 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61423 | 0.61423 | 0.61423 | 0.0 | 83.22 Neigh | 0.0077922 | 0.0077922 | 0.0077922 | 0.0 | 1.06 Comm | 0.033951 | 0.033951 | 0.033951 | 0.0 | 4.60 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.08151 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 Neighbor list builds = 8 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 : 102430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102430 -125.72409 -125.72409 -7.3030443 2.760921 -7.013498 -17.656556 -125.72409 0 102500 -125.7241 -125.7241 0.50648524 0.86591377 0.75635128 -0.10280934 -125.7241 0 102600 -125.7241 -125.7241 0.067684187 -0.028819115 0.55741948 -0.3255478 -125.7241 0 102700 -125.7241 -125.7241 0.14632693 0.089027924 0.23452854 0.11542431 -125.7241 0 102800 -125.7241 -125.7241 0.0026188351 -0.065687466 0.093903665 -0.020359694 -125.7241 0 102900 -125.7241 -125.7241 -0.0055693319 -0.0075547923 -0.00075544036 -0.008397763 -125.7241 0 103000 -125.7241 -125.7241 -0.00045110317 -0.0034968008 0.00067157464 0.0014719167 -125.7241 0 103093 -125.7241 -125.7241 -9.3597873e-05 0.00023180167 -0.00010911844 -0.00040347685 -125.7241 0 Loop time of 1.1725 on 1 procs for 663 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 = -125.724089299 -125.724100639 -125.724100639 Force two-norm initial, final = 0.0483408 1.61376e-06 Force max component initial, final = 0.0435367 9.94876e-07 Final line search alpha, max atom move = 1 9.94876e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99644 | 0.99644 | 0.99644 | 0.0 | 84.98 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 1.25 Comm | 0.036045 | 0.036045 | 0.036045 | 0.0 | 3.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.07 Other | | 0.1244 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 103093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103093 -125.7275 -125.7275 -7.8931537 4.0452364 -7.8983747 -19.826323 -125.7275 0 103100 -125.7275 -125.7275 -1.1954323 -2.768125 -3.6486998 2.830528 -125.7275 0 103200 -125.72751 -125.72751 0.31533637 0.9990085 1.0494231 -1.1024224 -125.72751 0 103300 -125.72751 -125.72751 0.012236146 -0.045154865 0.10107259 -0.01920929 -125.72751 0 103400 -125.72751 -125.72751 -0.004575332 -0.037324116 -0.011215007 0.034813127 -125.72751 0 103500 -125.72751 -125.72751 -0.0006985028 0.0011298131 0.00080690931 -0.0040322308 -125.72751 0 103600 -125.72751 -125.72751 3.6859218e-06 -3.8130764e-05 6.8146543e-05 -1.8958013e-05 -125.72751 0 103700 -125.72751 -125.72751 5.0795562e-07 -4.8621616e-06 4.6184772e-06 1.7675513e-06 -125.72751 0 103800 -125.72751 -125.72751 -1.4152812e-08 1.7863581e-07 2.4828243e-07 -4.6937668e-07 -125.72751 0 103891 -125.72751 -125.72751 -3.5431921e-09 -6.1346097e-09 -2.5755891e-09 -1.9193774e-09 -125.72751 0 Loop time of 1.90058 on 1 procs for 798 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 = -125.727495393 -125.727509047 -125.727509047 Force two-norm initial, final = 0.0546199 2.4191e-11 Force max component initial, final = 0.0488859 1.51258e-11 Final line search alpha, max atom move = 1 1.51258e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 90.29 Neigh | 0.014154 | 0.014154 | 0.014154 | 0.0 | 0.74 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 2.10 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.04 Other | | 0.1293 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 103891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103891 -125.73119 -125.73119 -6.8185652 7.7009448 -8.0868897 -20.069751 -125.73119 0 103900 -125.7312 -125.7312 -2.8906821 7.8222382 -12.571326 -3.9229582 -125.7312 0 104000 -125.7312 -125.7312 0.029857921 -0.039188815 0.043714923 0.085047656 -125.7312 0 104100 -125.7312 -125.7312 0.0062312095 0.032005944 0.011348973 -0.024661289 -125.7312 0 104200 -125.7312 -125.7312 0.0063808381 0.00060319311 -0.0033699804 0.021909301 -125.7312 0 104300 -125.7312 -125.7312 0.00011448816 5.0035729e-05 0.00016923726 0.00012419149 -125.7312 0 104400 -125.7312 -125.7312 1.2704232e-07 -1.3577612e-07 3.3048088e-07 1.8642221e-07 -125.7312 0 104500 -125.7312 -125.7312 -1.0292575e-08 -1.0835565e-08 -8.7621241e-09 -1.1280037e-08 -125.7312 0 104506 -125.7312 -125.7312 -1.28199e-09 3.3331081e-09 1.9447118e-09 -9.1237898e-09 -125.7312 0 Loop time of 1.30179 on 1 procs for 615 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 = -125.731187867 -125.731203031 -125.731203031 Force two-norm initial, final = 0.0577632 2.55025e-11 Force max component initial, final = 0.0494851 2.24963e-11 Final line search alpha, max atom move = 1 2.24963e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 78.21 Neigh | 0.014146 | 0.014146 | 0.014146 | 0.0 | 1.09 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 4.62 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.2085 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 104506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104506 -125.73515 -125.73515 -8.2027403 5.8477096 -8.781223 -21.674708 -125.73515 0 104600 -125.73517 -125.73517 0.11233056 0.43036457 0.26932576 -0.36269866 -125.73517 0 104700 -125.73517 -125.73517 0.0012899965 0.098708418 -0.103416 0.00857757 -125.73517 0 104800 -125.73517 -125.73517 -0.013331436 -0.019376518 -0.1462598 0.12564201 -125.73517 0 104900 -125.73517 -125.73517 0.010924574 0.0032703562 0.02592809 0.003575275 -125.73517 0 105000 -125.73517 -125.73517 0.00029127215 0.00079004601 -0.0020461834 0.0021299538 -125.73517 0 105011 -125.73517 -125.73517 -0.00014280813 -8.522896e-05 -0.00026245063 -8.074479e-05 -125.73517 0 Loop time of 1.36284 on 1 procs for 505 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 = -125.735152216 -125.735169874 -125.735169874 Force two-norm initial, final = 0.0606968 1.60745e-06 Force max component initial, final = 0.0534414 6.4709e-07 Final line search alpha, max atom move = 1 6.4709e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 87.77 Neigh | 0.009959 | 0.009959 | 0.009959 | 0.0 | 0.73 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 2.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.04 Other | | 0.1156 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 105011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105011 -125.73938 -125.73938 -8.7483131 6.3003307 -9.4299744 -23.115296 -125.73938 0 105100 -125.7394 -125.7394 0.087367442 -0.42699287 0.85485208 -0.16575688 -125.7394 0 105200 -125.7394 -125.7394 0.13854098 0.25125143 -0.17738383 0.34175533 -125.7394 0 105300 -125.7394 -125.7394 0.19484603 0.45107027 0.032707204 0.10076061 -125.7394 0 105400 -125.7394 -125.7394 -0.011549488 -0.19440497 0.12272742 0.037029084 -125.7394 0 105500 -125.7394 -125.7394 0.0031956376 0.0066217351 0.001307811 0.0016573667 -125.7394 0 105600 -125.7394 -125.7394 1.159335e-05 1.2286927e-06 1.739575e-05 1.6155608e-05 -125.7394 0 105700 -125.7394 -125.7394 1.4271963e-06 -9.0402106e-08 2.0495414e-06 2.3224495e-06 -125.7394 0 105800 -125.7394 -125.7394 2.1894023e-09 1.0420513e-08 -4.412448e-09 5.6014174e-10 -125.7394 0 105900 -125.7394 -125.7394 -7.8342493e-10 -9.5180177e-10 -1.1244515e-09 -2.7402149e-10 -125.7394 0 105932 -125.7394 -125.7394 2.7567641e-09 5.208568e-09 1.8713617e-09 1.1903625e-09 -125.7394 0 Loop time of 1.89053 on 1 procs for 921 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 = -125.73938344 -125.739403912 -125.739403912 Force two-norm initial, final = 0.0648267 1.41236e-11 Force max component initial, final = 0.0569921 1.28416e-11 Final line search alpha, max atom move = 1 1.28416e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 83.24 Neigh | 0.055237 | 0.055237 | 0.055237 | 0.0 | 2.92 Comm | 0.063146 | 0.063146 | 0.063146 | 0.0 | 3.34 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.06 Other | | 0.1971 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 105932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105932 -125.74389 -125.74389 -10.117707 5.5883354 -10.267659 -25.673796 -125.74389 0 106000 -125.74391 -125.74391 0.084629861 -0.21650975 0.10389054 0.36650879 -125.74391 0 106100 -125.74391 -125.74391 0.26464331 0.3119049 0.19489593 0.28712911 -125.74391 0 106200 -125.74391 -125.74391 -0.38419087 -0.26246598 -0.4357155 -0.45439113 -125.74391 0 106300 -125.74391 -125.74391 0.029776109 0.081322445 -0.163717 0.17172288 -125.74391 0 106400 -125.74391 -125.74391 -4.3320895e-05 -4.821342e-05 7.846377e-05 -0.00016021303 -125.74391 0 106500 -125.74391 -125.74391 -1.7106788e-07 -3.0731553e-06 1.7645786e-06 7.9537301e-07 -125.74391 0 106513 -125.74391 -125.74391 5.7714083e-06 -1.252634e-05 2.0507372e-05 9.3331932e-06 -125.74391 0 Loop time of 1.17083 on 1 procs for 581 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 = -125.743889592 -125.743913011 -125.743913011 Force two-norm initial, final = 0.070936 6.47912e-08 Force max component initial, final = 0.0632987 5.05597e-08 Final line search alpha, max atom move = 1 5.05597e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97976 | 0.97976 | 0.97976 | 0.0 | 83.68 Neigh | 0.034537 | 0.034537 | 0.034537 | 0.0 | 2.95 Comm | 0.04163 | 0.04163 | 0.04163 | 0.0 | 3.56 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.1141 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48931 ave 48931 max 48931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48931 Ave neighs/atom = 421.819 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 : 106513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106513 -125.74865 -125.74865 -9.3989383 8.191698 -10.732645 -25.655868 -125.74865 0 106600 -125.74868 -125.74868 0.14786741 0.43561586 -0.051902706 0.059889064 -125.74868 0 106700 -125.74868 -125.74868 0.10087668 0.23916651 0.22088365 -0.15742012 -125.74868 0 106800 -125.74868 -125.74868 0.15509011 0.22807686 0.18341791 0.05377557 -125.74868 0 106900 -125.74868 -125.74868 -0.0055576572 -0.0037125472 -0.011137064 -0.0018233602 -125.74868 0 107000 -125.74868 -125.74868 -0.003530049 -0.0053724884 -0.0010959012 -0.0041217573 -125.74868 0 107100 -125.74868 -125.74868 -0.0095157727 -0.0095303002 -0.0019785537 -0.017038464 -125.74868 0 107200 -125.74868 -125.74868 -0.019973374 -0.008089352 -0.018585677 -0.033245092 -125.74868 0 107300 -125.74868 -125.74868 5.3972757e-07 -1.4518481e-06 2.4970085e-06 5.7402228e-07 -125.74868 0 107400 -125.74868 -125.74868 -3.4153795e-09 4.5343286e-08 -5.6250351e-08 6.6092701e-10 -125.74868 0 107459 -125.74868 -125.74868 -1.3643237e-09 -1.3817643e-09 -1.2103271e-09 -1.5008798e-09 -125.74868 0 Loop time of 2.40519 on 1 procs for 946 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 = -125.748654142 -125.748679236 -125.748679236 Force two-norm initial, final = 0.0729725 8.16658e-12 Force max component initial, final = 0.0632528 3.70034e-12 Final line search alpha, max atom move = 1 3.70034e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 83.95 Neigh | 0.057526 | 0.057526 | 0.057526 | 0.0 | 2.39 Comm | 0.089963 | 0.089963 | 0.089963 | 0.0 | 3.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.04 Other | | 0.2372 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48931 ave 48931 max 48931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48931 Ave neighs/atom = 421.819 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 : 107459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107459 -125.75367 -125.75367 -10.312744 7.6686199 -11.379149 -27.227703 -125.75367 0 107500 -125.75369 -125.75369 0.95682776 3.9391557 -0.13524682 -0.93342558 -125.75369 0 107600 -125.75369 -125.75369 -0.077138987 -0.30640829 0.014001586 0.060989747 -125.75369 0 107700 -125.75369 -125.75369 0.011704144 0.0084747235 0.08081203 -0.054174322 -125.75369 0 107800 -125.75369 -125.75369 0.013984145 0.022869762 -0.061722453 0.080805125 -125.75369 0 107900 -125.75369 -125.75369 -0.00038909356 6.0063877e-05 -0.00055105822 -0.00067628632 -125.75369 0 107957 -125.75369 -125.75369 0.0010915644 0.00041398191 0.0011772811 0.0016834302 -125.75369 0 Loop time of 1.00236 on 1 procs for 498 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 = -125.753666441 -125.753694458 -125.753694458 Force two-norm initial, final = 0.0767499 5.20654e-06 Force max component initial, final = 0.0671264 4.1503e-06 Final line search alpha, max atom move = 1 4.1503e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80997 | 0.80997 | 0.80997 | 0.0 | 80.81 Neigh | 0.052747 | 0.052747 | 0.052747 | 0.0 | 5.26 Comm | 0.045182 | 0.045182 | 0.045182 | 0.0 | 4.51 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.06 Other | | 0.09379 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48931 ave 48931 max 48931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48931 Ave neighs/atom = 421.819 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 : 107957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107957 -125.75892 -125.75892 -9.9702174 9.4831432 -12.02387 -27.369925 -125.75892 0 108000 -125.75895 -125.75895 -0.73456998 -1.7640996 1.0439746 -1.4835849 -125.75895 0 108100 -125.75895 -125.75895 -0.3452475 -1.3382869 0.46431094 -0.16176649 -125.75895 0 108200 -125.75895 -125.75895 0.4020722 0.088551725 0.64738075 0.47028414 -125.75895 0 108300 -125.75895 -125.75895 -0.18384278 -0.43161574 0.17124314 -0.29115574 -125.75895 0 108400 -125.75895 -125.75895 -0.0012122823 0.0020872126 -8.3881645e-05 -0.0056401778 -125.75895 0 108500 -125.75895 -125.75895 4.1378841e-05 2.0754137e-05 -0.00027105983 0.00037444222 -125.75895 0 108600 -125.75895 -125.75895 2.3768448e-05 3.8004876e-05 0.00011685038 -8.3549909e-05 -125.75895 0 108700 -125.75895 -125.75895 -2.9560984e-10 -8.0154318e-09 -5.7102352e-09 1.2838838e-08 -125.75895 0 108706 -125.75895 -125.75895 1.0205836e-08 1.5046835e-08 1.244283e-08 3.1278416e-09 -125.75895 0 Loop time of 1.32238 on 1 procs for 749 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 = -125.758922178 -125.758952129 -125.758952129 Force two-norm initial, final = 0.078993 6.72391e-11 Force max component initial, final = 0.0674752 3.70935e-11 Final line search alpha, max atom move = 1 3.70935e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 80.77 Neigh | 0.018372 | 0.018372 | 0.018372 | 0.0 | 1.39 Comm | 0.079212 | 0.079212 | 0.079212 | 0.0 | 5.99 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1557 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48931 ave 48931 max 48931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48931 Ave neighs/atom = 421.819 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 : 108706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108706 -125.76441 -125.76441 -11.25891 8.605859 -12.667041 -29.71555 -125.76441 0 108800 -125.76444 -125.76444 0.087771882 0.093063748 0.022538784 0.14771311 -125.76444 0 108900 -125.76444 -125.76444 0.012533775 -0.004708879 0.06459403 -0.022283827 -125.76444 0 108956 -125.76444 -125.76444 0.0012392273 -0.0050305448 -0.00067326067 0.0094214874 -125.76444 0 Loop time of 0.642092 on 1 procs for 250 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 = -125.764409041 -125.764442531 -125.764442531 Force two-norm initial, final = 0.0841341 3.80905e-05 Force max component initial, final = 0.0732559 2.32263e-05 Final line search alpha, max atom move = 1 2.32263e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54188 | 0.54188 | 0.54188 | 0.0 | 84.39 Neigh | 0.040153 | 0.040153 | 0.040153 | 0.0 | 6.25 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.44 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.05 Other | | 0.04407 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48931 ave 48931 max 48931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48931 Ave neighs/atom = 421.819 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 : 108956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108956 -125.77012 -125.77012 -11.695865 9.0811736 -13.309412 -30.859356 -125.77012 0 109000 -125.77015 -125.77015 0.44082762 0.76297686 0.20955088 0.34995513 -125.77015 0 109100 -125.77015 -125.77015 0.0043707879 0.0015472879 0.0021185965 0.0094464794 -125.77015 0 109200 -125.77015 -125.77015 -0.00041260202 -0.00073960008 -0.00032450125 -0.00017370474 -125.77015 0 109300 -125.77015 -125.77015 -3.4800388e-07 2.3716668e-07 1.5573926e-07 -1.4369176e-06 -125.77015 0 109400 -125.77015 -125.77015 2.0441842e-08 1.3941135e-08 3.0002477e-08 1.7381912e-08 -125.77015 0 109500 -125.77015 -125.77015 -5.3344426e-09 -8.1839348e-09 -3.3234938e-09 -4.495899e-09 -125.77015 0 109536 -125.77015 -125.77015 8.8431071e-10 -1.2997839e-09 6.2373391e-10 3.3289821e-09 -125.77015 0 Loop time of 1.0713 on 1 procs for 580 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 = -125.770116401 -125.770152693 -125.770152693 Force two-norm initial, final = 0.0876046 9.86322e-12 Force max component initial, final = 0.0760734 8.20654e-12 Final line search alpha, max atom move = 1 8.20654e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89004 | 0.89004 | 0.89004 | 0.0 | 83.08 Neigh | 0.031205 | 0.031205 | 0.031205 | 0.0 | 2.91 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 3.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.07 Other | | 0.1156 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48931 ave 48931 max 48931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48931 Ave neighs/atom = 421.819 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 : 109536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109536 -125.77603 -125.77603 -12.111013 9.5722656 -13.94793 -31.957376 -125.77603 0 109600 -125.77607 -125.77607 -0.35664711 -0.13308373 -0.58301999 -0.35383761 -125.77607 0 109700 -125.77607 -125.77607 0.071852555 0.3082977 0.15987012 -0.25261016 -125.77607 0 109800 -125.77607 -125.77607 0.18340196 0.22902728 0.17824843 0.14293016 -125.77607 0 109900 -125.77607 -125.77607 0.0051408204 -0.020892548 -0.0050037522 0.041318761 -125.77607 0 110000 -125.77607 -125.77607 -5.6660537e-05 -8.326674e-05 2.2031173e-05 -0.00010874604 -125.77607 0 110100 -125.77607 -125.77607 -2.1360046e-08 3.1429473e-08 -5.7373407e-08 -3.8136205e-08 -125.77607 0 110137 -125.77607 -125.77607 2.9964728e-09 4.4849884e-09 5.7538756e-09 -1.2494457e-09 -125.77607 0 Loop time of 1.55668 on 1 procs for 601 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 = -125.776032512 -125.776071413 -125.776071413 Force two-norm initial, final = 0.0909836 2.46211e-11 Force max component initial, final = 0.0787778 1.41835e-11 Final line search alpha, max atom move = 1 1.41835e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2914 | 1.2914 | 1.2914 | 0.0 | 82.96 Neigh | 0.029968 | 0.029968 | 0.029968 | 0.0 | 1.93 Comm | 0.061567 | 0.061567 | 0.061567 | 0.0 | 3.96 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1728 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 Neighbor list builds = 27 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 : 110137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110137 -125.78214 -125.78214 -12.497906 10.063872 -14.583332 -32.974259 -125.78214 0 110200 -125.78219 -125.78219 -0.22648381 -0.025159912 0.037092032 -0.69138354 -125.78219 0 110300 -125.78219 -125.78219 -0.039853111 -0.0026217595 -0.081350806 -0.035586768 -125.78219 0 110400 -125.78219 -125.78219 0.0017161003 0.0014653975 0.0030836895 0.00059921379 -125.78219 0 110475 -125.78219 -125.78219 0.0023064636 0.0069311331 -6.0938979e-05 4.9196635e-05 -125.78219 0 Loop time of 0.536701 on 1 procs for 338 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 = -125.782144801 -125.782186313 -125.782186313 Force two-norm initial, final = 0.0941796 1.72451e-05 Force max component initial, final = 0.081282 1.70845e-05 Final line search alpha, max atom move = 1 1.70845e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4297 | 0.4297 | 0.4297 | 0.0 | 80.06 Neigh | 0.028481 | 0.028481 | 0.028481 | 0.0 | 5.31 Comm | 0.019832 | 0.019832 | 0.019832 | 0.0 | 3.70 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.05823 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 110475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110475 -125.78844 -125.78844 -12.853094 10.568219 -15.214302 -33.913198 -125.78844 0 110500 -125.78848 -125.78848 -0.43918037 -0.40055539 0.012581825 -0.92956755 -125.78848 0 110600 -125.78848 -125.78848 0.044420531 0.099800592 -0.072829955 0.10629096 -125.78848 0 110700 -125.78848 -125.78848 0.1266491 0.10944202 0.092349106 0.17815618 -125.78848 0 110800 -125.78848 -125.78848 0.012230931 0.038404224 -0.0096601893 0.007948758 -125.78848 0 110900 -125.78848 -125.78848 0.0015668107 0.0016492072 0.00074482194 0.0023064029 -125.78848 0 111000 -125.78848 -125.78848 3.4717465e-07 4.0617427e-07 7.6594697e-07 -1.3059728e-07 -125.78848 0 111100 -125.78848 -125.78848 -7.7039361e-09 -3.097745e-09 -5.5632659e-09 -1.4450798e-08 -125.78848 0 111137 -125.78848 -125.78848 8.0146563e-10 6.7621363e-10 2.8658552e-09 -1.1376719e-09 -125.78848 0 Loop time of 1.48661 on 1 procs for 662 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 = -125.7884397 -125.788483728 -125.788483728 Force two-norm initial, final = 0.097209 8.94087e-12 Force max component initial, final = 0.0835938 7.06397e-12 Final line search alpha, max atom move = 1 7.06397e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 84.74 Neigh | 0.027028 | 0.027028 | 0.027028 | 0.0 | 1.82 Comm | 0.054514 | 0.054514 | 0.054514 | 0.0 | 3.67 Output | 0.0073414 | 0.0073414 | 0.0073414 | 0.0 | 0.49 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.1372 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 111137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111137 -125.7949 -125.7949 -14.00724 10.754103 -17.503694 -35.272128 -125.7949 0 111200 -125.79495 -125.79495 0.48815398 3.3817278 -1.176776 -0.7404899 -125.79495 0 111300 -125.79495 -125.79495 -0.17549589 -0.1074485 -0.20421777 -0.21482141 -125.79495 0 111400 -125.79495 -125.79495 -0.38444058 0.12047592 -0.91306756 -0.36073011 -125.79495 0 111500 -125.79495 -125.79495 0.088089044 0.25292688 0.71803882 -0.70669856 -125.79495 0 111600 -125.79495 -125.79495 -0.0035320137 3.787466e-05 -0.0064114725 -0.0042224433 -125.79495 0 111700 -125.79495 -125.79495 -0.00019063492 -0.00044095751 0.00023780969 -0.00036875695 -125.79495 0 111800 -125.79495 -125.79495 -6.0387862e-06 6.7977179e-06 -1.8203802e-05 -6.7102744e-06 -125.79495 0 111900 -125.79495 -125.79495 -1.2911915e-07 1.3390358e-07 -2.7746812e-07 -2.4379292e-07 -125.79495 0 111959 -125.79495 -125.79495 1.2346485e-08 1.3619552e-08 6.2177289e-09 1.7202175e-08 -125.79495 0 Loop time of 1.76577 on 1 procs for 822 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 = -125.794902373 -125.794949475 -125.794949475 Force two-norm initial, final = 0.102579 5.85228e-11 Force max component initial, final = 0.0869405 4.2401e-11 Final line search alpha, max atom move = 1 4.2401e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 80.70 Neigh | 0.03685 | 0.03685 | 0.03685 | 0.0 | 2.09 Comm | 0.059027 | 0.059027 | 0.059027 | 0.0 | 3.34 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.2438 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 111959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111959 -125.80152 -125.80152 -13.475686 11.57677 -16.468063 -35.535763 -125.80152 0 112000 -125.80157 -125.80157 0.48898245 -1.098387 1.495527 1.0698074 -125.80157 0 112100 -125.80157 -125.80157 0.10386395 0.40825818 -0.044006537 -0.052659797 -125.80157 0 112200 -125.80157 -125.80157 0.020894072 -0.16264776 0.061041688 0.16428829 -125.80157 0 112300 -125.80157 -125.80157 0.00105806 -0.15921355 0.088694196 0.073693539 -125.80157 0 112400 -125.80157 -125.80157 -5.7065458e-05 0.0007085238 -0.001378596 0.00049887579 -125.80157 0 112500 -125.80157 -125.80157 -5.2732149e-07 -5.8929348e-06 3.5763599e-06 7.3461036e-07 -125.80157 0 112600 -125.80157 -125.80157 6.8851907e-09 -2.1128549e-09 6.6243163e-09 1.6144111e-08 -125.80157 0 112700 -125.80157 -125.80157 1.171541e-08 2.1323484e-08 2.6990868e-09 1.1123661e-08 -125.80157 0 112752 -125.80157 -125.80157 7.8399054e-09 -1.2477526e-09 1.0731013e-08 1.4036456e-08 -125.80157 0 Loop time of 1.31626 on 1 procs for 793 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 = -125.801520893 -125.801569458 -125.801569458 Force two-norm initial, final = 0.102706 4.40308e-11 Force max component initial, final = 0.0875872 3.45968e-11 Final line search alpha, max atom move = 1 3.45968e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 80.82 Neigh | 0.067509 | 0.067509 | 0.067509 | 0.0 | 5.13 Comm | 0.054233 | 0.054233 | 0.054233 | 0.0 | 4.12 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1296 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 112752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112752 -125.80827 -125.80827 -13.728364 12.092375 -17.079411 -36.198055 -125.80827 0 112800 -125.80832 -125.80832 -0.59997417 -0.97040696 -0.96602971 0.13651415 -125.80832 0 112900 -125.80832 -125.80832 -0.40370515 -0.1044681 -0.60135905 -0.5052883 -125.80832 0 113000 -125.80832 -125.80832 -0.19552878 -0.24724533 -0.41853368 0.079192674 -125.80832 0 113100 -125.80832 -125.80832 0.0053134726 -0.051815039 0.057049334 0.010706123 -125.80832 0 113200 -125.80832 -125.80832 -3.2859826e-05 -6.6710997e-05 0.00024664921 -0.00027851769 -125.80832 0 113222 -125.80832 -125.80832 -1.281267e-06 -1.1759698e-06 -1.9594164e-06 -7.0841481e-07 -125.80832 0 Loop time of 1.09003 on 1 procs for 470 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 = -125.808271757 -125.808322286 -125.808322286 Force two-norm initial, final = 0.105127 1.00081e-08 Force max component initial, final = 0.0892165 4.82922e-09 Final line search alpha, max atom move = 1 4.82922e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9051 | 0.9051 | 0.9051 | 0.0 | 83.03 Neigh | 0.041252 | 0.041252 | 0.041252 | 0.0 | 3.78 Comm | 0.039474 | 0.039474 | 0.039474 | 0.0 | 3.62 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.05 Other | | 0.1036 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 113222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113222 -125.81514 -125.81514 -13.939859 12.614032 -17.681632 -36.751978 -125.81514 0 113300 -125.81519 -125.81519 0.44564019 -0.55703195 2.1299954 -0.2360429 -125.81519 0 113400 -125.81519 -125.81519 -0.037816875 -0.091738736 -0.0096201399 -0.01209175 -125.81519 0 113500 -125.81519 -125.81519 0.0039079742 -0.0072193505 0.0046407957 0.014302478 -125.81519 0 113518 -125.81519 -125.81519 0.0029322711 -0.0040689872 0.012643617 0.00022218376 -125.81519 0 Loop time of 1.0645 on 1 procs for 296 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 = -125.815135895 -125.815188132 -125.815188132 Force two-norm initial, final = 0.107314 3.40243e-05 Force max component initial, final = 0.0905785 3.11606e-05 Final line search alpha, max atom move = 1 3.11606e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9167 | 0.9167 | 0.9167 | 0.0 | 86.12 Neigh | 0.051991 | 0.051991 | 0.051991 | 0.0 | 4.88 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 1.94 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.04 Other | | 0.07468 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 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 : 113518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113518 -125.82209 -125.82209 -14.103718 13.137471 -18.260402 -37.188221 -125.82209 0 113600 -125.82214 -125.82214 -0.024966101 0.3731066 0.31939681 -0.76740171 -125.82214 0 113700 -125.82215 -125.82215 0.01604402 0.024084531 0.010263474 0.013784056 -125.82215 0 113800 -125.82215 -125.82215 -0.00034782191 7.4499082e-06 2.7094996e-05 -0.0010780106 -125.82215 0 113900 -125.82215 -125.82215 1.4207718e-06 1.1084914e-05 -1.0744612e-05 3.9220134e-06 -125.82215 0 114000 -125.82215 -125.82215 -2.8862305e-09 2.4884774e-09 -3.302998e-09 -7.844171e-09 -125.82215 0 114039 -125.82215 -125.82215 2.9582243e-09 3.0276568e-09 3.4326938e-09 2.4143224e-09 -125.82215 0 Loop time of 1.41756 on 1 procs for 521 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.822091661 -125.822145356 -125.822145356 Force two-norm initial, final = 0.10923 1.29487e-11 Force max component initial, final = 0.0916504 8.4597e-12 Final line search alpha, max atom move = 1 8.4597e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 75.29 Neigh | 0.088296 | 0.088296 | 0.088296 | 0.0 | 6.23 Comm | 0.054792 | 0.054792 | 0.054792 | 0.0 | 3.87 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.012943 | 0.012943 | 0.012943 | 0.0 | 0.91 Other | | 0.1941 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 35 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 : 114039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114039 -125.82912 -125.82912 -14.225402 13.674997 -18.852377 -37.498826 -125.82912 0 114100 -125.82917 -125.82917 -0.04992939 -0.69134168 -1.1048482 1.6464017 -125.82917 0 114200 -125.82917 -125.82917 -0.14417582 -0.42494952 0.14312354 -0.15070146 -125.82917 0 114300 -125.82917 -125.82917 -0.028212885 0.078073672 -0.11882085 -0.043891476 -125.82917 0 114400 -125.82917 -125.82917 0.0010478094 0.0025572713 0.0026078461 -0.0020216893 -125.82917 0 114500 -125.82917 -125.82917 -5.7861306e-07 -2.0818298e-06 1.0530547e-06 -7.0706417e-07 -125.82917 0 114600 -125.82917 -125.82917 -5.4903487e-08 -2.0827017e-08 -9.0913014e-09 -1.3479214e-07 -125.82917 0 114700 -125.82917 -125.82917 9.3536758e-09 3.5663069e-09 1.193327e-08 1.256145e-08 -125.82917 0 114800 -125.82917 -125.82917 -1.0079032e-09 -3.4841859e-10 -1.4347788e-09 -1.2405121e-09 -125.82917 0 114817 -125.82917 -125.82917 -3.8884807e-09 -1.2202465e-09 -9.2868652e-09 -1.1583306e-09 -125.82917 0 Loop time of 1.88228 on 1 procs for 778 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 = -125.829115688 -125.829170406 -125.829170406 Force two-norm initial, final = 0.11091 2.34671e-11 Force max component initial, final = 0.0924126 2.28862e-11 Final line search alpha, max atom move = 1 2.28862e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 83.26 Neigh | 0.043433 | 0.043433 | 0.043433 | 0.0 | 2.31 Comm | 0.061742 | 0.061742 | 0.061742 | 0.0 | 3.28 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.05 Other | | 0.2086 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48923 ave 48923 max 48923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48923 Ave neighs/atom = 421.75 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 : 114817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114817 -125.83618 -125.83618 -15.120263 13.768089 -19.463686 -39.66519 -125.83618 0 114900 -125.83624 -125.83624 0.80584827 0.12415035 1.3755537 0.91784075 -125.83624 0 115000 -125.83624 -125.83624 0.0029875141 0.0072218578 0.010038772 -0.0082980878 -125.83624 0 115100 -125.83624 -125.83624 0.00041843189 0.0007149372 0.00029407715 0.00024628132 -125.83624 0 115200 -125.83624 -125.83624 8.3579543e-07 -4.5834947e-06 6.4512921e-06 6.3958883e-07 -125.83624 0 115300 -125.83624 -125.83624 8.5502366e-10 -8.0780911e-10 3.725584e-09 -3.5270389e-10 -125.83624 0 115360 -125.83624 -125.83624 -3.5409548e-09 -6.169744e-09 -3.4733131e-09 -9.7980741e-10 -125.83624 0 Loop time of 1.56224 on 1 procs for 543 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 = -125.836184523 -125.836241452 -125.836241452 Force two-norm initial, final = 0.116125 1.92927e-11 Force max component initial, final = 0.0977478 1.52033e-11 Final line search alpha, max atom move = 1 1.52033e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 79.98 Neigh | 0.047582 | 0.047582 | 0.047582 | 0.0 | 3.05 Comm | 0.079569 | 0.079569 | 0.079569 | 0.0 | 5.09 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.04 Other | | 0.1847 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 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 : 115360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115360 -125.84327 -125.84327 -14.308838 14.761874 -19.970754 -37.717635 -125.84327 0 115400 -125.84333 -125.84333 2.7894904 4.6029057 5.0735 -1.3079347 -125.84333 0 115500 -125.84333 -125.84333 -0.020943949 -0.021619306 -0.029719578 -0.011492963 -125.84333 0 115600 -125.84333 -125.84333 -7.3292912e-06 -1.3472598e-05 -6.9055005e-06 -1.6097757e-06 -125.84333 0 115700 -125.84333 -125.84333 -1.6330316e-06 -8.7601965e-06 -8.9152958e-07 4.7526314e-06 -125.84333 0 115800 -125.84333 -125.84333 1.3248697e-09 4.4077753e-10 1.1105824e-09 2.4232492e-09 -125.84333 0 115806 -125.84333 -125.84333 1.4582187e-08 2.2503079e-08 1.1552252e-09 2.0088257e-08 -125.84333 0 Loop time of 1.25723 on 1 procs for 446 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 = -125.843273199 -125.843328909 -125.843328909 Force two-norm initial, final = 0.113394 7.47202e-11 Force max component initial, final = 0.0929449 5.54492e-11 Final line search alpha, max atom move = 1 5.54492e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 80.71 Neigh | 0.043136 | 0.043136 | 0.043136 | 0.0 | 3.43 Comm | 0.037492 | 0.037492 | 0.037492 | 0.0 | 2.98 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.1611 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 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 : 115806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115806 -125.85035 -125.85035 -14.25949 15.310373 -20.501081 -37.587763 -125.85035 0 115900 -125.8504 -125.8504 -0.62048909 -0.068085494 -1.0138958 -0.77948594 -125.8504 0 116000 -125.8504 -125.8504 -0.39279086 -0.97532884 0.90914398 -1.1121877 -125.8504 0 116100 -125.8504 -125.8504 -0.039345073 -0.11918097 0.017347402 -0.016201655 -125.8504 0 116200 -125.8504 -125.8504 0.025486527 0.043334965 -0.035705984 0.068830599 -125.8504 0 116300 -125.8504 -125.8504 -0.0011587369 -0.0015135501 6.2177535e-06 -0.0019688783 -125.8504 0 116400 -125.8504 -125.8504 0.00029461117 7.5743486e-05 0.00033795289 0.00047013713 -125.8504 0 116500 -125.8504 -125.8504 -0.00017071245 -0.00011542445 -0.00023315378 -0.00016355911 -125.8504 0 116600 -125.8504 -125.8504 2.3805402e-08 3.4233612e-07 -5.9828258e-08 -2.1109165e-07 -125.8504 0 116646 -125.8504 -125.8504 -5.3435362e-08 -6.0167286e-08 -4.7618129e-08 -5.2520672e-08 -125.8504 0 Loop time of 2.03878 on 1 procs for 840 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 = -125.850345536 -125.850401074 -125.850401074 Force two-norm initial, final = 0.114132 2.30288e-10 Force max component initial, final = 0.0926215 1.48251e-10 Final line search alpha, max atom move = 1 1.48251e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 84.86 Neigh | 0.031815 | 0.031815 | 0.031815 | 0.0 | 1.56 Comm | 0.068922 | 0.068922 | 0.068922 | 0.0 | 3.38 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.2069 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 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 : 116646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116646 -125.85737 -125.85737 -13.735375 15.780949 -22.16993 -34.817145 -125.85737 0 116700 -125.85743 -125.85743 -0.32951916 -0.36847936 -0.27245539 -0.34762274 -125.85743 0 116800 -125.85743 -125.85743 -0.22973665 -0.25591265 -0.33268272 -0.10061457 -125.85743 0 116900 -125.85743 -125.85743 0.2050417 0.22761014 0.24138809 0.14612687 -125.85743 0 117000 -125.85743 -125.85743 -0.19201569 -0.26386802 -0.19231039 -0.11986864 -125.85743 0 117100 -125.85743 -125.85743 0.010147345 -0.0031570533 -0.0015472073 0.035146297 -125.85743 0 117200 -125.85743 -125.85743 -0.0053903249 -0.0049639066 -0.0067323099 -0.0044747581 -125.85743 0 117300 -125.85743 -125.85743 0.0001184641 0.00093911711 0.0025090039 -0.0030927287 -125.85743 0 117349 -125.85743 -125.85743 -2.4668656e-05 -4.347609e-05 0.0002434179 -0.00027394778 -125.85743 0 Loop time of 1.56137 on 1 procs for 703 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 = -125.857374311 -125.857429248 -125.857429248 Force two-norm initial, final = 0.111005 1.15269e-06 Force max component initial, final = 0.0857912 6.75026e-07 Final line search alpha, max atom move = 1 6.75026e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3159 | 1.3159 | 1.3159 | 0.0 | 84.28 Neigh | 0.032764 | 0.032764 | 0.032764 | 0.0 | 2.10 Comm | 0.063439 | 0.063439 | 0.063439 | 0.0 | 4.06 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.1484 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48899 ave 48899 max 48899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48899 Ave neighs/atom = 421.543 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 : 117349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117349 -125.86433 -125.86433 -12.733841 17.164552 -21.50699 -33.859086 -125.86433 0 117400 -125.86438 -125.86438 -0.39391963 -1.0366744 -0.40106979 0.25598529 -125.86438 0 117500 -125.86438 -125.86438 0.32635326 0.29753755 0.44251442 0.23900783 -125.86438 0 117600 -125.86438 -125.86438 0.33179778 0.31140314 0.41895981 0.2650304 -125.86438 0 117700 -125.86438 -125.86438 0.023044774 0.039616758 0.017568655 0.01194891 -125.86438 0 117800 -125.86438 -125.86438 0.0052726359 0.002664813 0.0074711621 0.0056819326 -125.86438 0 117900 -125.86438 -125.86438 1.6553637e-07 -4.6019217e-06 -2.6770577e-06 7.7755884e-06 -125.86438 0 117993 -125.86438 -125.86438 4.4584595e-07 1.4686288e-06 2.2981625e-07 -3.6090723e-07 -125.86438 0 Loop time of 1.80384 on 1 procs for 644 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.864329593 -125.86438124 -125.86438124 Force two-norm initial, final = 0.109586 3.7896e-09 Force max component initial, final = 0.0834274 3.61841e-09 Final line search alpha, max atom move = 1 3.61841e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4203 | 1.4203 | 1.4203 | 0.0 | 78.74 Neigh | 0.047078 | 0.047078 | 0.047078 | 0.0 | 2.61 Comm | 0.061074 | 0.061074 | 0.061074 | 0.0 | 3.39 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.04 Other | | 0.2746 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 117993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117993 -125.87116 -125.87116 -13.715835 16.970582 -21.959658 -36.158428 -125.87116 0 118000 -125.8712 -125.8712 -0.84538987 -7.307268 0.713484 4.0576144 -125.8712 0 118100 -125.87122 -125.87122 0.017293738 0.024962204 0.025344174 0.0015748347 -125.87122 0 118200 -125.87122 -125.87122 0.00016872256 0.0026469846 -0.0025714972 0.00043068024 -125.87122 0 118300 -125.87122 -125.87122 1.0044449e-06 -2.4819336e-05 3.5247337e-05 -7.4146668e-06 -125.87122 0 118400 -125.87122 -125.87122 2.6850002e-07 4.5501949e-07 5.8833348e-07 -2.378529e-07 -125.87122 0 118500 -125.87122 -125.87122 2.2974931e-08 4.7707125e-08 -3.5357409e-09 2.4753408e-08 -125.87122 0 118553 -125.87122 -125.87122 -1.6594374e-09 1.5473964e-09 -2.3439102e-09 -4.1817983e-09 -125.87122 0 Loop time of 1.59334 on 1 procs for 560 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.871164033 -125.871216089 -125.871216089 Force two-norm initial, final = 0.114247 1.66513e-11 Force max component initial, final = 0.08909 1.03035e-11 Final line search alpha, max atom move = 1 1.03035e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2979 | 1.2979 | 1.2979 | 0.0 | 81.46 Neigh | 0.04463 | 0.04463 | 0.04463 | 0.0 | 2.80 Comm | 0.061227 | 0.061227 | 0.061227 | 0.0 | 3.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.04 Other | | 0.1888 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 118553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118553 -125.87784 -125.87784 -13.383711 17.527972 -22.390188 -35.288917 -125.87784 0 118600 -125.87789 -125.87789 0.034428642 -0.10684539 -0.49400514 0.70413646 -125.87789 0 118700 -125.87789 -125.87789 -0.047670479 -0.072927573 0.00031501718 -0.070398882 -125.87789 0 118800 -125.87789 -125.87789 -5.1436452e-06 -2.0317587e-07 1.7795818e-05 -3.3023578e-05 -125.87789 0 118817 -125.87789 -125.87789 -0.00017410875 -0.00022733479 -0.00022478397 -7.0207487e-05 -125.87789 0 Loop time of 0.754286 on 1 procs for 264 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 = -125.877843383 -125.877893236 -125.877893236 Force two-norm initial, final = 0.113521 8.07213e-07 Force max component initial, final = 0.0869447 5.60068e-07 Final line search alpha, max atom move = 1 5.60068e-07 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60843 | 0.60843 | 0.60843 | 0.0 | 80.66 Neigh | 0.067112 | 0.067112 | 0.067112 | 0.0 | 8.90 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 2.03 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.04 Other | | 0.0631 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 118817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118817 -125.88432 -125.88432 -12.970378 18.084085 -22.788725 -34.206495 -125.88432 0 118900 -125.88437 -125.88437 -0.10271828 0.12314079 -0.2795843 -0.15171134 -125.88437 0 119000 -125.88437 -125.88437 0.15900441 0.24635455 0.25137719 -0.020718512 -125.88437 0 119100 -125.88437 -125.88437 0.0043497713 0.0084478625 0.0033327198 0.0012687314 -125.88437 0 119200 -125.88437 -125.88437 0.0001092469 0.00014956814 7.4801455e-05 0.00010337109 -125.88437 0 119300 -125.88437 -125.88437 4.4701519e-07 1.1682262e-07 3.3145012e-07 8.9277284e-07 -125.88437 0 119400 -125.88437 -125.88437 4.3201929e-11 9.6922148e-10 5.6763578e-10 -1.4072515e-09 -125.88437 0 119474 -125.88437 -125.88437 3.2605628e-09 5.2109743e-09 3.8030853e-09 7.6762874e-10 -125.88437 0 Loop time of 0.955439 on 1 procs for 657 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 = -125.884324177 -125.884371307 -125.884371307 Force two-norm initial, final = 0.112404 1.64662e-11 Force max component initial, final = 0.084275 1.28375e-11 Final line search alpha, max atom move = 1 1.28375e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77099 | 0.77099 | 0.77099 | 0.0 | 80.70 Neigh | 0.052036 | 0.052036 | 0.052036 | 0.0 | 5.45 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 3.72 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.07 Other | | 0.09605 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 119474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119474 -125.89057 -125.89057 -13.301987 16.6901 -23.570054 -33.026008 -125.89057 0 119500 -125.89061 -125.89061 -0.6809538 -0.9758162 -0.91346383 -0.15358137 -125.89061 0 119600 -125.89061 -125.89061 0.13044898 0.29058121 0.15107885 -0.05031312 -125.89061 0 119700 -125.89061 -125.89061 0.056295484 0.12742817 0.010589959 0.030868326 -125.89061 0 119800 -125.89061 -125.89061 0.016159581 0.034127989 -0.00087387177 0.015224627 -125.89061 0 119900 -125.89061 -125.89061 0.0010073419 0.00026796072 -0.00027758971 0.0030316546 -125.89061 0 120000 -125.89061 -125.89061 1.4865941e-07 -1.3733794e-07 -2.4413364e-07 8.274498e-07 -125.89061 0 120100 -125.89061 -125.89061 1.690186e-09 4.2314677e-09 -1.0194028e-09 1.8584932e-09 -125.89061 0 120105 -125.89061 -125.89061 -2.5949601e-09 -1.7218103e-09 -3.8022269e-09 -2.260843e-09 -125.89061 0 Loop time of 1.09308 on 1 procs for 631 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 = -125.890567867 -125.890611956 -125.890611956 Force two-norm initial, final = 0.109781 1.68116e-11 Force max component initial, final = 0.081364 9.36726e-12 Final line search alpha, max atom move = 1 9.36726e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92656 | 0.92656 | 0.92656 | 0.0 | 84.77 Neigh | 0.022221 | 0.022221 | 0.022221 | 0.0 | 2.03 Comm | 0.031107 | 0.031107 | 0.031107 | 0.0 | 2.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.1124 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 120105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120105 -125.89653 -125.89653 -11.89035 19.172618 -23.481596 -31.36207 -125.89653 0 120200 -125.89657 -125.89657 -0.23401666 -0.19476862 -0.70721593 0.19993458 -125.89657 0 120300 -125.89657 -125.89657 0.062868384 -0.23245418 0.14957957 0.27147975 -125.89657 0 120400 -125.89657 -125.89657 -0.039479443 0.16755032 -0.25232424 -0.033664406 -125.89657 0 120500 -125.89657 -125.89657 0.058376274 0.11131302 0.040053959 0.023761847 -125.89657 0 120600 -125.89657 -125.89657 0.02065496 0.016904615 0.019105041 0.025955224 -125.89657 0 120700 -125.89657 -125.89657 0.0041576452 0.0014317287 0.0049313325 0.0061098744 -125.89657 0 120800 -125.89657 -125.89657 0.0011038427 0.00031313598 -0.00078906851 0.0037874605 -125.89657 0 120900 -125.89657 -125.89657 -1.150682e-06 -1.1857611e-07 -8.1175769e-08 -3.2522942e-06 -125.89657 0 121000 -125.89657 -125.89657 -1.946241e-08 -3.6078112e-09 -2.769748e-08 -2.7081939e-08 -125.89657 0 121032 -125.89657 -125.89657 -1.6180949e-08 -1.6267346e-08 -2.2784995e-08 -9.4905071e-09 -125.89657 0 Loop time of 1.88149 on 1 procs for 927 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 = -125.896527686 -125.896567926 -125.896567926 Force two-norm initial, final = 0.108997 7.48432e-11 Force max component initial, final = 0.0772621 5.61321e-11 Final line search alpha, max atom move = 1 5.61321e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 85.64 Neigh | 0.0242 | 0.0242 | 0.0242 | 0.0 | 1.29 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 2.51 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.05 Other | | 0.1976 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 121032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121032 -125.90215 -125.90215 -11.209549 19.713591 -23.763951 -29.578285 -125.90215 0 121100 -125.90219 -125.90219 1.0103853 0.84811913 1.3153077 0.86772907 -125.90219 0 121200 -125.90219 -125.90219 2.5797807e-06 7.052536e-06 -9.8656203e-06 1.0552426e-05 -125.90219 0 121300 -125.90219 -125.90219 -8.1712965e-07 -8.0922756e-07 -6.929721e-07 -9.4918929e-07 -125.90219 0 121387 -125.90219 -125.90219 -7.6818259e-10 -7.2900652e-10 -1.1501797e-09 -4.253615e-10 -125.90219 0 Loop time of 1.09344 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.902152103 -125.902188271 -125.902188271 Force two-norm initial, final = 0.106735 3.84918e-12 Force max component initial, final = 0.0728655 2.83346e-12 Final line search alpha, max atom move = 1 2.83346e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8883 | 0.8883 | 0.8883 | 0.0 | 81.24 Neigh | 0.034045 | 0.034045 | 0.034045 | 0.0 | 3.11 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 4.08 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.04 Other | | 0.126 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121387 -125.90739 -125.90739 -10.433111 20.244403 -24.001009 -27.542726 -125.90739 0 121400 -125.90742 -125.90742 7.1717707 17.166212 4.132766 0.21633383 -125.90742 0 121500 -125.90742 -125.90742 -0.89511184 -0.61789073 -1.2090339 -0.85841092 -125.90742 0 121600 -125.90742 -125.90742 0.052358185 -0.08125441 0.29058493 -0.052255961 -125.90742 0 121700 -125.90742 -125.90742 0.018597822 0.028740168 0.0015061236 0.025547176 -125.90742 0 121800 -125.90742 -125.90742 -7.6621379e-08 1.5096453e-09 1.5481675e-07 -3.8619053e-07 -125.90742 0 121869 -125.90742 -125.90742 4.1730985e-09 6.8960406e-09 3.7533745e-09 1.8698805e-09 -125.90742 0 Loop time of 1.4028 on 1 procs for 482 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 = -125.907392173 -125.907423953 -125.907423953 Force two-norm initial, final = 0.104137 2.46219e-11 Force max component initial, final = 0.0678491 1.69866e-11 Final line search alpha, max atom move = 1 1.69866e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 80.09 Neigh | 0.052826 | 0.052826 | 0.052826 | 0.0 | 3.77 Comm | 0.069613 | 0.069613 | 0.069613 | 0.0 | 4.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.04 Other | | 0.1562 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48915 Ave neighs/atom = 421.681 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 : 121869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121869 -125.9122 -125.9122 -9.5586579 20.761972 -24.189503 -25.248443 -125.9122 0 121900 -125.91222 -125.91222 0.53992338 0.51672501 0.67708495 0.42596018 -125.91222 0 122000 -125.91222 -125.91222 0.46086813 -0.20252852 0.078420024 1.5067129 -125.91222 0 122100 -125.91222 -125.91222 -0.005032949 -0.0043836761 -0.0054200856 -0.0052950854 -125.91222 0 122200 -125.91222 -125.91222 -2.4756266e-05 8.2641112e-05 2.2490505e-05 -0.00017940041 -125.91222 0 122300 -125.91222 -125.91222 -3.9652275e-11 6.7174458e-11 5.6216195e-10 -7.4829323e-10 -125.91222 0 122400 -125.91222 -125.91222 1.2262229e-09 7.7534178e-10 6.6059086e-10 2.242736e-09 -125.91222 0 122490 -125.91222 -125.91222 2.9908111e-10 -5.6869663e-10 -6.9780453e-10 2.1637445e-09 -125.91222 0 Loop time of 1.58839 on 1 procs for 621 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 = -125.912197495 -125.912224675 -125.912224675 Force two-norm initial, final = 0.101252 6.04999e-12 Force max component initial, final = 0.0621958 5.3301e-12 Final line search alpha, max atom move = 1 5.3301e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 80.93 Neigh | 0.049694 | 0.049694 | 0.049694 | 0.0 | 3.13 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 4.28 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.05 Other | | 0.1844 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48962 ave 48962 max 48962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48962 Ave neighs/atom = 422.086 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 : 122490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122490 -125.91652 -125.91652 -8.5845335 21.26288 -24.326289 -22.690191 -125.91652 0 122500 -125.91653 -125.91653 -1.1371769 -6.1277393 -0.69498611 3.4111946 -125.91653 0 122600 -125.91654 -125.91654 0.30166787 0.60812875 0.34370517 -0.046830324 -125.91654 0 122700 -125.91654 -125.91654 -0.21169899 -0.12912007 -0.14750635 -0.35847056 -125.91654 0 122800 -125.91654 -125.91654 -0.0069026018 0.10280653 -0.084777197 -0.038737142 -125.91654 0 122900 -125.91654 -125.91654 -0.016031789 -0.0041500261 -0.021414773 -0.022530569 -125.91654 0 123000 -125.91654 -125.91654 -0.0010675707 -0.0015829574 0.00048755679 -0.0021073116 -125.91654 0 123100 -125.91654 -125.91654 -8.9738401e-06 -6.3758459e-05 1.8445135e-05 1.8391804e-05 -125.91654 0 123155 -125.91654 -125.91654 1.3825368e-06 8.8106006e-07 4.6452368e-07 2.8020266e-06 -125.91654 0 Loop time of 1.69415 on 1 procs for 665 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 = -125.916516782 -125.916539281 -125.916539281 Force two-norm initial, final = 0.0981523 8.48089e-09 Force max component initial, final = 0.0599228 6.90226e-09 Final line search alpha, max atom move = 1 6.90226e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 82.27 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 1.82 Comm | 0.064929 | 0.064929 | 0.064929 | 0.0 | 3.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.01302 | 0.01302 | 0.01302 | 0.0 | 0.77 Other | | 0.1915 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48962 ave 48962 max 48962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48962 Ave neighs/atom = 422.086 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 : 123155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123155 -125.9203 -125.9203 -7.5099343 21.743382 -24.408413 -19.864771 -125.9203 0 123200 -125.92032 -125.92032 -0.43130043 0.3134256 -1.2633357 -0.34399113 -125.92032 0 123300 -125.92032 -125.92032 0.0058137434 0.066427665 0.0073777139 -0.056364148 -125.92032 0 123400 -125.92032 -125.92032 0.0080964213 0.008301564 0.0047804405 0.01120726 -125.92032 0 123500 -125.92032 -125.92032 0.0017603541 0.0046089429 0.004224112 -0.0035519926 -125.92032 0 123600 -125.92032 -125.92032 2.9337406e-06 -3.6175245e-06 2.2896976e-06 1.0129049e-05 -125.92032 0 123700 -125.92032 -125.92032 1.8503646e-08 7.894602e-08 1.0817005e-07 -1.3160513e-07 -125.92032 0 123800 -125.92032 -125.92032 8.4977886e-13 -3.4091405e-09 1.5918157e-09 1.8198742e-09 -125.92032 0 123806 -125.92032 -125.92032 -3.3498276e-09 -1.7679235e-09 -3.5403337e-09 -4.7412256e-09 -125.92032 0 Loop time of 1.26801 on 1 procs for 651 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 = -125.920298339 -125.920316229 -125.920316229 Force two-norm initial, final = 0.0949354 1.91216e-11 Force max component initial, final = 0.0601238 1.16789e-11 Final line search alpha, max atom move = 1 1.16789e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 86.17 Neigh | 0.021122 | 0.021122 | 0.021122 | 0.0 | 1.67 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 2.50 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1217 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48962 ave 48962 max 48962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48962 Ave neighs/atom = 422.086 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 : 123806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123806 -125.92349 -125.92349 -6.335051 22.199415 -24.433193 -16.771376 -125.92349 0 123900 -125.9235 -125.9235 -0.09514925 -0.66886556 0.27999319 0.10342461 -125.9235 0 124000 -125.9235 -125.9235 0.017931153 -0.011894961 0.056295749 0.0093926706 -125.9235 0 124100 -125.9235 -125.9235 -0.0040878624 -0.0095801752 0.0028465823 -0.0055299944 -125.9235 0 124200 -125.9235 -125.9235 1.0053229e-05 9.8498114e-06 1.045247e-05 9.8574043e-06 -125.9235 0 124300 -125.9235 -125.9235 -5.5910111e-08 -6.4978563e-08 -9.1359148e-08 -1.1392624e-08 -125.9235 0 124400 -125.9235 -125.9235 3.4957934e-09 1.6098427e-09 -1.7549972e-09 1.0632535e-08 -125.9235 0 124422 -125.9235 -125.9235 3.1104458e-10 2.417373e-10 4.3015031e-10 2.6124612e-10 -125.9235 0 Loop time of 1.1141 on 1 procs for 616 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 = -125.923490606 -125.923504136 -125.923504136 Force two-norm initial, final = 0.0917338 1.97371e-12 Force max component initial, final = 0.0601837 1.05957e-12 Final line search alpha, max atom move = 1 1.05957e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94832 | 0.94832 | 0.94832 | 0.0 | 85.12 Neigh | 0.007339 | 0.007339 | 0.007339 | 0.0 | 0.66 Comm | 0.029974 | 0.029974 | 0.029974 | 0.0 | 2.69 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.1277 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49010 ave 49010 max 49010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49010 Ave neighs/atom = 422.5 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 : 124422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124422 -125.92604 -125.92604 -5.0611815 22.626648 -24.398297 -13.411895 -125.92604 0 124500 -125.92605 -125.92605 -0.091390611 -0.6034849 0.86422331 -0.53491024 -125.92605 0 124600 -125.92605 -125.92605 -0.084047425 0.29378134 -0.34904943 -0.19687419 -125.92605 0 124700 -125.92605 -125.92605 0.11249957 -0.067331674 0.11225883 0.29257155 -125.92605 0 124800 -125.92605 -125.92605 0.0026874031 0.0050948919 0.0042559367 -0.0012886193 -125.92605 0 124900 -125.92605 -125.92605 -1.5298005e-06 8.2565492e-05 2.26645e-05 -0.00010981939 -125.92605 0 125000 -125.92605 -125.92605 -6.6734078e-08 -1.3051034e-07 -4.6459956e-08 -2.3231934e-08 -125.92605 0 125068 -125.92605 -125.92605 -5.7174431e-09 -8.7889093e-09 -1.4993929e-09 -6.8640269e-09 -125.92605 0 Loop time of 1.11639 on 1 procs for 646 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 = -125.926042772 -125.926052391 -125.926052391 Force two-norm initial, final = 0.0887177 3.11736e-11 Force max component initial, final = 0.0600969 2.16472e-11 Final line search alpha, max atom move = 1 2.16472e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8925 | 0.8925 | 0.8925 | 0.0 | 79.95 Neigh | 0.024033 | 0.024033 | 0.024033 | 0.0 | 2.15 Comm | 0.044708 | 0.044708 | 0.044708 | 0.0 | 4.00 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.1543 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49058 ave 49058 max 49058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49058 Ave neighs/atom = 422.914 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 : 125068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125068 -125.92791 -125.92791 -3.6908602 23.020507 -24.301837 -9.7912511 -125.92791 0 125100 -125.92791 -125.92791 0.072267159 0.33956417 0.1742543 -0.297017 -125.92791 0 125200 -125.92791 -125.92791 0.027618641 -0.0068965802 0.04456053 0.045191973 -125.92791 0 125300 -125.92791 -125.92791 0.0931612 0.071856184 0.096872783 0.11075463 -125.92791 0 125400 -125.92791 -125.92791 0.038769936 0.057026838 0.059614849 -0.00033188001 -125.92791 0 125500 -125.92791 -125.92791 -0.002708178 -0.0053420721 -0.0012538005 -0.0015286615 -125.92791 0 125600 -125.92791 -125.92791 2.332759e-08 4.0532931e-06 3.3198519e-06 -7.3031623e-06 -125.92791 0 125700 -125.92791 -125.92791 3.5198228e-08 1.9344872e-07 -3.7153552e-07 2.8368148e-07 -125.92791 0 125767 -125.92791 -125.92791 -1.1672319e-09 6.5331812e-09 -2.8127006e-09 -7.2221761e-09 -125.92791 0 Loop time of 1.0932 on 1 procs for 699 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 = -125.927905456 -125.927911825 -125.927911825 Force two-norm initial, final = 0.0860973 3.01684e-11 Force max component initial, final = 0.0598585 1.77892e-11 Final line search alpha, max atom move = 1 1.77892e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93 | 0.93 | 0.93 | 0.0 | 85.07 Neigh | 0.010972 | 0.010972 | 0.010972 | 0.0 | 1.00 Comm | 0.043096 | 0.043096 | 0.043096 | 0.0 | 3.94 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1082 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49058 ave 49058 max 49058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49058 Ave neighs/atom = 422.914 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 : 125767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125767 -125.92903 -125.92903 -2.2279471 23.376254 -24.14245 -5.9176459 -125.92903 0 125800 -125.92904 -125.92904 0.30073954 0.42374771 0.39827392 0.08019699 -125.92904 0 125900 -125.92904 -125.92904 0.083985956 -0.033903628 0.28961368 -0.0037521866 -125.92904 0 126000 -125.92904 -125.92904 0.01643282 -0.047072226 0.036764404 0.059606281 -125.92904 0 126100 -125.92904 -125.92904 0.040716086 0.1986958 -0.0017702776 -0.074777267 -125.92904 0 126200 -125.92904 -125.92904 6.7376394e-06 0.0047541836 -0.0035031835 -0.0012307872 -125.92904 0 126300 -125.92904 -125.92904 5.2576933e-07 2.566632e-06 -2.2581332e-06 1.2688092e-06 -125.92904 0 126400 -125.92904 -125.92904 8.4368796e-09 1.1825347e-08 5.8310915e-09 7.6542003e-09 -125.92904 0 126437 -125.92904 -125.92904 2.2306402e-10 1.8079374e-10 2.7554191e-10 2.1285641e-10 -125.92904 0 Loop time of 1.22135 on 1 procs for 670 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 = -125.929031425 -125.929035436 -125.929035436 Force two-norm initial, final = 0.0841181 1.81911e-12 Force max component initial, final = 0.0594654 6.78715e-13 Final line search alpha, max atom move = 1 6.78715e-13 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98308 | 0.98308 | 0.98308 | 0.0 | 80.49 Neigh | 0.021529 | 0.021529 | 0.021529 | 0.0 | 1.76 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 8.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.1078 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49057 ave 49057 max 49057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49057 Ave neighs/atom = 422.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126437 -125.92938 -125.92938 -0.67769853 23.689055 -23.919376 -1.8027745 -125.92938 0 126500 -125.92938 -125.92938 -0.076952091 0.0044543629 -0.25317313 0.017862493 -125.92938 0 126600 -125.92938 -125.92938 0.017962687 0.011524719 0.042591382 -0.00022804136 -125.92938 0 126700 -125.92938 -125.92938 0.0004364541 0.01155943 -0.0094868699 -0.00076319818 -125.92938 0 126800 -125.92938 -125.92938 -0.00019669528 -0.00013680402 -0.00024083917 -0.00021244264 -125.92938 0 126812 -125.92938 -125.92938 -0.00040064904 -0.00031710169 -0.00016892314 -0.00071592228 -125.92938 0 Loop time of 0.714344 on 1 procs for 375 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 = -125.929376363 -125.929379138 -125.929379138 Force two-norm initial, final = 0.0830447 1.98088e-06 Force max component initial, final = 0.0589156 1.76338e-06 Final line search alpha, max atom move = 1 1.76338e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59536 | 0.59536 | 0.59536 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 4.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.06 Other | | 0.08949 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49057 ave 49057 max 49057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49057 Ave neighs/atom = 422.905 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:22 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 Created orthogonal box = (0 0 0) to (6.29945 3.63699 172.236) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.39926 7.27398 8.90876 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 = 15.3278 ghost atom cutoff = 15.3278 binsize = 7.6639, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -123.52057 -123.52057 4511.7942 -356.08866 -356.08866 14247.56 -123.52057 0 100 -125.41832 -125.41832 147.47738 266.25751 -85.716706 261.89135 -125.41832 0 200 -125.43548 -125.43548 -86.844383 -93.823293 -4.9934977 -161.71636 -125.43548 0 300 -125.44052 -125.44052 -4.1019456 -2.370417 -12.574751 2.6393308 -125.44052 0 400 -125.44103 -125.44103 -3.1222265 0.1901869 -1.1148432 -8.442023 -125.44103 0 500 -125.44134 -125.44134 8.2538623 7.5866454 11.518269 5.6566728 -125.44134 0 600 -125.44143 -125.44143 -0.51687516 -0.41137328 -0.25069104 -0.88856114 -125.44143 0 700 -125.4415 -125.4415 1.9959546 0.55857741 3.0911172 2.3381693 -125.4415 0 800 -125.7006 -125.7006 -511.95884 -427.64939 -408.3538 -699.87331 -125.7006 0 900 -125.799 -125.799 -10.042368 -209.90074 157.97609 21.797542 -125.799 0 1000 -125.84278 -125.84278 16.410221 12.156847 24.744602 12.329216 -125.84278 0 1100 -125.85738 -125.85738 -8.5060137 32.947671 -50.461545 -8.0041679 -125.85738 0 1200 -125.88038 -125.88038 16.53115 43.340138 15.115618 -8.862307 -125.88038 0 1300 -125.88823 -125.88823 26.634854 -81.225058 51.765153 109.36447 -125.88823 0 1400 -125.89336 -125.89336 7.7204309 -13.817449 18.529442 18.4493 -125.89336 0 1500 -125.8966 -125.8966 16.219316 15.246594 15.181499 18.229856 -125.8966 0 1600 -125.89736 -125.89736 0.38081631 -4.2270121 4.2001639 1.1692971 -125.89736 0 1700 -125.89754 -125.89754 -3.9474334 12.746882 -19.863949 -4.7252333 -125.89754 0 1800 -125.89789 -125.89789 2.2464869 1.3099245 1.9464406 3.4830958 -125.89789 0 1900 -125.89794 -125.89794 0.6826325 0.5360054 0.65684887 0.85504322 -125.89794 0 2000 -125.89795 -125.89795 -3.3075716 -0.48828976 -1.6896209 -7.744804 -125.89795 0 2100 -125.89796 -125.89796 1.2472949 6.2151793 -0.56850442 -1.9047903 -125.89796 0 2200 -125.89796 -125.89796 -0.39849859 -0.3816682 0.81301794 -1.6268455 -125.89796 0 2300 -125.89797 -125.89797 -0.025627413 -0.046992185 0.013184351 -0.043074406 -125.89797 0 2400 -125.89797 -125.89797 0.14315565 0.24683363 0.11136927 0.07126404 -125.89797 0 2500 -125.89797 -125.89797 -0.050545831 -0.1012975 -0.010028894 -0.040311096 -125.89797 0 2600 -125.89797 -125.89797 -0.0021215883 -0.0037112206 -0.0015444618 -0.0011090824 -125.89797 0 2657 -125.89797 -125.89797 0.0032620522 0.0020691918 -0.0060009212 0.013717886 -125.89797 0 Loop time of 7.14854 on 1 procs for 2657 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 = -123.520570275 -125.89796567 -125.89796567 Force two-norm initial, final = 37.0451 3.8874e-05 Force max component initial, final = 35.0912 3.37868e-05 Final line search alpha, max atom move = 1 3.37868e-05 Iterations, force evaluations = 2657 5308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4638 | 4.4638 | 4.4638 | 0.0 | 62.44 Neigh | 1.7525 | 1.7525 | 1.7525 | 0.0 | 24.52 Comm | 0.36238 | 0.36238 | 0.36238 | 0.0 | 5.07 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5692 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48926 ave 48926 max 48926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48926 Ave neighs/atom = 421.776 Neighbor list builds = 1464 Dangerous builds = 959 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657 -123.50656 -123.50656 4488.8036 936.25797 -1610.8092 14140.962 -123.50656 0 2700 -125.3062 -125.3062 -137.01403 334.21915 -429.51861 -315.74262 -125.3062 0 2800 -125.38846 -125.38846 -127.11968 -72.062387 -67.054335 -242.24231 -125.38846 0 2900 -125.40292 -125.40292 13.222638 18.200698 49.56609 -28.098875 -125.40292 0 3000 -125.62263 -125.62263 -76.066374 290.88554 -463.94546 -55.139205 -125.62263 0 3100 -125.78673 -125.78673 -22.612715 -53.811282 6.2878622 -20.314725 -125.78673 0 3200 -125.85066 -125.85066 -104.97852 -131.56506 -104.53349 -78.836998 -125.85066 0 3300 -125.88681 -125.88681 210.34779 -135.23102 199.20373 567.07067 -125.88681 0 3400 -125.90079 -125.90079 -28.508207 93.361002 -209.97363 31.088008 -125.90079 0 3500 -125.91568 -125.91568 -39.028654 -143.8596 -6.520337 33.293978 -125.91568 0 3600 -125.92516 -125.92516 10.642305 -0.48818619 8.6260152 23.789087 -125.92516 0 3700 -125.92569 -125.92569 23.957137 42.153974 12.599703 17.117734 -125.92569 0 3800 -125.92605 -125.92605 -2.3110623 -7.900561 0.1241 0.84327392 -125.92605 0 3900 -125.9262 -125.9262 0.18529766 5.9996659 -4.173504 -1.270269 -125.9262 0 4000 -125.92632 -125.92632 0.4562779 1.459305 0.67060795 -0.76107923 -125.92632 0 4100 -125.92636 -125.92636 0.14331175 -2.5940703 2.986936 0.037069618 -125.92636 0 4200 -125.92638 -125.92638 -1.2659763 -1.8116489 -0.092888006 -1.8933919 -125.92638 0 4300 -125.92639 -125.92639 0.036097703 -1.1043085 0.19467839 1.0179232 -125.92639 0 4400 -125.92639 -125.92639 -0.088493522 -0.078787626 -0.19220689 0.0055139528 -125.92639 0 4500 -125.9264 -125.9264 -3.0562962 -1.1829068 -6.4045348 -1.5814468 -125.9264 0 4600 -125.9264 -125.9264 0.11035302 0.15580113 0.01998325 0.15527469 -125.9264 0 4700 -125.9264 -125.9264 0.17313996 0.95561632 -0.21244984 -0.22374661 -125.9264 0 4800 -125.9264 -125.9264 -0.011142646 -0.049319088 0.090286104 -0.074394953 -125.9264 0 4900 -125.9264 -125.9264 -0.047155893 -0.21684209 0.10686808 -0.031493659 -125.9264 0 5000 -125.9264 -125.9264 0.013746733 -0.0075693677 0.038226944 0.010582624 -125.9264 0 5100 -125.9264 -125.9264 0.0049800452 -0.010759393 0.043389628 -0.0176901 -125.9264 0 5200 -125.9264 -125.9264 0.020446066 0.015725793 0.025262847 0.020349557 -125.9264 0 5300 -125.9264 -125.9264 0.0012116288 0.00090517163 0.0042450614 -0.0015153466 -125.9264 0 5400 -125.9264 -125.9264 0.0012146772 0.001674392 0.00096606769 0.001003572 -125.9264 0 5500 -125.9264 -125.9264 -7.9900409e-06 -1.4121526e-05 -5.748254e-07 -9.2737717e-06 -125.9264 0 5600 -125.9264 -125.9264 -9.3271939e-07 6.5657735e-07 -2.1763592e-06 -1.2783763e-06 -125.9264 0 5700 -125.9264 -125.9264 -7.8381575e-07 -6.1588079e-07 2.5295592e-06 -4.2651256e-06 -125.9264 0 5800 -125.9264 -125.9264 3.8372753e-08 9.247458e-08 -6.5533169e-09 2.9196996e-08 -125.9264 0 5900 -125.9264 -125.9264 1.5845613e-09 9.9832508e-09 -5.8611409e-09 6.3157395e-10 -125.9264 0 6000 -125.9264 -125.9264 -1.2151162e-09 1.5642451e-08 -8.101478e-09 -1.1186322e-08 -125.9264 0 6029 -125.9264 -125.9264 -3.5754749e-09 -3.2625474e-09 -4.5356902e-09 -2.9281871e-09 -125.9264 0 Loop time of 7.73551 on 1 procs for 3372 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 = -123.506558135 -125.926404207 -125.926404207 Force two-norm initial, final = 37.0124 1.70977e-11 Force max component initial, final = 34.8335 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 3372 6739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3366 | 5.3366 | 5.3366 | 0.0 | 68.99 Neigh | 1.3695 | 1.3695 | 1.3695 | 0.0 | 17.70 Comm | 0.33012 | 0.33012 | 0.33012 | 0.0 | 4.27 Output | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6983 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 1134 Dangerous builds = 742 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6029 -125.63712 -125.63712 596.71194 -695.06023 940.6915 1544.5045 -125.63712 0 6100 -125.70322 -125.70322 -19.879467 -12.33396 -36.595732 -10.708711 -125.70322 0 6200 -125.70463 -125.70463 -26.61174 -31.231184 -36.764674 -11.839361 -125.70463 0 6300 -125.70469 -125.70469 6.0949181 8.4228601 1.3366546 8.5252397 -125.70469 0 6400 -125.7047 -125.7047 -0.23695652 -1.3416549 -2.1680684 2.7988538 -125.7047 0 6500 -125.7047 -125.7047 0.64327839 0.90858252 0.79820481 0.22304784 -125.7047 0 6600 -125.7047 -125.7047 -0.081361786 -0.50989655 0.20959233 0.056218864 -125.7047 0 6700 -125.7047 -125.7047 0.009150679 0.32956212 -0.25402639 -0.048083695 -125.7047 0 6800 -125.7047 -125.7047 -0.021231911 0.022161396 0.016443268 -0.1023004 -125.7047 0 6808 -125.7047 -125.7047 -0.0023290748 -0.001766035 0.0085082714 -0.013729461 -125.7047 0 Loop time of 1.98023 on 1 procs for 779 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 = -125.637118996 -125.704701143 -125.704701143 Force two-norm initial, final = 4.85535 4.62235e-05 Force max component initial, final = 3.80412 3.38071e-05 Final line search alpha, max atom move = 1 3.38071e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 72.41 Neigh | 0.33224 | 0.33224 | 0.33224 | 0.0 | 16.78 Comm | 0.05932 | 0.05932 | 0.05932 | 0.0 | 3.00 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1537 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48837 ave 48837 max 48837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48837 Ave neighs/atom = 421.009 Neighbor list builds = 251 Dangerous builds = 161 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6808 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6808 -125.70461 -125.70461 0.21668818 -0.15692694 0.24237616 0.56461532 -125.70461 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6808 -125.70461 -125.70461 0.21668818 -0.15692694 0.24237616 0.56461532 -125.70461 0 6900 -125.70461 -125.70461 -2.3703715e-05 0.0072119032 0.0018717164 -0.0091547307 -125.70461 0 7000 -125.70461 -125.70461 2.4287808e-05 -6.9645133e-05 -0.00016920555 0.00031171411 -125.70461 0 7021 -125.70461 -125.70461 -0.00026499296 -1.3763733e-05 3.2440427e-05 -0.00081365558 -125.70461 0 Loop time of 0.373615 on 1 procs for 213 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 = -125.704611229 -125.704611245 -125.704611245 Force two-norm initial, final = 0.00160374 2.00988e-06 Force max component initial, final = 0.0013923 2.00642e-06 Final line search alpha, max atom move = 1 2.00642e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31059 | 0.31059 | 0.31059 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011504 | 0.011504 | 0.011504 | 0.0 | 3.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.07 Other | | 0.05123 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7021 -125.7046 -125.7046 0.061417567 -0.048037568 0.071833237 0.16045703 -125.7046 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7021 -125.7046 -125.7046 0.061417567 -0.048037568 0.071833237 0.16045703 -125.7046 0 7100 -125.7046 -125.7046 5.0360687e-05 0.00011454055 0.00031705207 -0.00028051055 -125.7046 0 7200 -125.7046 -125.7046 2.2912353e-06 7.5320948e-07 4.5221423e-06 1.5983541e-06 -125.7046 0 7300 -125.7046 -125.7046 4.7038865e-09 -7.442e-09 9.8181909e-09 1.1735469e-08 -125.7046 0 7338 -125.7046 -125.7046 1.3691459e-08 7.0695603e-09 1.0483962e-08 2.3520854e-08 -125.7046 0 Loop time of 0.811194 on 1 procs for 317 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 = -125.704596245 -125.704596246 -125.704596246 Force two-norm initial, final = 0.000463112 6.58999e-11 Force max component initial, final = 0.000395676 5.80008e-11 Final line search alpha, max atom move = 1 5.80008e-11 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63992 | 0.63992 | 0.63992 | 0.0 | 78.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057032 | 0.057032 | 0.057032 | 0.0 | 7.03 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.04 Other | | 0.1138 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -125.70466 -125.70466 -0.095649109 0.059081208 -0.090233953 -0.25579458 -125.70466 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -125.70466 -125.70466 -0.095649109 0.059081208 -0.090233953 -0.25579458 -125.70466 0 7400 -125.70466 -125.70466 -0.0055154398 -0.012389315 -0.00091757847 -0.003239426 -125.70466 0 7406 -125.70466 -125.70466 -0.0004174459 -0.0006633143 -0.00016399966 -0.00042502373 -125.70466 0 Loop time of 0.096725 on 1 procs for 68 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 = -125.704656154 -125.704656156 -125.704656156 Force two-norm initial, final = 0.000695809 2.42123e-06 Force max component initial, final = 0.000630771 1.63569e-06 Final line search alpha, max atom move = 1 1.63569e-06 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082653 | 0.082653 | 0.082653 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034902 | 0.0034902 | 0.0034902 | 0.0 | 3.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.08 Other | | 0.01047 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7406 -125.70462 -125.70462 0.067077239 -0.043595219 0.065211941 0.17961499 -125.70462 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7406 -125.70462 -125.70462 0.067077239 -0.043595219 0.065211941 0.17961499 -125.70462 0 7500 -125.70462 -125.70462 3.4866395e-05 -0.00011231329 0.00030083229 -8.3919823e-05 -125.70462 0 7595 -125.70462 -125.70462 2.0505955e-07 -3.2636227e-07 2.0216497e-07 7.3937595e-07 -125.70462 0 Loop time of 0.283152 on 1 procs for 189 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 = -125.704616836 -125.704616838 -125.704616838 Force two-norm initial, final = 0.000492004 2.09588e-09 Force max component initial, final = 0.000442918 1.82325e-09 Final line search alpha, max atom move = 1 1.82325e-09 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24328 | 0.24328 | 0.24328 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098245 | 0.0098245 | 0.0098245 | 0.0 | 3.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.08 Other | | 0.02982 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7595 -125.7046 -125.7046 0.028160464 -0.016154396 0.024864825 0.075770962 -125.7046 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7595 -125.7046 -125.7046 0.028160464 -0.016154396 0.024864825 0.075770962 -125.7046 0 7600 -125.7046 -125.7046 0.0005985471 0.0018403981 0.0012257145 -0.0012704714 -125.7046 0 7700 -125.7046 -125.7046 -0.00011613032 -0.00019302155 -6.2887074e-05 -9.2482319e-05 -125.7046 0 7727 -125.7046 -125.7046 4.3049492e-07 -1.5813551e-06 1.7198997e-06 1.1529401e-06 -125.7046 0 Loop time of 0.37152 on 1 procs for 132 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 = -125.704596246 -125.704596246 -125.704596246 Force two-norm initial, final = 0.00020332 7.44089e-09 Force max component initial, final = 0.000186846 4.24115e-09 Final line search alpha, max atom move = 1 4.24115e-09 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33238 | 0.33238 | 0.33238 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066683 | 0.0066683 | 0.0066683 | 0.0 | 1.79 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Other | | 0.0323 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -125.70459 -125.70459 -0.011173253 0.010620719 -0.015642489 -0.02849799 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -125.70459 -125.70459 -0.011173253 0.010620719 -0.015642489 -0.02849799 -125.70459 0 7754 -125.70459 -125.70459 8.4512302e-05 8.4573558e-05 9.5065967e-05 7.389738e-05 -125.70459 0 Loop time of 0.061306 on 1 procs for 27 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 = -125.704594382 -125.704594382 -125.704594382 Force two-norm initial, final = 8.8394e-05 1.07392e-06 Force max component initial, final = 7.0274e-05 3.12991e-07 Final line search alpha, max atom move = 1 3.12991e-07 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056858 | 0.056858 | 0.056858 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.003263 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7754 -125.70461 -125.70461 -0.050419921 0.037482887 -0.056055933 -0.13268672 -125.70461 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7754 -125.70461 -125.70461 -0.050419921 0.037482887 -0.056055933 -0.13268672 -125.70461 0 7800 -125.70461 -125.70461 -0.00011932713 -0.0041824044 0.0015302444 0.0022941786 -125.70461 0 7900 -125.70461 -125.70461 4.8869982e-06 -2.662071e-05 2.1777598e-05 1.9504106e-05 -125.70461 0 8000 -125.70461 -125.70461 -3.2207819e-09 -2.398109e-08 4.3612204e-08 -2.929346e-08 -125.70461 0 8064 -125.70461 -125.70461 3.5330967e-09 3.7474516e-09 3.7506798e-11 6.8143317e-09 -125.70461 0 Loop time of 0.589276 on 1 procs for 310 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 = -125.704611245 -125.704611245 -125.704611245 Force two-norm initial, final = 0.000376811 2.09938e-11 Force max component initial, final = 0.000327196 1.68037e-11 Final line search alpha, max atom move = 1 1.68037e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50773 | 0.50773 | 0.50773 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 2.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.06 Other | | 0.06506 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8064 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8064 -125.7046 -125.7046 0.030169871 -0.022047378 0.033140713 0.079416278 -125.7046 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8064 -125.7046 -125.7046 0.030169871 -0.022047378 0.033140713 0.079416278 -125.7046 0 8100 -125.7046 -125.7046 0.0052166322 0.0050550129 0.004099744 0.0064951396 -125.7046 0 8200 -125.7046 -125.7046 -6.9779813e-06 -5.3618346e-06 -8.415504e-06 -7.1566055e-06 -125.7046 0 8300 -125.7046 -125.7046 1.0205363e-09 3.1313642e-09 2.5413247e-09 -2.61108e-09 -125.7046 0 8400 -125.7046 -125.7046 6.5047924e-10 -9.7696401e-10 7.2887824e-10 2.1995235e-09 -125.7046 0 8500 -125.7046 -125.7046 1.0260514e-09 7.8795304e-10 1.1507017e-09 1.1394995e-09 -125.7046 0 8535 -125.7046 -125.7046 -1.1475726e-10 2.1446531e-10 -7.1092411e-11 -4.8764466e-10 -125.7046 0 Loop time of 1.15007 on 1 procs for 471 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 = -125.704600473 -125.704600473 -125.704600473 Force two-norm initial, final = 0.000224708 1.8202e-12 Force max component initial, final = 0.000195835 1.2025e-12 Final line search alpha, max atom move = 1 1.2025e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024638 | 0.024638 | 0.024638 | 0.0 | 2.14 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.09695 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8535 -125.70459 -125.70459 0.020336957 -0.015352706 0.023013225 0.053350352 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8535 -125.70459 -125.70459 0.020336957 -0.015352706 0.023013225 0.053350352 -125.70459 0 8600 -125.70459 -125.70459 5.9738681e-05 3.2422355e-05 0.00011078645 3.6007238e-05 -125.70459 0 8700 -125.70459 -125.70459 6.0505454e-08 5.6020863e-08 1.1064003e-07 1.4855471e-08 -125.70459 0 8725 -125.70459 -125.70459 2.6585535e-09 3.6115041e-09 4.9316918e-10 3.8709872e-09 -125.70459 0 Loop time of 0.527666 on 1 procs for 190 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 = -125.704594382 -125.704594382 -125.704594382 Force two-norm initial, final = 0.000152346 1.36206e-11 Force max component initial, final = 0.000131558 9.54558e-12 Final line search alpha, max atom move = 1 9.54558e-12 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41993 | 0.41993 | 0.41993 | 0.0 | 79.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093939 | 0.0093939 | 0.0093939 | 0.0 | 1.78 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.04 Other | | 0.09809 | | | 18.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8725 -125.70459 -125.70459 0.01050369 -0.0086583136 0.012885874 0.027283509 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8725 -125.70459 -125.70459 0.01050369 -0.0086583136 0.012885874 0.027283509 -125.70459 0 8800 -125.70459 -125.70459 0.00012571323 0.00012854149 8.7258735e-05 0.00016133947 -125.70459 0 8896 -125.70459 -125.70459 2.4468953e-08 2.3510374e-09 2.2597209e-08 4.8458613e-08 -125.70459 0 Loop time of 0.449533 on 1 procs for 171 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 = -125.704592973 -125.704592973 -125.704592973 Force two-norm initial, final = 8.01e-05 1.33021e-10 Force max component initial, final = 6.72792e-05 1.19496e-10 Final line search alpha, max atom move = 1 1.19496e-10 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38868 | 0.38868 | 0.38868 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 1.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Other | | 0.05247 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8896 -125.7046 -125.7046 0.00067024998 -0.0019641424 0.0027586494 0.0012162429 -125.7046 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8896 -125.7046 -125.7046 0.00067024998 -0.0019641424 0.0027586494 0.0012162429 -125.7046 0 8900 -125.7046 -125.7046 7.9722905e-06 6.6846129e-06 1.6312456e-05 9.1980264e-07 -125.7046 0 9000 -125.7046 -125.7046 -4.3550558e-09 4.5595008e-09 2.400452e-09 -2.002512e-08 -125.7046 0 9100 -125.7046 -125.7046 -1.2492397e-09 -4.9204779e-09 -9.3003542e-11 1.2657624e-09 -125.7046 0 9186 -125.7046 -125.7046 6.4665632e-10 2.4509443e-09 -1.0015013e-09 4.9052592e-10 -125.7046 0 Loop time of 0.464064 on 1 procs for 290 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 = -125.704596246 -125.704596246 -125.704596246 Force two-norm initial, final = 1.06937e-05 7.82332e-12 Force max component initial, final = 6.80264e-06 6.04386e-12 Final line search alpha, max atom move = 1 6.04386e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39874 | 0.39874 | 0.39874 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 4.84 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.07 Other | | 0.0425 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -125.70459 -125.70459 0.00089407536 0.00014531454 -0.00011341487 0.0026503264 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -125.70459 -125.70459 0.00089407536 0.00014531454 -0.00011341487 0.0026503264 -125.70459 0 9200 -125.70459 -125.70459 -3.9393731e-05 -0.00044539923 0.00038135286 -5.4134818e-05 -125.70459 0 9300 -125.70459 -125.70459 -1.7980906e-07 9.3183172e-08 -4.3627154e-07 -1.9633882e-07 -125.70459 0 9351 -125.70459 -125.70459 -1.0237416e-09 -1.0360968e-09 2.619322e-11 -2.0613212e-09 -125.70459 0 Loop time of 0.233132 on 1 procs for 165 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 = -125.704594024 -125.704594024 -125.704594024 Force two-norm initial, final = 6.67671e-06 9.05583e-12 Force max component initial, final = 6.53552e-06 5.08307e-12 Final line search alpha, max atom move = 1 5.08307e-12 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19885 | 0.19885 | 0.19885 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00842 | 0.00842 | 0.00842 | 0.0 | 3.61 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.08 Other | | 0.02564 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9351 -125.70459 -125.70459 -0.0015642898 0.0018188247 -0.0026451969 -0.0038664971 -125.70459 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9351 -125.70459 -125.70459 -0.0015642898 0.0018188247 -0.0026451969 -0.0038664971 -125.70459 0 9400 -125.70459 -125.70459 -2.3663254e-07 -1.0823679e-05 -6.2130566e-06 1.6326838e-05 -125.70459 0 9500 -125.70459 -125.70459 8.7921186e-09 3.7763473e-08 -3.0938065e-08 1.9550948e-08 -125.70459 0 9598 -125.70459 -125.70459 -5.2623643e-10 -4.5277282e-10 -1.1449626e-09 1.9026132e-11 -125.70459 0 Loop time of 0.338481 on 1 procs for 247 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 = -125.704592973 -125.704592973 -125.704592973 Force two-norm initial, final = 1.32866e-05 5.22204e-12 Force max component initial, final = 9.53451e-06 2.8234e-12 Final line search alpha, max atom move = 1 2.8234e-12 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28939 | 0.28939 | 0.28939 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 3.59 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.03662 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598 -125.70459 -125.70459 -0.0040226265 0.0034923453 -0.0051769701 -0.010383255 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598 -125.70459 -125.70459 -0.0040226265 0.0034923453 -0.0051769701 -0.010383255 -125.70459 0 9600 -125.70459 -125.70459 -0.0009947623 -0.0026424902 -0.0011138797 0.00077208304 -125.70459 0 9700 -125.70459 -125.70459 -1.6450499e-08 -3.0850014e-07 -2.1348399e-07 4.7263263e-07 -125.70459 0 9800 -125.70459 -125.70459 -9.0397351e-11 -1.1542567e-09 2.2997821e-10 6.530864e-10 -125.70459 0 9804 -125.70459 -125.70459 -7.9471571e-10 -5.8148018e-10 -7.0556619e-10 -1.0971008e-09 -125.70459 0 Loop time of 0.363734 on 1 procs for 206 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 = -125.704593092 -125.704593092 -125.704593092 Force two-norm initial, final = 3.1052e-05 4.36059e-12 Force max component initial, final = 2.56044e-05 2.70537e-12 Final line search alpha, max atom move = 1 2.70537e-12 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28356 | 0.28356 | 0.28356 | 0.0 | 77.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098789 | 0.0098789 | 0.0098789 | 0.0 | 2.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.06 Other | | 0.07 | | | 19.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9804 -125.70459 -125.70459 0.0023186158 -0.0019553735 0.0029049719 0.0060062489 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9804 -125.70459 -125.70459 0.0023186158 -0.0019553735 0.0029049719 0.0060062489 -125.70459 0 9852 -125.70459 -125.70459 1.7044647e-07 -2.341464e-06 -1.2010287e-06 4.0538321e-06 -125.70459 0 Loop time of 0.133992 on 1 procs for 48 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 = -125.704592886 -125.704592886 -125.704592886 Force two-norm initial, final = 1.77737e-05 2.55285e-08 Force max component initial, final = 1.4811e-05 9.99647e-09 Final line search alpha, max atom move = 1 9.99647e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11212 | 0.11212 | 0.11212 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 10.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.04 Other | | 0.007218 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9852 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9852 -125.70459 -125.70459 0.0017042018 -0.0015393297 0.0022708236 0.0043811115 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9852 -125.70459 -125.70459 0.0017042018 -0.0015393297 0.0022708236 0.0043811115 -125.70459 0 9900 -125.70459 -125.70459 7.1101138e-08 -6.3676959e-07 -4.5145526e-07 1.3015283e-06 -125.70459 0 10000 -125.70459 -125.70459 -7.9243323e-08 -2.0948438e-07 -1.2458827e-07 9.6342674e-08 -125.70459 0 10080 -125.70459 -125.70459 -2.2034944e-09 -2.1131354e-09 -4.5068801e-09 9.5321717e-12 -125.70459 0 Loop time of 0.650437 on 1 procs for 228 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 = -125.704592973 -125.704592973 -125.704592973 Force two-norm initial, final = 1.3293e-05 1.32165e-11 Force max component initial, final = 1.08035e-05 1.11136e-11 Final line search alpha, max atom move = 1 1.11136e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60375 | 0.60375 | 0.60375 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 1.78 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.04 Other | | 0.0348 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10080 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10080 -125.70459 -125.70459 -0.00077519264 0.00071619273 -0.0010568958 -0.0019848748 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10080 -125.70459 -125.70459 -0.00077519264 0.00071619273 -0.0010568958 -0.0019848748 -125.70459 0 10100 -125.70459 -125.70459 -2.0926764e-06 -2.9140483e-05 2.6585585e-05 -3.7231313e-06 -125.70459 0 10200 -125.70459 -125.70459 -1.1649831e-08 3.8619121e-09 -1.1992608e-07 8.1114676e-08 -125.70459 0 10300 -125.70459 -125.70459 -1.4297292e-09 -3.4330175e-10 -5.2625209e-09 1.3166351e-09 -125.70459 0 10327 -125.70459 -125.70459 -7.0080469e-10 -1.2001626e-09 -9.2514052e-10 2.2889056e-11 -125.70459 0 Loop time of 0.508469 on 1 procs for 247 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 = -125.704592893 -125.704592893 -125.704592893 Force two-norm initial, final = 6.08277e-06 4.61034e-12 Force max component initial, final = 4.89456e-06 2.95952e-12 Final line search alpha, max atom move = 1 2.95952e-12 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42928 | 0.42928 | 0.42928 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030376 | 0.030376 | 0.030376 | 0.0 | 5.97 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.07 Other | | 0.04837 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10327 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10327 -125.70459 -125.70459 -0.00092883728 0.00082078917 -0.0012151285 -0.0023921725 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10327 -125.70459 -125.70459 -0.00092883728 0.00082078917 -0.0012151285 -0.0023921725 -125.70459 0 10399 -125.70459 -125.70459 1.7006673e-08 -4.6206042e-07 5.2007084e-07 -6.9904096e-09 -125.70459 0 Loop time of 0.143609 on 1 procs for 72 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.704592886 -125.704592886 -125.704592886 Force two-norm initial, final = 7.20203e-06 3.817e-09 Force max component initial, final = 5.89893e-06 1.28246e-09 Final line search alpha, max atom move = 0.5 6.41229e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11764 | 0.11764 | 0.11764 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041597 | 0.0041597 | 0.0041597 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.06 Other | | 0.02172 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10399 -125.70459 -125.70459 -0.0010824653 0.00092492404 -0.0013728438 -0.0027994761 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10399 -125.70459 -125.70459 -0.0010824653 0.00092492404 -0.0013728438 -0.0027994761 -125.70459 0 10400 -125.70459 -125.70459 0.0006619903 0.0011148787 0.00041968903 0.00045140315 -125.70459 0 10470 -125.70459 -125.70459 -3.6342766e-07 -3.5004939e-07 -3.9226201e-07 -3.4797156e-07 -125.70459 0 Loop time of 0.248694 on 1 procs for 71 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.704592953 -125.704592953 -125.704592953 Force two-norm initial, final = 8.32388e-06 6.75899e-09 Force max component initial, final = 6.90331e-06 1.96685e-09 Final line search alpha, max atom move = 0.5 9.83423e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21837 | 0.21837 | 0.21837 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044045 | 0.0044045 | 0.0044045 | 0.0 | 1.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Other | | 0.0258 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10470 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10470 -125.70459 -125.70459 0.00056008419 -0.00047611815 0.00070607019 0.0014503005 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10470 -125.70459 -125.70459 0.00056008419 -0.00047611815 0.00070607019 0.0014503005 -125.70459 0 10500 -125.70459 -125.70459 -1.3356284e-06 -1.3079242e-07 -3.776507e-06 -9.9585851e-08 -125.70459 0 10588 -125.70459 -125.70459 -9.875155e-09 -9.5896294e-08 9.1625698e-08 -2.5354869e-08 -125.70459 0 Loop time of 0.340712 on 1 procs for 118 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 = -125.704592911 -125.704592911 -125.704592911 Force two-norm initial, final = 4.30186e-06 3.42533e-10 Force max component initial, final = 3.57634e-06 2.36474e-10 Final line search alpha, max atom move = 1 2.36474e-10 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29469 | 0.29469 | 0.29469 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067418 | 0.0067418 | 0.0067418 | 0.0 | 1.98 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.04 Other | | 0.03911 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10588 -125.70459 -125.70459 0.00052202632 -0.00044971496 0.00066699496 0.001348799 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10588 -125.70459 -125.70459 0.00052202632 -0.00044971496 0.00066699496 0.001348799 -125.70459 0 10600 -125.70459 -125.70459 -4.0437072e-07 5.5694964e-06 4.6847411e-06 -1.146735e-05 -125.70459 0 10700 -125.70459 -125.70459 -5.558048e-08 -5.721992e-08 1.1919242e-08 -1.2144076e-07 -125.70459 0 10800 -125.70459 -125.70459 -5.4739109e-09 -7.2880185e-09 -6.8433985e-09 -2.2903157e-09 -125.70459 0 10900 -125.70459 -125.70459 -1.0987833e-08 -7.4131545e-09 -2.2048212e-08 -3.5021325e-09 -125.70459 0 11000 -125.70459 -125.70459 1.1417889e-09 1.9287257e-09 4.1182105e-09 -2.6215696e-09 -125.70459 0 11038 -125.70459 -125.70459 1.1714483e-09 1.1516712e-09 9.3022948e-10 1.4324441e-09 -125.70459 0 Loop time of 0.597141 on 1 procs for 450 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 = -125.704592886 -125.704592887 -125.704592887 Force two-norm initial, final = 4.02199e-06 5.67236e-12 Force max component initial, final = 3.32604e-06 3.53231e-12 Final line search alpha, max atom move = 1 3.53231e-12 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51154 | 0.51154 | 0.51154 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 3.59 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.08 Other | | 0.06357 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11038 -125.70459 -125.70459 0.00048362586 -0.00042346894 0.00062734511 0.0012470014 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11038 -125.70459 -125.70459 0.00048362586 -0.00042346894 0.00062734511 0.0012470014 -125.70459 0 11100 -125.70459 -125.70459 -9.0565687e-07 -1.1302228e-06 -6.9881229e-07 -8.8793548e-07 -125.70459 0 11200 -125.70459 -125.70459 9.3357778e-11 -5.9058819e-12 -8.2463047e-12 2.9422552e-10 -125.70459 0 11264 -125.70459 -125.70459 2.3973643e-09 7.3542669e-09 4.5307057e-10 -6.1524457e-10 -125.70459 0 Loop time of 0.313485 on 1 procs for 226 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.704592881 -125.704592881 -125.704592881 Force two-norm initial, final = 3.74122e-06 1.84684e-11 Force max component initial, final = 3.07502e-06 1.81351e-11 Final line search alpha, max atom move = 1 1.81351e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26806 | 0.26806 | 0.26806 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 3.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.07 Other | | 0.03386 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11264 -125.70459 -125.70459 0.00044521553 -0.00039731375 0.00058778545 0.0011451749 -125.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11264 -125.70459 -125.70459 0.00044521553 -0.00039731375 0.00058778545 0.0011451749 -125.70459 0 11300 -125.70459 -125.70459 -1.7116103e-06 2.0813708e-05 1.6622603e-05 -4.2571142e-05 -125.70459 0 11400 -125.70459 -125.70459 1.6275677e-08 8.191955e-08 2.4177854e-08 -5.7270373e-08 -125.70459 0 11457 -125.70459 -125.70459 -3.8358823e-09 -5.6151311e-09 4.8123738e-09 -1.070489e-08 -125.70459 0 Loop time of 0.261197 on 1 procs for 193 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 = -125.704592893 -125.704592893 -125.704592893 Force two-norm initial, final = 3.46091e-06 3.22287e-11 Force max component initial, final = 2.82392e-06 2.63975e-11 Final line search alpha, max atom move = 1 2.63975e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22367 | 0.22367 | 0.22367 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009275 | 0.009275 | 0.009275 | 0.0 | 3.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.07 Other | | 0.02803 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11457 -125.70459 -125.70459 -0.00021780884 0.00019538621 -0.00028894263 -0.00055987011 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11457 -125.70459 -125.70459 -0.00021780884 0.00019538621 -0.00028894263 -0.00055987011 -125.70459 0 11500 -125.70459 -125.70459 1.791749e-07 9.0670906e-08 2.7354944e-07 1.7330436e-07 -125.70459 0 11559 -125.70459 -125.70459 1.5009992e-07 4.9817099e-08 1.1400241e-07 2.8648024e-07 -125.70459 0 Loop time of 0.180461 on 1 procs for 102 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 = -125.704592885 -125.704592885 -125.704592885 Force two-norm initial, final = 1.69547e-06 7.71449e-10 Force max component initial, final = 1.3806e-06 7.0644e-10 Final line search alpha, max atom move = 1 7.0644e-10 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16182 | 0.16182 | 0.16182 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047994 | 0.0047994 | 0.0047994 | 0.0 | 2.66 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.06 Other | | 0.01371 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11559 -125.70459 -125.70459 -0.00022725776 0.00020197889 -0.0002987232 -0.00058502897 -125.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11559 -125.70459 -125.70459 -0.00022725776 0.00020197889 -0.0002987232 -0.00058502897 -125.70459 0 11600 -125.70459 -125.70459 1.014426e-06 1.9498711e-06 1.9239905e-05 -1.8146498e-05 -125.70459 0 11700 -125.70459 -125.70459 7.9719605e-08 1.1831659e-07 5.9339892e-08 6.150233e-08 -125.70459 0 11800 -125.70459 -125.70459 1.4385777e-09 -3.0274901e-09 1.3685456e-08 -6.3422329e-09 -125.70459 0 11817 -125.70459 -125.70459 -1.8927742e-10 -2.1652812e-09 5.0297025e-09 -3.4322536e-09 -125.70459 0 Loop time of 0.520509 on 1 procs for 258 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 = -125.704592881 -125.704592881 -125.704592881 Force two-norm initial, final = 1.76481e-06 1.64573e-11 Force max component initial, final = 1.44264e-06 1.24029e-11 Final line search alpha, max atom move = 1 1.24029e-11 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44551 | 0.44551 | 0.44551 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020542 | 0.020542 | 0.020542 | 0.0 | 3.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.05 Other | | 0.05411 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48885 ave 48885 max 48885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48885 Ave neighs/atom = 421.422 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:27 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.14348 5.14348 5.14348 Created orthogonal box = (0 0 0) to (6.29945 3.63699 172.236) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.39926 7.27398 8.90876 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 = 15.3278 ghost atom cutoff = 15.3278 binsize = 7.6639, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -123.52057 -123.52057 4511.7942 -356.08866 -356.08866 14247.56 -123.52057 0 100 -125.41832 -125.41832 147.47738 266.25751 -85.716706 261.89135 -125.41832 0 200 -125.43548 -125.43548 -86.844383 -93.823293 -4.9934977 -161.71636 -125.43548 0 300 -125.44052 -125.44052 -4.1019456 -2.370417 -12.574751 2.6393308 -125.44052 0 400 -125.44103 -125.44103 -3.1222265 0.1901869 -1.1148432 -8.442023 -125.44103 0 500 -125.44134 -125.44134 8.2538623 7.5866454 11.518269 5.6566728 -125.44134 0 600 -125.44143 -125.44143 -0.51687516 -0.41137328 -0.25069104 -0.88856114 -125.44143 0 700 -125.4415 -125.4415 1.9959546 0.55857741 3.0911172 2.3381693 -125.4415 0 800 -125.7006 -125.7006 -511.95884 -427.64939 -408.3538 -699.87331 -125.7006 0 900 -125.799 -125.799 -10.042368 -209.90074 157.97609 21.797542 -125.799 0 1000 -125.84278 -125.84278 16.410221 12.156847 24.744602 12.329216 -125.84278 0 1100 -125.85738 -125.85738 -8.5060137 32.947671 -50.461545 -8.0041679 -125.85738 0 1200 -125.88038 -125.88038 16.53115 43.340138 15.115618 -8.862307 -125.88038 0 1300 -125.88823 -125.88823 26.634854 -81.225058 51.765153 109.36447 -125.88823 0 1400 -125.89336 -125.89336 7.7204309 -13.817449 18.529442 18.4493 -125.89336 0 1500 -125.8966 -125.8966 16.219316 15.246594 15.181499 18.229856 -125.8966 0 1600 -125.89736 -125.89736 0.38081631 -4.2270121 4.2001639 1.1692971 -125.89736 0 1700 -125.89754 -125.89754 -3.9474334 12.746882 -19.863949 -4.7252333 -125.89754 0 1800 -125.89789 -125.89789 2.2464869 1.3099245 1.9464406 3.4830958 -125.89789 0 1900 -125.89794 -125.89794 0.6826325 0.5360054 0.65684887 0.85504322 -125.89794 0 2000 -125.89795 -125.89795 -3.3075716 -0.48828976 -1.6896209 -7.744804 -125.89795 0 2100 -125.89796 -125.89796 1.2472949 6.2151793 -0.56850442 -1.9047903 -125.89796 0 2200 -125.89796 -125.89796 -0.39849859 -0.3816682 0.81301794 -1.6268455 -125.89796 0 2300 -125.89797 -125.89797 -0.025627413 -0.046992185 0.013184351 -0.043074406 -125.89797 0 2400 -125.89797 -125.89797 0.14315565 0.24683363 0.11136927 0.07126404 -125.89797 0 2500 -125.89797 -125.89797 -0.050545831 -0.1012975 -0.010028894 -0.040311096 -125.89797 0 2600 -125.89797 -125.89797 -0.0021215883 -0.0037112206 -0.0015444618 -0.0011090824 -125.89797 0 2657 -125.89797 -125.89797 0.0032620522 0.0020691918 -0.0060009212 0.013717886 -125.89797 0 Loop time of 6.76496 on 1 procs for 2657 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 = -123.520570275 -125.89796567 -125.89796567 Force two-norm initial, final = 37.0451 3.8874e-05 Force max component initial, final = 35.0912 3.37868e-05 Final line search alpha, max atom move = 1 3.37868e-05 Iterations, force evaluations = 2657 5308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0235 | 4.0235 | 4.0235 | 0.0 | 59.48 Neigh | 1.9078 | 1.9078 | 1.9078 | 0.0 | 28.20 Comm | 0.30458 | 0.30458 | 0.30458 | 0.0 | 4.50 Output | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5284 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7588 ave 7588 max 7588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48926 ave 48926 max 48926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48926 Ave neighs/atom = 421.776 Neighbor list builds = 1464 Dangerous builds = 959 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657 -123.50656 -123.50656 4488.8036 936.25797 -1610.8092 14140.962 -123.50656 0 2700 -125.3062 -125.3062 -137.01403 334.21915 -429.51861 -315.74262 -125.3062 0 2800 -125.38846 -125.38846 -127.11968 -72.062387 -67.054335 -242.24231 -125.38846 0 2900 -125.40292 -125.40292 13.222638 18.200698 49.56609 -28.098875 -125.40292 0 3000 -125.62263 -125.62263 -76.066374 290.88554 -463.94546 -55.139205 -125.62263 0 3100 -125.78673 -125.78673 -22.612715 -53.811282 6.2878622 -20.314725 -125.78673 0 3200 -125.85066 -125.85066 -104.97852 -131.56506 -104.53349 -78.836998 -125.85066 0 3300 -125.88681 -125.88681 210.34779 -135.23102 199.20373 567.07067 -125.88681 0 3400 -125.90079 -125.90079 -28.508207 93.361002 -209.97363 31.088008 -125.90079 0 3500 -125.91568 -125.91568 -39.028654 -143.8596 -6.520337 33.293978 -125.91568 0 3600 -125.92516 -125.92516 10.642305 -0.48818619 8.6260152 23.789087 -125.92516 0 3700 -125.92569 -125.92569 23.957137 42.153974 12.599703 17.117734 -125.92569 0 3800 -125.92605 -125.92605 -2.3110623 -7.900561 0.1241 0.84327392 -125.92605 0 3900 -125.9262 -125.9262 0.18529766 5.9996659 -4.173504 -1.270269 -125.9262 0 4000 -125.92632 -125.92632 0.4562779 1.459305 0.67060795 -0.76107923 -125.92632 0 4100 -125.92636 -125.92636 0.14331175 -2.5940703 2.986936 0.037069618 -125.92636 0 4200 -125.92638 -125.92638 -1.2659763 -1.8116489 -0.092888006 -1.8933919 -125.92638 0 4300 -125.92639 -125.92639 0.036097703 -1.1043085 0.19467839 1.0179232 -125.92639 0 4400 -125.92639 -125.92639 -0.088493522 -0.078787626 -0.19220689 0.0055139528 -125.92639 0 4500 -125.9264 -125.9264 -3.0562962 -1.1829068 -6.4045348 -1.5814468 -125.9264 0 4600 -125.9264 -125.9264 0.11035302 0.15580113 0.01998325 0.15527469 -125.9264 0 4700 -125.9264 -125.9264 0.17313996 0.95561632 -0.21244984 -0.22374661 -125.9264 0 4800 -125.9264 -125.9264 -0.011142646 -0.049319088 0.090286104 -0.074394953 -125.9264 0 4900 -125.9264 -125.9264 -0.047155893 -0.21684209 0.10686808 -0.031493659 -125.9264 0 5000 -125.9264 -125.9264 0.013746733 -0.0075693677 0.038226944 0.010582624 -125.9264 0 5100 -125.9264 -125.9264 0.0049800452 -0.010759393 0.043389628 -0.0176901 -125.9264 0 5200 -125.9264 -125.9264 0.020446066 0.015725793 0.025262847 0.020349557 -125.9264 0 5300 -125.9264 -125.9264 0.0012116288 0.00090517163 0.0042450614 -0.0015153466 -125.9264 0 5400 -125.9264 -125.9264 0.0012146772 0.001674392 0.00096606769 0.001003572 -125.9264 0 5500 -125.9264 -125.9264 -7.9900409e-06 -1.4121526e-05 -5.748254e-07 -9.2737717e-06 -125.9264 0 5600 -125.9264 -125.9264 -9.3271939e-07 6.5657735e-07 -2.1763592e-06 -1.2783763e-06 -125.9264 0 5700 -125.9264 -125.9264 -7.8381575e-07 -6.1588079e-07 2.5295592e-06 -4.2651256e-06 -125.9264 0 5800 -125.9264 -125.9264 3.8372753e-08 9.247458e-08 -6.5533169e-09 2.9196996e-08 -125.9264 0 5900 -125.9264 -125.9264 1.5845613e-09 9.9832508e-09 -5.8611409e-09 6.3157395e-10 -125.9264 0 6000 -125.9264 -125.9264 -1.2151162e-09 1.5642451e-08 -8.101478e-09 -1.1186322e-08 -125.9264 0 6029 -125.9264 -125.9264 -3.5754749e-09 -3.2625474e-09 -4.5356902e-09 -2.9281871e-09 -125.9264 0 Loop time of 8.79007 on 1 procs for 3372 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 = -123.506558135 -125.926404207 -125.926404207 Force two-norm initial, final = 37.0124 1.70977e-11 Force max component initial, final = 34.8335 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 3372 6739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8151 | 5.8151 | 5.8151 | 0.0 | 66.15 Neigh | 1.7077 | 1.7077 | 1.7077 | 0.0 | 19.43 Comm | 0.40654 | 0.40654 | 0.40654 | 0.0 | 4.62 Output | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8599 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 420.172 Neighbor list builds = 1134 Dangerous builds = 742 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6029 -125.92919 -125.92919 7.0809733 9.564285 9.5862303 2.0924047 -125.92919 0 6100 -125.92919 -125.92919 -0.00023538833 -0.0010671691 0.00091010164 -0.00054909754 -125.92919 0 6200 -125.92919 -125.92919 2.3175847e-06 -3.6846588e-06 1.5435388e-05 -4.7979748e-06 -125.92919 0 6263 -125.92919 -125.92919 7.6924008e-07 1.1102899e-06 1.034138e-06 1.632924e-07 -125.92919 0 Loop time of 0.339838 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.929187415 -125.929187665 -125.929187665 Force two-norm initial, final = 0.0337503 4.2835e-09 Force max component initial, final = 0.0236109 2.73467e-09 Final line search alpha, max atom move = 1 2.73467e-09 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28726 | 0.28726 | 0.28726 | 0.0 | 84.53 Neigh | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.71 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 3.64 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.08 Other | | 0.03751 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49011 ave 49011 max 49011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49011 Ave neighs/atom = 422.509 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 : 6263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6263 -125.63853 -125.63853 591.46095 -701.34865 934.60807 1541.1234 -125.63853 0 6300 -125.70099 -125.70099 -173.77131 -137.57531 -249.11325 -134.62538 -125.70099 0 6400 -125.70586 -125.70586 -2.2920147 -2.717605 -2.7022835 -1.4561557 -125.70586 0 6500 -125.70605 -125.70605 0.81204878 0.84268443 0.28840962 1.3050523 -125.70605 0 6600 -125.70605 -125.70605 0.011897242 0.1996627 -0.16350742 -0.00046355407 -125.70605 0 6700 -125.70605 -125.70605 -0.0035073429 -0.0031079261 -0.0042794136 -0.0031346889 -125.70605 0 6800 -125.70605 -125.70605 -0.0018126218 0.00046461172 -0.0024422129 -0.0034602643 -125.70605 0 6900 -125.70605 -125.70605 -0.00048278265 -0.00038267762 0.00025574337 -0.0013214137 -125.70605 0 7000 -125.70605 -125.70605 -1.8419785e-08 -6.8471258e-07 3.5326856e-07 2.7618467e-07 -125.70605 0 7100 -125.70605 -125.70605 5.3481038e-09 2.4411655e-09 1.070895e-08 2.894196e-09 -125.70605 0 7144 -125.70605 -125.70605 4.757937e-09 3.9849984e-09 -6.1143688e-10 1.0900249e-08 -125.70605 0 Loop time of 1.80415 on 1 procs for 881 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 = -125.638527948 -125.706047077 -125.706047077 Force two-norm initial, final = 4.84724 3.01554e-11 Force max component initial, final = 3.79585 2.68406e-11 Final line search alpha, max atom move = 1 2.68406e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3595 | 1.3595 | 1.3595 | 0.0 | 75.36 Neigh | 0.16741 | 0.16741 | 0.16741 | 0.0 | 9.28 Comm | 0.081565 | 0.081565 | 0.081565 | 0.0 | 4.52 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.1944 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48891 ave 48891 max 48891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48891 Ave neighs/atom = 421.474 Neighbor list builds = 178 Dangerous builds = 128 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7144 -125.70594 -125.70594 0.2328711 -0.15911984 0.24011978 0.61761335 -125.70594 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7144 -125.70594 -125.70594 0.2328711 -0.15911984 0.24011978 0.61761335 -125.70594 0 7195 -125.70594 -125.70594 -0.0011947667 0.0079836384 -0.013755432 0.0021874941 -125.70594 0 Loop time of 0.0667009 on 1 procs for 51 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 = -125.705938409 -125.705938424 -125.705938424 Force two-norm initial, final = 0.00171732 4.25666e-05 Force max component initial, final = 0.00152301 3.39203e-05 Final line search alpha, max atom move = 1 3.39203e-05 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057296 | 0.057296 | 0.057296 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023675 | 0.0023675 | 0.0023675 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.06 Other | | 0.006998 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7195 -125.7059 -125.7059 0.074397771 -0.044046369 0.064372917 0.20286676 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7195 -125.7059 -125.7059 0.074397771 -0.044046369 0.064372917 0.20286676 -125.7059 0 7200 -125.7059 -125.7059 0.0010960542 0.0090420478 0.0041045976 -0.0098584827 -125.7059 0 7300 -125.7059 -125.7059 6.8039727e-07 0.00015373828 -0.00013308153 -1.8615567e-05 -125.7059 0 7400 -125.7059 -125.7059 -6.4972135e-09 3.9598662e-08 -8.2869231e-08 2.3778928e-08 -125.7059 0 7436 -125.7059 -125.7059 -5.6081688e-09 -9.2710932e-09 -1.1818738e-09 -6.3715395e-09 -125.7059 0 Loop time of 0.579488 on 1 procs for 241 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 = -125.70590465 -125.705904652 -125.705904652 Force two-norm initial, final = 0.000548891 2.80633e-11 Force max component initial, final = 0.00050026 2.28621e-11 Final line search alpha, max atom move = 1 2.28621e-11 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50355 | 0.50355 | 0.50355 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030828 | 0.030828 | 0.030828 | 0.0 | 5.32 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.04 Other | | 0.04479 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7436 -125.70595 -125.70595 -0.081683356 0.055032104 -0.083830669 -0.2162515 -125.70595 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7436 -125.70595 -125.70595 -0.081683356 0.055032104 -0.083830669 -0.2162515 -125.70595 0 7500 -125.70595 -125.70595 -1.9591876e-05 0.00010586307 -0.00018246439 1.7825695e-05 -125.70595 0 7600 -125.70595 -125.70595 -8.974654e-06 -4.3295759e-06 -9.9889007e-06 -1.2605486e-05 -125.70595 0 7700 -125.70595 -125.70595 2.0020274e-09 1.151553e-08 3.0932902e-10 -5.8187774e-09 -125.70595 0 7750 -125.70595 -125.70595 3.9166915e-10 -2.479594e-10 3.8774377e-10 1.0352231e-09 -125.70595 0 Loop time of 0.993233 on 1 procs for 314 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 = -125.705945768 -125.70594577 -125.70594577 Force two-norm initial, final = 0.000599708 3.32236e-12 Force max component initial, final = 0.000533267 2.55282e-12 Final line search alpha, max atom move = 1 2.55282e-12 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81981 | 0.81981 | 0.81981 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 3.84 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.04 Other | | 0.1348 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7750 -125.70592 -125.70592 0.060504187 -0.040901569 0.062164253 0.16024988 -125.70592 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7750 -125.70592 -125.70592 0.060504187 -0.040901569 0.062164253 0.16024988 -125.70592 0 7800 -125.70592 -125.70592 -0.012396166 -0.017214746 -0.011648762 -0.0083249895 -125.70592 0 7900 -125.70592 -125.70592 -3.37197e-06 -2.0328921e-06 -5.0845166e-06 -2.9985013e-06 -125.70592 0 7986 -125.70592 -125.70592 -1.682616e-09 -1.7352545e-09 9.1309047e-10 -4.225684e-09 -125.70592 0 Loop time of 0.396153 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.705915849 -125.70591585 -125.70591585 Force two-norm initial, final = 0.000444672 1.27221e-11 Force max component initial, final = 0.000395169 1.04203e-11 Final line search alpha, max atom move = 1 1.04203e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33477 | 0.33477 | 0.33477 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 3.63 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.07 Other | | 0.04667 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7986 -125.7059 -125.7059 0.021184294 -0.014134534 0.021672493 0.056014922 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7986 -125.7059 -125.7059 0.021184294 -0.014134534 0.021672493 0.056014922 -125.7059 0 8000 -125.7059 -125.7059 0.0010682445 -0.00033480971 0.00036756074 0.0031719823 -125.7059 0 8100 -125.7059 -125.7059 -5.0131458e-06 -2.073859e-05 -1.0077941e-05 1.5777094e-05 -125.7059 0 8200 -125.7059 -125.7059 1.4933394e-09 6.2795569e-09 -5.7408816e-10 -1.2254506e-09 -125.7059 0 8224 -125.7059 -125.7059 4.6009408e-09 -5.2134548e-10 4.1167211e-09 1.0207447e-08 -125.7059 0 Loop time of 0.781654 on 1 procs for 238 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 = -125.705904652 -125.705904652 -125.705904652 Force two-norm initial, final = 0.000155094 2.84322e-11 Force max component initial, final = 0.00013813 2.51711e-11 Final line search alpha, max atom move = 1 2.51711e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6683 | 0.6683 | 0.6683 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 3.41 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.04 Other | | 0.0863 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8224 -125.70591 -125.70591 -0.018135359 0.012630721 -0.018817153 -0.048219643 -125.70591 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8224 -125.70591 -125.70591 -0.018135359 0.012630721 -0.018817153 -0.048219643 -125.70591 0 8300 -125.70591 -125.70591 -2.0887316e-06 -3.6552639e-06 -1.0042068e-05 7.4311375e-06 -125.70591 0 8400 -125.70591 -125.70591 8.8852853e-09 7.6138943e-08 -4.769837e-08 -1.784717e-09 -125.70591 0 8442 -125.70591 -125.70591 -2.0431815e-09 -1.6811239e-09 -2.1623519e-09 -2.2860687e-09 -125.70591 0 Loop time of 0.641375 on 1 procs for 218 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 = -125.705912177 -125.705912177 -125.705912177 Force two-norm initial, final = 0.000134657 1.28575e-11 Force max component initial, final = 0.000118908 5.63735e-12 Final line search alpha, max atom move = 1 5.63735e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57776 | 0.57776 | 0.57776 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011662 | 0.011662 | 0.011662 | 0.0 | 1.82 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.05 Other | | 0.0516 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8442 -125.70591 -125.70591 0.013982812 -0.0096611823 0.014470018 0.037139601 -125.70591 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8442 -125.70591 -125.70591 0.013982812 -0.0096611823 0.014470018 0.037139601 -125.70591 0 8500 -125.70591 -125.70591 2.8369225e-05 2.5498843e-05 3.2162927e-05 2.7445904e-05 -125.70591 0 8600 -125.70591 -125.70591 -2.1863827e-08 -3.1463249e-08 3.934043e-09 -3.8062276e-08 -125.70591 0 8672 -125.70591 -125.70591 -2.7738247e-09 -3.3573375e-09 -5.4914402e-10 -4.4149926e-09 -125.70591 0 Loop time of 0.3836 on 1 procs for 230 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.705906074 -125.705906074 -125.705906074 Force two-norm initial, final = 0.000103519 1.41443e-11 Force max component initial, final = 9.15846e-05 1.08872e-11 Final line search alpha, max atom move = 1 1.08872e-11 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33826 | 0.33826 | 0.33826 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011187 | 0.011187 | 0.011187 | 0.0 | 2.92 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.07 Other | | 0.03384 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8672 -125.7059 -125.7059 0.0041528515 -0.0029697847 0.0043474962 0.011080843 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8672 -125.7059 -125.7059 0.0041528515 -0.0029697847 0.0043474962 0.011080843 -125.7059 0 8700 -125.7059 -125.7059 0.00066398441 0.00059494029 0.00072447842 0.00067253451 -125.7059 0 8800 -125.7059 -125.7059 -1.6786397e-09 -3.1156938e-10 -1.2451238e-08 7.7268884e-09 -125.7059 0 8900 -125.7059 -125.7059 2.0425397e-09 1.409052e-09 3.8158464e-09 9.0272074e-10 -125.7059 0 9000 -125.7059 -125.7059 3.8714802e-09 -2.1492958e-09 9.8973167e-09 3.8664198e-09 -125.7059 0 9063 -125.7059 -125.7059 -5.3280146e-10 -1.1907541e-09 8.1422254e-10 -1.2218729e-09 -125.7059 0 Loop time of 0.54073 on 1 procs for 391 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 = -125.705904652 -125.705904652 -125.705904652 Force two-norm initial, final = 3.11692e-05 4.86765e-12 Force max component initial, final = 2.73249e-05 3.01309e-12 Final line search alpha, max atom move = 1 3.01309e-12 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46283 | 0.46283 | 0.46283 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 3.56 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.08 Other | | 0.05811 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9063 -125.70591 -125.70591 -0.0056770977 0.0037215098 -0.0057749016 -0.014977901 -125.70591 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9063 -125.70591 -125.70591 -0.0056770977 0.0037215098 -0.0057749016 -0.014977901 -125.70591 0 9100 -125.70591 -125.70591 0.00071481898 0.00052138339 0.00050072564 0.0011223479 -125.70591 0 9200 -125.70591 -125.70591 1.2927852e-08 -2.9145072e-07 4.0148839e-07 -7.1254122e-08 -125.70591 0 9284 -125.70591 -125.70591 3.7544131e-08 7.5115408e-08 1.0861725e-08 2.6655259e-08 -125.70591 0 Loop time of 0.430315 on 1 procs for 221 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 = -125.70590791 -125.70590791 -125.70590791 Force two-norm initial, final = 4.13716e-05 1.99451e-10 Force max component initial, final = 3.69349e-05 1.85231e-10 Final line search alpha, max atom move = 1 1.85231e-10 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34758 | 0.34758 | 0.34758 | 0.0 | 80.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 5.11 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.05 Other | | 0.06049 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9284 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9284 -125.70591 -125.70591 0.0040673431 -0.0026971039 0.0041527788 0.010746355 -125.70591 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9284 -125.70591 -125.70591 0.0040673431 -0.0026971039 0.0041527788 0.010746355 -125.70591 0 9300 -125.70591 -125.70591 0.0002085986 0.00023920221 0.00022268788 0.00016390572 -125.70591 0 9400 -125.70591 -125.70591 3.0671757e-07 3.2522189e-07 2.7440619e-07 3.2052462e-07 -125.70591 0 9500 -125.70591 -125.70591 -7.269646e-10 -1.0265482e-09 -1.4681498e-09 3.1380416e-10 -125.70591 0 9506 -125.70591 -125.70591 -2.4544535e-09 4.7447054e-09 -4.7236761e-09 -7.3843899e-09 -125.70591 0 Loop time of 0.495139 on 1 procs for 222 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.705905696 -125.705905696 -125.705905696 Force two-norm initial, final = 2.97275e-05 2.53716e-11 Force max component initial, final = 2.65e-05 1.82096e-11 Final line search alpha, max atom move = 1 1.82096e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42188 | 0.42188 | 0.42188 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 2.32 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.05 Other | | 0.06145 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -125.7059 -125.7059 0.0016098107 -0.0010243445 0.0016221544 0.0042316222 -125.7059 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -125.7059 -125.7059 0.0016098107 -0.0010243445 0.0016221544 0.0042316222 -125.7059 0 9600 -125.7059 -125.7059 3.7959544e-09 -1.777109e-07 1.1986026e-07 6.9238506e-08 -125.7059 0 9649 -125.7059 -125.7059 2.9553458e-09 2.7986923e-09 2.9748969e-09 3.0924481e-09 -125.7059 0 Loop time of 0.38897 on 1 procs for 143 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.705904652 -125.705904652 -125.705904652 Force two-norm initial, final = 1.16582e-05 1.83662e-11 Force max component initial, final = 1.0435e-05 7.62584e-12 Final line search alpha, max atom move = 1 7.62584e-12 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34417 | 0.34417 | 0.34417 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014256 | 0.014256 | 0.014256 | 0.0 | 3.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Other | | 0.03036 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9649 -125.7059 -125.7059 -0.00084767509 0.00064847595 -0.00090843807 -0.0022830632 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9649 -125.7059 -125.7059 -0.00084767509 0.00064847595 -0.00090843807 -0.0022830632 -125.7059 0 9700 -125.7059 -125.7059 5.1770343e-07 -5.6098888e-06 3.7064795e-05 -2.9901796e-05 -125.7059 0 9800 -125.7059 -125.7059 1.4069074e-09 1.0017324e-09 -1.6102593e-10 3.3800158e-09 -125.7059 0 9840 -125.7059 -125.7059 4.2808668e-10 1.5621493e-10 9.5841068e-10 1.6963442e-10 -125.7059 0 Loop time of 0.57795 on 1 procs for 191 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 = -125.705904778 -125.705904778 -125.705904778 Force two-norm initial, final = 6.58785e-06 3.14672e-12 Force max component initial, final = 5.62993e-06 2.3634e-12 Final line search alpha, max atom move = 1 2.3634e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51323 | 0.51323 | 0.51323 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032655 | 0.032655 | 0.032655 | 0.0 | 5.65 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Other | | 0.0318 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9840 -125.7059 -125.7059 0.00073102646 -0.0005333399 0.0007705472 0.0019558721 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9840 -125.7059 -125.7059 0.00073102646 -0.0005333399 0.0007705472 0.0019558721 -125.7059 0 9900 -125.7059 -125.7059 2.9935971e-08 1.7489184e-07 -1.1229041e-07 2.7206488e-08 -125.7059 0 9917 -125.7059 -125.7059 8.6644496e-09 -2.4811708e-08 -4.5737453e-09 5.5378802e-08 -125.7059 0 Loop time of 0.267288 on 1 procs for 77 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.705904569 -125.705904569 -125.705904569 Force two-norm initial, final = 5.53764e-06 2.86635e-09 Force max component initial, final = 4.8231e-06 8.39098e-10 Final line search alpha, max atom move = 0.5 4.19549e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21705 | 0.21705 | 0.21705 | 0.0 | 81.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043919 | 0.0043919 | 0.0043919 | 0.0 | 1.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Other | | 0.04571 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9917 -125.7059 -125.7059 0.00011666185 -0.000115159 0.00013789136 0.00032725318 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9917 -125.7059 -125.7059 0.00011666185 -0.000115159 0.00013789136 0.00032725318 -125.7059 0 10000 -125.7059 -125.7059 2.3830544e-09 5.2651936e-09 2.3854077e-08 -2.1970107e-08 -125.7059 0 10084 -125.7059 -125.7059 1.1163951e-08 5.8643669e-09 9.4396967e-09 1.818779e-08 -125.7059 0 Loop time of 0.231119 on 1 procs for 167 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 = -125.705904652 -125.705904652 -125.705904652 Force two-norm initial, final = 1.12952e-06 5.42722e-11 Force max component initial, final = 8.06992e-07 4.48503e-11 Final line search alpha, max atom move = 1 4.48503e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19743 | 0.19743 | 0.19743 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083022 | 0.0083022 | 0.0083022 | 0.0 | 3.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.08 Other | | 0.02516 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10084 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10084 -125.7059 -125.7059 1.8481221e-05 5.2972283e-06 1.0142735e-05 4.00037e-05 -125.7059 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10084 -125.7059 -125.7059 1.8481221e-05 5.2972283e-06 1.0142735e-05 4.00037e-05 -125.7059 0 10100 -125.7059 -125.7059 -4.5705847e-06 -4.6237786e-06 -4.5753532e-06 -4.5126222e-06 -125.7059 0 10200 -125.7059 -125.7059 -3.969976e-09 -1.1399745e-08 4.7032121e-10 -9.805038e-10 -125.7059 0 10278 -125.7059 -125.7059 -1.4458496e-09 -1.5340429e-08 -8.8606102e-11 1.1091486e-08 -125.7059 0 Loop time of 0.278914 on 1 procs for 194 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 = -125.705904574 -125.705904574 -125.705904574 Force two-norm initial, final = 2.85063e-07 4.6867e-11 Force max component initial, final = 9.86474e-08 3.78288e-11 Final line search alpha, max atom move = 1 3.78288e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23784 | 0.23784 | 0.23784 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01 | 0.01 | 0.01 | 0.0 | 3.59 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.08 Other | | 0.03079 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10278 -125.7059 -125.7059 -0.00013512458 0.00010982738 -0.00014802925 -0.00036717187 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10278 -125.7059 -125.7059 -0.00013512458 0.00010982738 -0.00014802925 -0.00036717187 -125.7059 0 10300 -125.7059 -125.7059 -2.1141275e-06 -2.8168965e-05 -1.8662424e-05 4.0489006e-05 -125.7059 0 10333 -125.7059 -125.7059 -4.7242328e-08 2.3755869e-06 -3.1305387e-06 6.1322482e-07 -125.7059 0 Loop time of 0.0840259 on 1 procs for 55 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.705904569 -125.705904569 -125.705904569 Force two-norm initial, final = 1.09335e-06 9.92354e-09 Force max component initial, final = 9.0543e-07 7.71977e-09 Final line search alpha, max atom move = 1 7.71977e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07144 | 0.07144 | 0.07144 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030169 | 0.0030169 | 0.0030169 | 0.0 | 3.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.07 Other | | 0.009488 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10333 -125.7059 -125.7059 -0.00028876348 0.00021676965 -0.00030932213 -0.00077373795 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10333 -125.7059 -125.7059 -0.00028876348 0.00021676965 -0.00030932213 -0.00077373795 -125.7059 0 10400 -125.7059 -125.7059 9.7083077e-08 1.0892057e-07 1.1128115e-07 7.1047516e-08 -125.7059 0 10415 -125.7059 -125.7059 -3.2434636e-09 -5.0307756e-09 2.1494942e-10 -4.9145647e-09 -125.7059 0 Loop time of 0.186638 on 1 procs for 82 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 = -125.705904637 -125.705904637 -125.705904637 Force two-norm initial, final = 2.20946e-06 4.31456e-11 Force max component initial, final = 1.908e-06 1.24057e-11 Final line search alpha, max atom move = 1 1.24057e-11 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16759 | 0.16759 | 0.16759 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046053 | 0.0046053 | 0.0046053 | 0.0 | 2.47 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.05 Other | | 0.01432 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10415 -125.7059 -125.7059 0.00016355406 -0.00012027105 0.00017286638 0.00043806686 -125.7059 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10415 -125.7059 -125.7059 0.00016355406 -0.00012027105 0.00017286638 0.00043806686 -125.7059 0 10500 -125.7059 -125.7059 -3.314488e-08 8.3273942e-08 -1.998469e-07 1.7138321e-08 -125.7059 0 Loop time of 0.258753 on 1 procs for 85 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 = -125.705904593 -125.705904594 -125.705904594 Force two-norm initial, final = 1.24376e-06 5.54307e-10 Force max component initial, final = 1.08025e-06 4.92814e-10 Final line search alpha, max atom move = 1 4.92814e-10 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22748 | 0.22748 | 0.22748 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045862 | 0.0045862 | 0.0045862 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Other | | 0.02658 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10500 -125.7059 -125.7059 0.00012512589 -9.4044869e-05 0.0001331257 0.00033629685 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10500 -125.7059 -125.7059 0.00012512589 -9.4044869e-05 0.0001331257 0.00033629685 -125.7059 0 10577 -125.7059 -125.7059 -4.0800546e-08 -1.8949062e-07 1.4344527e-07 -7.6356284e-08 -125.7059 0 Loop time of 0.107731 on 1 procs for 77 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -125.705904569 -125.705904569 -125.705904569 Force two-norm initial, final = 9.63022e-07 8.9782e-10 Force max component initial, final = 8.29293e-07 4.67276e-10 Final line search alpha, max atom move = 0.5 2.33638e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09205 | 0.09205 | 0.09205 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.08 Other | | 0.01172 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10577 -125.7059 -125.7059 8.6719931e-05 -6.8179791e-05 9.3928349e-05 0.00023441124 -125.7059 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10577 -125.7059 -125.7059 8.6719931e-05 -6.8179791e-05 9.3928349e-05 0.00023441124 -125.7059 0 10600 -125.7059 -125.7059 2.9531623e-06 3.2922234e-06 2.7238024e-06 2.843461e-06 -125.7059 0 10700 -125.7059 -125.7059 -5.12158e-08 -2.2767455e-08 -3.2906831e-08 -9.7973116e-08 -125.7059 0 10800 -125.7059 -125.7059 1.3276533e-09 1.1549173e-09 1.5251179e-09 1.3029246e-09 -125.7059 0 10854 -125.7059 -125.7059 -2.199854e-10 -1.4782818e-10 -1.7124514e-10 -3.4088287e-10 -125.7059 0 Loop time of 0.40579 on 1 procs for 277 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 = -125.705904562 -125.705904562 -125.705904562 Force two-norm initial, final = 6.84558e-07 1.699e-12 Force max component initial, final = 5.78048e-07 8.40602e-13 Final line search alpha, max atom move = 1 8.40602e-13 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34522 | 0.34522 | 0.34522 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.67 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.08 Other | | 0.04526 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10854 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10854 -125.7059 -125.7059 4.8362219e-05 -4.1852608e-05 5.4244115e-05 0.00013269515 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10854 -125.7059 -125.7059 4.8362219e-05 -4.1852608e-05 5.4244115e-05 0.00013269515 -125.7059 0 10900 -125.7059 -125.7059 -2.7323386e-06 -1.6086649e-06 -3.8500788e-06 -2.7382722e-06 -125.7059 0 10999 -125.7059 -125.7059 -2.8940531e-09 -7.878819e-09 -3.9337169e-09 3.1303766e-09 -125.7059 0 Loop time of 0.222109 on 1 procs for 145 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 = -125.705904574 -125.705904574 -125.705904574 Force two-norm initial, final = 4.11383e-07 2.38832e-11 Force max component initial, final = 3.2722e-07 1.94288e-11 Final line search alpha, max atom move = 1 1.94288e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18866 | 0.18866 | 0.18866 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079927 | 0.0079927 | 0.0079927 | 0.0 | 3.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.07 Other | | 0.02526 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10999 -125.7059 -125.7059 -1.9384325e-05 1.7651122e-05 -2.2183519e-05 -5.3620578e-05 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10999 -125.7059 -125.7059 -1.9384325e-05 1.7651122e-05 -2.2183519e-05 -5.3620578e-05 -125.7059 0 11000 -125.7059 -125.7059 1.973687e-05 2.0496069e-05 1.5644315e-05 2.3070225e-05 -125.7059 0 11100 -125.7059 -125.7059 -1.087227e-09 2.5006097e-09 -2.1878031e-09 -3.5744877e-09 -125.7059 0 11174 -125.7059 -125.7059 -6.1600705e-09 -7.4730858e-09 3.7178504e-09 -1.4724976e-08 -125.7059 0 Loop time of 0.267234 on 1 procs for 175 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 = -125.705904566 -125.705904566 -125.705904566 Force two-norm initial, final = 1.72777e-07 4.21297e-11 Force max component initial, final = 1.32226e-07 3.63111e-11 Final line search alpha, max atom move = 1 3.63111e-11 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.227 | 0.227 | 0.227 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096331 | 0.0096331 | 0.0096331 | 0.0 | 3.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.08 Other | | 0.03036 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11174 -125.7059 -125.7059 -2.8987162e-05 2.4185993e-05 -3.2060997e-05 -7.9086481e-05 -125.7059 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11174 -125.7059 -125.7059 -2.8987162e-05 2.4185993e-05 -3.2060997e-05 -7.9086481e-05 -125.7059 0 11200 -125.7059 -125.7059 -1.7749366e-08 5.1542506e-07 -2.2227652e-07 -3.4639663e-07 -125.7059 0 11300 -125.7059 -125.7059 4.5805516e-10 4.6073214e-08 -1.9188846e-08 -2.5510202e-08 -125.7059 0 11326 -125.7059 -125.7059 -1.3730734e-09 -1.2587121e-09 3.3131616e-10 -3.1918241e-09 -125.7059 0 Loop time of 0.312031 on 1 procs for 152 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 = -125.705904562 -125.705904562 -125.705904562 Force two-norm initial, final = 2.39319e-07 1.31833e-11 Force max component initial, final = 1.95024e-07 7.8709e-12 Final line search alpha, max atom move = 1 7.8709e-12 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24755 | 0.24755 | 0.24755 | 0.0 | 79.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007971 | 0.007971 | 0.007971 | 0.0 | 2.55 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.06 Other | | 0.05629 | | | 18.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48907 ave 48907 max 48907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48907 Ave neighs/atom = 421.612 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:26 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************